smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cccc2c1CC[C@@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21 13643282 DZPKRGYYFQWIFE-XMMPIXPASA-N 443.591 4.495 0 1 IIAF CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccccc1O 27559738 WSUCZJGZHUFDQE-IUGBQFMMSA-N 438.612 4.471 0 1 IIAF CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 28475388 KECQCXBFPDGSOO-NRFANRHFSA-N 449.517 4.040 0 1 IIAF CCN(CC)CCCC(=O)c1ccc(O[C@H]2Cc3cc(OC)c(OC)cc3C2=O)cc1 40848253 IAVYLAZBAFDIRN-DEOSSOPVSA-N 425.525 4.195 0 1 IIAF O[C@H]1[C@H](O)CO[C@@H](n2cc(Cc3ccc(-c4ccccc4)cc3)c3c(Cl)cccc32)[C@@H]1O 66099729 SUZMYAKJIQEHGV-BIGMCNFVSA-N 449.934 4.164 0 1 IIAF Cc1cccc(-c2nc(N3CCC[C@H](C(N)=O)C3)ncc2-c2nc3ccccc3s2)c1 82173347 QRNLYAUQBYSLGC-KRWDZBQOSA-N 429.549 4.430 0 1 IIAF Fc1ccc(CNc2ncnc3c2nc(-c2cccnc2)n3CCN2CCCCC2)cc1 82185615 LOUJYKYMWMSLPO-UHFFFAOYSA-N 431.519 4.125 0 1 IIAF O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166696299 ROVKZKSUKSIJRM-HSZRJFAPSA-N 444.535 4.394 0 1 IIAF C[C@H](NC(=O)C(C)(C)F)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709553 XQGVHGXPMRAXNM-JTSKRJEESA-N 441.547 4.453 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@H](N)CC2 202732720 BUSXFTXMQRDEBO-DHIUTWEWSA-N 435.033 4.202 0 1 IIAF C[C@@H]1c2ncn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218532258 XWBAPCGFVQFCSO-SNVBAGLBSA-N 439.800 4.233 0 1 IIAF COCCOc1ccc(Oc2cc(C(F)(F)F)ccc2C(=O)Nc2cc[nH]c(=O)c2)cc1 223858215 CRIVLAVCQBIGSC-UHFFFAOYSA-N 448.397 4.464 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 586934939 DMABOPHXZBMNSA-GFCCVEGCSA-N 431.370 4.037 0 1 IIAF COc1cc(Br)c([C@H](N)c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1OC 586974194 CIWPADVFPJMUJB-AWEZNQCLSA-N 446.223 4.289 0 1 IIAF NS(=O)(=O)c1cccc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc12 587056362 MTNIJYSZEWWCDK-UHFFFAOYSA-N 438.292 4.356 0 1 IIAF Cn1cc([C@@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587337573 BJLLZMZPFGTYRL-WIOPSUGQSA-N 431.419 4.362 0 1 IIAF CC(C)(C)OC(=O)[C@@]1(C2=COCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355967 HRXKJRSBJJPIPP-YKSBVNFPSA-N 426.440 4.275 0 1 IIAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587393451 GOFVRJBYBFNXBE-HXUWFJFHSA-N 430.464 4.011 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)c4ccccc4)c(OC)c1)[C@@H](C2)C3=O 587441455 TZWWIEUMNJGLFT-AFMDSPMNSA-N 430.456 4.454 0 1 IIAF COC(OC)c1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccnc1Cl 587552252 PCWJIPNCUFOXRT-YLJYHZDGSA-N 427.840 4.435 0 1 IIAF O=C(O)c1ccc([C@]2(c3cc[nH]c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588869 MJYUDIDBRTUTLY-PXDATVDWSA-N 427.412 4.324 0 1 IIAF COc1cc(Br)cnc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587686828 SYQWJDWMZHPLNY-AYVTZFPOSA-N 430.115 4.378 0 1 IIAF CCn1cc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587714792 AYTYNHRKEGSUDD-OVWNDWIMSA-N 444.295 4.115 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)N3CCCC3)cc2)N1 587763832 AGLLHLZEFVVEHK-RCDICMHDSA-N 447.348 4.213 0 1 IIAF CC(C)(C)OC(=O)NC[C@H]1Cc2c3cccc2[C@]2(C(=O)Nc4ccc5ccccc5c42)N1C3 962646295 ZIXKJWFNVJFCKZ-CLYVBNDRSA-N 441.531 4.301 0 1 IIAF CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(O)nccc4c3)c2)cc1 1857549792 SVEONBSPQYEXLI-UHFFFAOYSA-N 446.532 4.035 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3cc(=N)c4ccccc4[nH]3)CC1)C2 1857630736 IVWHCJWPOJBTGB-IBGZPJMESA-N 445.563 4.322 0 1 IIAF CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356321879 BPYSIBBIDTVCQX-XLUQBVNSSA-N 434.617 4.135 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCOCCO 4212678 JGBKJMVRIIWLEV-DQEYMECFSA-N 438.568 4.493 0 1 IIAF CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCN1CCOCC1 4213417 ZZBLHOCMPNAZFG-RPBOFIJWSA-N 437.584 4.302 0 1 IIAF COc1cc([C@H]2CC[C@@H](OCCCn3c(C)nc4cnccc43)O2)cc(OC)c1OC 11687529 VMYSWDNNDBESMT-KNQAVFIVSA-N 427.501 4.050 0 1 IIAF Cc1nc(C)c(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccccn4)c3)oc2C)s1 11970482 CTDSTNZKICWUKE-UHFFFAOYSA-N 447.520 4.301 0 1 IIAF Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(C[C@@H]2SC(=O)NC2=O)s1 13887483 KVKCZUHLEJGMPF-AEFFLSMTSA-N 428.535 4.272 0 1 IIAF CC[C@@H](C)[C@@H](NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O 26772171 QNCAEINNKYAMHG-BIBXISHDSA-N 427.497 4.321 0 1 IIAF biogenic COc1ccccc1CCN(C(=O)c1ccc(OCc2ccccc2)cc1)[C@@H]1CCNC1 28823617 HANVMPYHKVVYQL-XMMPIXPASA-N 430.548 4.321 0 1 IIAF CCOc1cc(C(=O)Nc2ccc(Cl)c(C3=NCCN3)c2)cc(OCC)c1OCC 45245177 RVPMEKCHZUSLPB-UHFFFAOYSA-N 431.920 4.138 0 1 IIAF CC(=O)NCCn1c(CC(C)C)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189769 QBMFAGSNZWBTMB-UHFFFAOYSA-N 449.386 4.122 0 1 IIAF Cc1ccc([C@@H](CO)NC(=O)c2cc(-c3nc(Nc4ccccc4)ncc3C)c[nH]2)cc1F 87612970 FZDIEWVFFAHVIJ-JOCHJYFZSA-N 445.498 4.435 0 1 IIAF Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(F)cc4F)s3)nc2n1 96928616 RCRDSRMUDGLNKC-UHFFFAOYSA-N 436.538 4.455 0 1 IIAF CCc1nc2c3ccccc3nc-2c(O)n1CCCN1CCN(c2ccccc2OC)CC1 100858468 PFAQKUQPCOULOJ-UHFFFAOYSA-N 445.567 4.025 0 1 IIAF COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CC[C@H](N)CC5)c4n3)cnc2c1 103240622 QQQWALLKBNQXFJ-KDURUIRLSA-N 432.524 4.223 0 1 IIAF CCOC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)N=C1C 103540496 IZGGZLPEXFQKCT-ZFMLPXDISA-N 434.492 4.133 0 1 IIAF C[C@@H](Oc1cc(-c2ccc(OCC(F)(F)F)nc2)cc2ncccc12)[C@H]1CNC(=O)C1 147830864 QGMAFJPFNMXXJV-CZUORRHYSA-N 431.414 4.141 0 1 IIAF O=C(c1ccccc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2cccs2)c1 205653329 YHWXLTYWQSZIKW-HXUWFJFHSA-N 430.533 4.080 0 1 IIAF CCc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2sccc2n1 220129819 TWUBDXFVCTXQSQ-UHFFFAOYSA-N 438.597 4.050 0 1 IIAF COc1cc(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143380 FGQLGUWVQDNDNK-UHFFFAOYSA-N 433.439 4.445 0 1 IIAF C[C@@]1(c2ccc(S(C)(=O)=O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333904 OAMULIIWDVPUJZ-GMAHTHKFSA-N 444.455 4.348 0 1 IIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587518222 CPPGCGKSLIXZTR-NLFFAJNJSA-N 443.540 4.088 0 1 IIAF CCCCCC(=O)c1c(O)cc(O)c(-c2nc3nc(O)nc(O)c3cc2CCCC)c1O 587562007 ZTZKZDLJBIAZAW-UHFFFAOYSA-N 441.484 4.325 0 1 IIAF CCOC(=O)c1c(Cc2cc(F)c(Cl)nc2Cl)[nH]c2ccc(S(C)(=O)=O)cc12 587650206 PMIKNOMSNJJKCV-UHFFFAOYSA-N 445.299 4.180 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587776711 YJEWDVFHLHBXPG-JGECGHQCSA-N 425.342 4.205 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2S(=O)(=O)c2ccccc2)N1 587841952 SOYWMISBJSORAJ-XCLFUZPHSA-N 449.345 4.250 0 1 IIAF CCn1cc(Br)c(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)n1 587860970 HMQURCPRZANDAW-UHFFFAOYSA-N 443.223 4.245 0 1 IIAF COc1ccc(-c2ccnc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n2)cc1 587868246 JJPMCDSTWDVFTJ-UHFFFAOYSA-N 427.386 4.427 0 1 IIAF CCOC(=O)C1=C[C@]2(NC3(CC3)Cc3ccc(Br)cc32)c2ccccc2O1 961329286 XXXYORWQRKETPN-QFIPXVFZSA-N 426.310 4.210 0 1 IIAF CCOC(=O)CCCC[C@@]1(c2cccc(Cl)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962897879 NWSCESJCXYZQFM-CVDCTZTESA-N 433.907 4.445 0 1 IIAF COC(=O)C1=C(N)Oc2ccc(Br)cc2[C@H]1CC(=O)c1ccc(Cl)cc1 1857771339 QYGJKZXUEXXCIX-CQSZACIVSA-N 436.689 4.195 0 1 IIAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)cc(OC)c1 4052277 URDXOEPXNRMSTK-ZCYQVOJMSA-N 430.504 4.155 0 1 IIAF CC(C)(CO)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296914 ZBGDHFYPOYSPRI-HKUYNNGSSA-N 439.314 4.359 0 1 IIAF O=C(Nc1cccc(Cl)c1)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 45190797 IVFHUUHIAMUTGR-UHFFFAOYSA-N 428.323 4.362 0 1 IIAF C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@]4(O)[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4CC(=O)CC[C@@]45C)[C@@H]3CN2C1 64693655 QIIPLDGFOSWORQ-VZORCSEKSA-N 427.629 4.095 0 1 IIAF O=C1N(Cc2ccc(C(F)(F)F)cc2)c2ccccc2[C@]1(O)c1ccc2c(c1)OCO2 71341389 XOXGNUVRQAZNPQ-JOCHJYFZSA-N 427.378 4.217 0 1 IIAF Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1 72315812 SOEIQDGWTONCHH-UHFFFAOYSA-N 427.426 4.489 0 1 IIAF CC(=O)NCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2cccc(C)c2)n1 82147401 BHQDKRZKCXWKEX-UHFFFAOYSA-N 445.567 4.051 0 1 IIAF COCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccccc2F)n1 82151190 HWFBPLASYLDJKH-ZDUSMZPESA-N 426.536 4.142 0 1 IIAF O=C(N[C@H]1CCc2ccccc21)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82219903 JZAUBMAYGKHRGY-ACIOBRDBSA-N 436.552 4.263 0 1 IIAF COc1cccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3Cc2ccccc2Cl)c1 95894681 WOAUBZGAPTUEMV-ISJGIBHGSA-N 448.950 4.338 0 1 IIAF CCOC(=O)Cn1c(-c2ncsc2NC(=O)c2c(F)cccc2F)nc2ccccc21 96914905 QHUKJUXURQFKPI-UHFFFAOYSA-N 442.447 4.253 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCCC4)cc3)oc2c1 139338141 AKNRYYNNBAWWSI-QGZVFWFLSA-N 432.524 4.220 0 1 IIAF COc1ccccc1N1C(=O)CS[C@H]1c1cccc(C(=O)NCCc2ccc(O)cc2)c1 169343560 CTYHYEOMAVJPMK-VWLOTQADSA-N 448.544 4.152 0 1 IIAF COc1ccccc1-n1c(O)c2n(-c3ccccc3)[nH]c(C(=O)c3ccccc3)c-2c1=O 169688699 QZZKHOUJNRPPES-UHFFFAOYSA-N 425.444 4.006 0 1 IIAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 195121695 NBXXGHGXGUQPJP-PZGZPCIBSA-N 431.576 4.382 0 1 IIAF COc1ccc(OC)c(N(CCNC(C)C)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1 204151417 FXBPODZDHNYGBT-UHFFFAOYSA-N 432.528 4.173 0 1 IIAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O 220381281 KILRLNJOBPEYAV-SFHVURJKSA-N 429.307 4.282 0 1 IIAF O=C(OCCCF)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1cccc(/C=C\I)c1)N2 261088243 CYHDCZGFQGQXJH-CGWJJVIUSA-N 443.300 4.219 0 1 IIAF O=S(=O)(N[C@H]1CCC2(OC1)c1ccccc1CCc1ccccc12)c1ccc(F)cc1 473135992 MKRHOZDATVHENA-NRFANRHFSA-N 437.536 4.325 0 1 IIAF COC(=O)c1cccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586961222 QKCVCTYHQOLZQF-YSSFQJQWSA-N 439.537 4.044 0 1 IIAF O=C(Cc1ccc(Cl)cc1)c1nc2c(Cl)ncc(I)c2[nH]1 587069243 DJRDYHWIAPEFAJ-UHFFFAOYSA-N 432.048 4.295 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](Cn2cccnc2=O)(c2ccccc2)[C@@H]1c1ccc(F)cc1 587335885 ILUNUQNHBWGTTR-BVAGGSTKSA-N 442.446 4.043 0 1 IIAF O=C1c2ccc(O)cc2OC(C2CCOCC2)(C2CCOCC2)[C@@H]1c1ccc(F)cc1 587358221 PUPUMNFDDQGEHY-HSZRJFAPSA-N 426.484 4.482 0 1 IIAF COc1cccc2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C(I)=CO2 587385513 DIQHUIASBGVXCE-IBGZPJMESA-N 449.244 4.115 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572072 RDKVKGSGRPBLFB-XXBNENTESA-N 426.371 4.091 0 1 IIAF CC(=O)Nc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587576056 DZQVRWFNFZDFLV-RDGATRHJSA-N 447.443 4.073 0 1 IIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587714724 WUZHATLTIOKJEQ-ANRSDYALSA-N 436.247 4.195 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587793928 FOVZAQJYGIJSQX-PEBXRYMYSA-N 448.332 4.462 0 1 IIAF COc1ccc([C@@H](O)[C@H](C)c2nc3c(I)cnc(Cl)c3[nH]2)cc1 587935866 JQRVCARGIPOSOZ-RTHLEPHNSA-N 443.672 4.062 0 1 IIAF O=C(c1ccc2c(c1)NC(=O)C21CCNCC1)N1c2ccccc2COc2cc(F)ccc21 653719551 MWZOXMPLUULHMX-UHFFFAOYSA-N 443.478 4.270 0 1 IIAF CC(C)(C)OC(=O)N[C@H](CC1CC1)[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962661433 ICBJGNOJGQBNOS-OHUGHZGNSA-N 439.556 4.068 0 1 IIAF CCOP(=O)(CC[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C)OCC 963132400 BECAGSPTNHRKNU-KBPBESRZSA-N 448.478 4.087 0 1 IIAF Cc1cccc2[nH]cc([C@@]3(C(F)(F)F)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)c12 963218996 CGHVOADVGZAGTC-UGKGYDQZSA-N 425.410 4.429 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1ccc(C(C)(C)O)nc1 963854883 QATDLMIGSGFZQT-XMSQKQJNSA-N 440.540 4.343 0 1 IIAF O=C(c1ccoc1)N1C[C@H]2C[C@@]34CC[C@@H]1[C@H]2[C@]31CCN(CC2CC2)[C@H]4Cc2ccc(O)cc21 1772597436 LVZCCIOSHNXKHJ-VVAJKDKRSA-N 444.575 4.204 0 1 IIAF CCc1c(O)c(=O)ccn1Cc1cc2ccc(OCc3cc(F)cc(F)c3)cc2oc1=O 1857554238 AUFBLPZBQHDIQV-UHFFFAOYSA-N 439.414 4.128 0 1 IIAF Cc1cccc2nc(-c3c[nH]c4ncc(F)cc34)[nH]c(=N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c12 1857585822 FQDICWBLLPWQMP-JULDFFDYSA-N 445.498 4.344 0 1 IIAF C[C@]1(O)CCN(C(=O)c2ccccc2F)[C@H](c2cccs2)[C@H]1NC(=O)c1ccccc1 2356387679 DERUOAYMASZJPQ-LGVFNWMJSA-N 438.524 4.024 0 1 IIAF COc1cccc(/C=C2/N=C(C)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)c1 1635962 ZRSWSDNUBJGSGC-XQNSMLJCSA-N 436.471 4.010 0 1 IIAF O=C(C[C@@H]1c2ccccc2N=C(N2CCOCC2)N1c1ccccc1)NCc1ccccc1 27087745 AOVVNXHGLKHYAS-RUZDIDTESA-N 440.547 4.274 0 1 IIAF CC(C)n1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@H]3CO)nc21 27408259 IWTZDHWBKOLGBX-AWEZNQCLSA-N 435.359 4.287 0 1 IIAF C/C=C/[C@@H](O)[C@@H](C)C[C@@H](C)[C@H](OC(=O)CCC(=O)O)[C@@H](C)/C=C/C=C/C=C(\C)C(=O)O 36375380 VHBHOBSHJLAGMG-NZSMKANYSA-N 436.545 4.142 0 1 IIAF O=C1OC2(CCC(CNc3ccc(-c4ccccc4F)nn3)CC2)CN1c1cccnn1 64540256 APHCYXNTHOOUHH-UHFFFAOYSA-N 434.475 4.070 0 1 IIAF CNC(=O)[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12 84739542 BFXFATDFGYSQHY-QGZVFWFLSA-N 436.980 4.009 0 1 IIAF CCN[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1 88260963 FAYUCAHTDVXZKE-CLJLJLNGSA-N 440.653 4.199 0 1 IIAF CNC(=O)c1cccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1 95559705 UTRSLGXBKJOIRA-SVBPBHIXSA-N 445.538 4.475 0 1 IIAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c([C@H]3CC[C@@H](O)CC3)n2)C1 100637754 RYDRSNBFOLOIIW-GCLMUHHRSA-N 425.548 4.291 0 1 IIAF CNC(=O)COc1cccc([C@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 142412455 VWLWIJRHJNOVKE-AWEZNQCLSA-N 433.537 4.360 0 1 IIAF Cn1ccnc1CCNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146379929 NLPGAUNXSRSLHG-UHFFFAOYSA-N 432.597 4.141 0 1 IIAF O=C(CC1CCCC1)N1CC[C@@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166960725 SSGHMRINNAJBJV-HSZRJFAPSA-N 434.540 4.189 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4cnccc4o3)c2)c2cncnc21 169707974 GTHGHHRRAUWRSP-UHFFFAOYSA-N 426.436 4.032 0 1 IIAF Cc1cccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)n1 210605409 VTQZEHBHCKIDDI-UHFFFAOYSA-N 434.584 4.303 0 1 IIAF O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4cccc(OC(F)F)c4)nc3n2)C1)N1CCCC1 221403113 HOUKTPZRRLFIRU-MRXNPFEDSA-N 441.482 4.065 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1Cc1c2n[nH]c1C(=O)NCCc1cccnc1 253638305 JWDOKNDGPMTOKG-VJNNQTCJSA-N 442.563 4.053 0 1 IIAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc([C@H](N)N=O)ccc4[nH]3)cc2)c1C 586947306 LRQRWUXVWBCSLV-OAQYLSRUSA-N 435.509 4.371 0 1 IIAF N[C@@H](Cc1cccc(Br)c1)c1nc2cccc(I)c2[nH]1 586984195 OGCHTXQQPDKBAR-LBPRGKRZSA-N 442.098 4.173 0 1 IIAF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587406413 CDELCWAECDNLAG-RUZDIDTESA-N 431.444 4.291 0 1 IIAF COCCCOc1cc(Br)ccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587412964 KYDHKFHKCWVAPN-IERDGZPVSA-N 433.298 4.362 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2ccc(C(=O)O)cc21 587488561 KSSMNQNIYJLFOL-SANMLTNESA-N 428.440 4.496 0 1 IIAF COC(=O)C[C@]1(Cc2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557887 PPLYPLGDZIPDQH-URXFXBBRSA-N 440.398 4.177 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3C[C@H]2CN3C(=O)OC(C)(C)C)N1 587766150 FQPNBDYYADZDLE-MJAJYPSFSA-N 425.342 4.347 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C1 587774430 NOEJDUAFZHFRCO-UBHSHLNASA-N 425.342 4.205 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587777184 ZPUGSDSQIRPSDC-JGXCTOLASA-N 439.369 4.451 0 1 IIAF COC(=O)c1cc(OC)cc(OC)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587810404 XCLSRADVCUCFRV-APBUJDDRSA-N 438.293 4.016 0 1 IIAF COc1ccc(-c2ccc(CCC(=O)O)n2-c2cc(C(=O)O)ncc2Br)cc1 587942242 URNKNULTJOPZGS-UHFFFAOYSA-N 445.269 4.026 0 1 IIAF CCOC(=O)CCCC[C@@]1(C(=O)OCC)c2ccsc2CCN1Cc1cccn1C 962397640 KJGFGJQGVJZMDA-QHCPKHFHSA-N 432.586 4.027 0 1 IIAF COc1c(Cl)ccc([C@]2(C)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1F 962647152 YBKPMMJHRDDORZ-XIKOKIGWSA-N 433.785 4.249 0 1 IIAF Cc1cc(C)cc([C@]2([C@H]3CC[C@H](C(=O)O)CC3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963486945 AHJQTWNFMFKWIU-SOEYXYNYSA-N 437.536 4.051 0 1 IIAF CC(C)OC(=O)c1c(NC(=S)N2CCN(c3ccccc3)CC2)sc2c1CCC2 1857601845 GWERQURVGPGAHR-UHFFFAOYSA-N 429.611 4.321 0 1 IIAF COc1cc(CNC(=O)/C=C/c2cccc(O)c2)ccc1OCc1nc(C)c(C)nc1C 1857601858 JQRFEQZCXCCHKH-PKNBQFBNSA-N 433.508 4.025 0 1 IIAF COc1ccccc1C(=O)N1Cc2cc(NC(=O)c3cccc(Cl)c3)ccc2CC1=O 1857645997 ZYANMUOGHHKYJT-UHFFFAOYSA-N 434.879 4.326 0 1 IIAF C[C@@H]1CN[C@H]2C[C@@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 2356534559 MRVDRIWLSFSBPX-OJVWAODJSA-N 430.677 4.448 0 1 IIAF O=C(N[C@H]1CN(CC2CCCCC2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1 2356813147 CDTITAVFDYNQBY-IZZNHLLZSA-N 436.596 4.401 0 1 IIAF CC1(C)SC(=S)N(Cc2ccc3c(c2)OCO3)[C@@H]1N(O)C(=O)NC1CCCCC1 8666123 OLZNOLMCUCLSGY-QGZVFWFLSA-N 437.587 4.087 0 3 IIAF Cc1csc(N2CCC[C@@H]2c2nc3cc(C(F)(F)F)ccc3n2CCOCCO)n1 12489959 ICFNYIGWXLZHJT-QGZVFWFLSA-N 440.491 4.170 0 3 IIAF Cc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 15936122 QQJVUBKTYMLOPU-OAQYLSRUSA-N 435.553 4.079 0 3 IIAF Cc1cc(NC(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2c2ccc(F)cc2)no1 103814286 FZVJAVHRVXJMHQ-FXBPSFAMSA-N 448.483 4.259 0 3 IIAF Cn1c(O)c(C2=NN(c3ccccc3)[C@H](c3ccc4c(c3)OCO4)C2)c(=O)c2ccccc21 3846563 DSVSNYFPBDLCBM-NRFANRHFSA-N 439.471 4.329 0 1 IIAF biogenic CCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4206779 YAUJTGUNEJDCNI-ICSRJNTNSA-N 446.931 4.374 0 1 IIAF CCOCCN1CC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)CCCC1=N2 13580089 ISUODBCGVIJVJJ-SFHVURJKSA-N 449.320 4.255 0 1 IIAF COc1ccc2cc1-c1cc(ccc1OC)[C@H]1C[C@H](O)C[C@H]3CCC[C@@H](C[C@@H](O)CC2)N31 14584151 VGYYIDCLTXFNGW-ACRRGDEPSA-N 437.580 4.487 0 1 IIAF COC(=O)[C@H]1Cc2c(n(Cc3ccccc3)c3ccccc23)[C@@H](CCC(=O)O)N1C(C)C 17194500 PNCBQRPXYQKVKN-DHIUTWEWSA-N 434.536 4.404 0 1 IIAF c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCC2OCCCO2)CC1 22463277 ZUXIYCHITJQXIU-UHFFFAOYSA-N 439.625 4.450 0 1 IIAF in-man C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 45245392 AWLLLUUZEDOUOR-PZJWPPBQSA-N 440.551 4.097 0 1 IIAF O=C(c1ccccc1)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72100960 LPCGMVDPVPGAKZ-QFIPXVFZSA-N 440.469 4.479 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc(F)cc2)[C@@H](CO)N3)c1 95878628 SNXJRGXCCHJEEZ-GPUOULLFSA-N 432.495 4.491 0 1 IIAF O=C(C1CC1)[C@@H](c1ccccc1F)N1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O 103264275 ISQDWPKOVPQLEP-XLYVWGIVSA-N 425.437 4.311 0 1 IIAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2c(F)cccc2F)CC1 118204558 LAINCCALWZHWME-UHFFFAOYSA-N 427.417 4.474 0 1 IIAF Cn1cc(-c2cc(C(=O)N3CCCC3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144816653 QNSITEFZIFEOQH-QFIPXVFZSA-N 427.426 4.102 0 1 IIAF CC1(C)C[C@@H](NC(=S)Nc2cccc(Cl)c2)c2cc(NS(C)(=O)=O)ccc2O1 169339979 RNYFFZZFUMRQFO-MRXNPFEDSA-N 439.990 4.300 0 1 IIAF COc1ccc(-c2cccc(Nc3cc(N[C@@H]4CCCC[C@@H]4N)ccc3C(N)=O)n2)cc1 169341674 BKNYZFFOWONCHA-RBBKRZOGSA-N 431.540 4.282 0 1 IIAF COc1ccc(OC)c([C@@H]2N[C@@H](c3cc(OC)ccc3OC)[C@@H]3CC(C)C[C@@H]2C3=O)c1 169578758 ZUGNOPUJWKBNCS-TZYAJKAJSA-N 425.525 4.338 0 1 IIAF Cc1ccc(C(=O)N2CCC[C@H](Nc3ccc(C(F)(F)F)cn3)[C@H]2C)c(-n2nccn2)c1 225835008 ZRBIBMLFZDCZSU-QAPCUYQASA-N 444.461 4.095 0 1 IIAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc4cn(C)nc4c3)c2cn1)c1ccccc1 261118949 JEXHPFMNPSBDCE-OAQYLSRUSA-N 441.495 4.021 0 1 IIAF CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(O)cc(Cc3ccccc3)n2)c1O 299820853 IRMYNVGQVHHOMV-UHFFFAOYSA-N 433.917 4.058 0 1 IIAF COc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1C 299838027 QAGGNPYLFUGTSS-VWLOTQADSA-N 434.442 4.095 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)nc2c1 587003409 RTNSJHFJRCECPA-AWEZNQCLSA-N 447.720 4.489 0 1 IIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(O)cc4[nH]2)cn3C2CC2)C1 587172555 IFJRSHHNDJPBAC-AWEZNQCLSA-N 447.514 4.042 0 1 IIAF CCOC(=O)[C@@H](Cc1c(F)cccc1Cl)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421834 ASMCJMNMVVLLJI-LNPFQXMTSA-N 432.875 4.416 0 1 IIAF CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc(C(F)(F)F)c21 587558561 XBANXYPPSJIWEG-VGOFRKELSA-N 441.361 4.245 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cccc4c3n(c2=O)CCC4)N1 587790168 IAJXNUJNROVKDM-FKIZINRSSA-N 427.317 4.473 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 587863937 TVYOGCLORPUGAE-CQSZACIVSA-N 429.398 4.271 0 1 IIAF CCOC(=O)C1([C@]2(C)NCCc3cc(C)c(F)cc32)CCN(C(=O)OC(C)(C)C)CC1 962092559 NPHRCPAUNKORFX-HSZRJFAPSA-N 434.552 4.075 0 1 IIAF CC1(C)Cc2ncnc(N)c2[C@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962626090 FWGDVJCIMDOWCX-ZBLYBZFDSA-N 425.580 4.022 0 1 IIAF CCc1ccc(-c2nc3ncccn3c2[C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963233538 OWNSOACPLVECCW-UPVQGACJSA-N 449.514 4.195 0 1 IIAF C[C@@]1(CN2CCCCCC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963417304 QQLFRJVSCKBICA-WNCULLNHSA-N 445.563 4.411 0 1 IIAF Cc1c(N(CCC2CC2)S(=O)(=O)c2cnc(N(C)C)cc2N)sc2ccccc12 1772593780 FWDDOJDIKSNAJQ-UHFFFAOYSA-N 430.599 4.248 0 1 IIAF CCS(=O)(=O)NC(=O)c1ccc2c(-c3cnc(OCC(C)C)c(Cl)c3)cn(C)c2c1 1857775124 PMZAJXSRPAMGQD-UHFFFAOYSA-N 449.960 4.008 0 1 IIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 2356549030 OTZRAYGBFWZKMX-HKBOAZHASA-N 439.618 4.311 0 1 IIAF Cc1cc(C)c2cc(CN(CCN(C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 4231226 KFMZSKPWGKXBCU-UHFFFAOYSA-N 426.948 4.394 0 3 IIAF C[C@@]12C(=O)N(Cc3ccccc3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 36389044 JXKZILKBTYNFFO-HROVAUBSSA-N 438.527 4.163 0 3 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4076231 KUXCCDOHQPGTGK-VWPQPMDRSA-N 440.952 4.213 0 1 IIAF NC(=O)c1ccc2c3c1CCC[C@]3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2 13473720 IXXLKQZULGARNF-MHZLTWQESA-N 429.564 4.271 0 1 IIAF Cc1noc(-c2nnc3c4c(c(OCc5cc6ccccc6cn5)nn23)C2CCC4CC2)n1 13580809 CDRADZRGYBTOKU-UHFFFAOYSA-N 439.479 4.365 0 1 IIAF CC[C@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2O[C@H]1N1CCCC1)OCO3 17250821 ICBSBTSRZHYVGZ-CDSRXRBVSA-N 441.524 4.414 0 1 IIAF CCC(=O)N(c1ccccc1)C1(COC)CCN(C[C@H](OC)c2scnc2C)CC1 27984501 LDPBLXUOCDBXEC-FQEVSTJZSA-N 431.602 4.063 0 1 IIAF COc1ccccc1CCNC[C@H](c1ccccc1OC)N1CCN(c2ccccc2)CC1 28523986 JCIUJUGOJXTHOV-AREMUKBSSA-N 445.607 4.399 0 1 IIAF CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN 28822801 PNKZMKLBCXJMOP-UHFFFAOYSA-N 439.585 4.242 0 1 IIAF O=C(O)c1cc(CN2CCc3ccccc3[C@H]2c2ccccc2F)c2ccccn2c1=O 43207352 XZJFLYUQOIFSKZ-DEOSSOPVSA-N 428.463 4.285 0 1 IIAF COc1ccc2c(c1)C[C@H](c1nc3c(OCCCO)cc(-c4ccncc4)cc3[nH]1)CO2 49066922 STPFGQURZYCKNK-IBGZPJMESA-N 431.492 4.113 0 1 IIAF CC(C)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 62241837 JDJBKUSPSJTQRB-UHFFFAOYSA-N 426.742 4.478 0 1 IIAF CC(C)(C)Cc1nc2c(NCC3CC3)ncnc2n1CCCCOC(=O)C(F)(F)F 82187157 PDQMPAXMYUQQIA-UHFFFAOYSA-N 427.471 4.123 0 1 IIAF COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@@H](c1cccs1)N2 84709386 TYKUSRXORCGEFX-FQEVSTJZSA-N 425.485 4.022 0 1 IIAF O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1 95580418 RHEXLHIHPNHWGB-UKILVPOCSA-N 438.531 4.325 0 1 IIAF COc1ccc([C@H]2[C@H](c3ccc(N)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 95589091 AGHMHEQQLCDIIY-GOTSBHOMSA-N 434.492 4.175 0 1 IIAF c1cc2cc(CCCc3cc4ccc(C5=NCCCN5)cc4[nH]3)[nH]c2cc1C1=NCCCN1 103251412 ZFQIURWLBHXLMY-UHFFFAOYSA-N 438.579 4.304 0 1 IIAF CCCCN(c1cc2ccccc2s1)S(=O)(=O)c1ccc(-c2noc(=O)[nH]2)cc1 115230540 GGGNPAVISKDBLI-UHFFFAOYSA-N 429.523 4.240 0 1 IIAF CCNC(=O)Nc1cc(-c2nc(C(C)(C)C)cs2)c(-c2cncc(C(=O)O)c2)cn1 141493021 OMJBZCVTMXZQCE-UHFFFAOYSA-N 425.514 4.404 0 1 IIAF Cc1cnc(N)nc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 169704644 INECHKULJUQCMM-UHFFFAOYSA-N 441.417 4.033 0 1 IIAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2cc(C#N)ccn12 206136088 HVLLSFSZBNWGEY-UHFFFAOYSA-N 434.406 4.329 0 1 IIAF C[C@@H]1c2nnn(-c3ccc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218464322 ZPEAJJRRWRCWQG-SNVBAGLBSA-N 439.800 4.233 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1C=C2C(=O)OC[C@]23CC[C@@H](C)[C@]2(C[C@H](c4ccoc4)OC2=O)[C@H]3C1 238778907 DLLARZGQLPQITN-IYDCWBFASA-N 440.492 4.051 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(C)c(F)cc2[nH]1 586956412 JZOVQJNYIPYWSU-UHFFFAOYSA-N 437.496 4.437 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1 587040713 ATNIEFSAIOJGSC-NSHDSACASA-N 425.407 4.406 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587359994 KPGCFZVKCHXDTC-ISKFKSNPSA-N 440.492 4.431 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CC(=O)N3CCC(C)CC3)c3ccccc13)O2 587396634 UYQMYWSPZBFQNS-XMMPIXPASA-N 431.536 4.497 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(N3CCOCC3)Oc3c1ccc1ccccc31)O2 587399634 LLXHTOWPOYBNIR-SANMLTNESA-N 428.488 4.157 0 1 IIAF Cc1ccc([C@]2(C[C@@H](C(=O)O)n3cncn3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587516851 FMXHNEDQLZYXIV-OFVILXPXSA-N 431.492 4.042 0 1 IIAF C[C@@]1(c2cn(Cc3ccc(F)cc3)nn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570884 MNQNGLCWYLHTGP-QPPBQGQZSA-N 431.423 4.048 0 1 IIAF COc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCCCN(C)C 587573927 VHCCWCVVVYEKOI-BKMJKUGQSA-N 449.503 4.434 0 1 IIAF COC(=O)c1cnc(Cl)cc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655456 HTFHUEIPARAYQW-UHFFFAOYSA-N 427.794 4.166 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccccn2)N1 587707808 XFOCDAXEOBIADV-BTDLBPIBSA-N 431.227 4.283 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(NC(=O)CCC(=O)O)c2)N1 587742311 KNZMXGKCWPKSOE-GTJPDFRWSA-N 449.320 4.189 0 1 IIAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCOCC1 587771851 GIVFYTCAQLWKBE-PEBXRYMYSA-N 449.364 4.053 0 1 IIAF Cc1cc(C)c2c(c1)[C@@]1(C=C(C(=O)O)O2)N[C@H](C)Cc2cc(Br)c(F)cc21 587838739 OTBGDKNCHVMSDZ-GTJPDFRWSA-N 432.289 4.344 0 1 IIAF Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(NCCc3ccccn3)nc21 653795083 FHZFRUHZBKDENV-UHFFFAOYSA-N 442.306 4.477 0 1 IIAF Cc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962636863 JHTCABLGKAAFQN-DFHRPNOPSA-N 438.527 4.346 0 1 IIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C(=O)O)(c2cc(Br)ccc2OC)N1 962959965 VOPOPRKMFWWEEB-ZSEKCTLFSA-N 429.314 4.192 0 1 IIAF CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN[C@H]2C 1857593531 IMMIVNXGYHHNPS-STQMWFEESA-N 429.615 4.343 0 1 IIAF CC(C)C[C@H](O)C[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356285259 VGCSSPQIZFVVCH-IUDFOOJUSA-N 436.677 4.381 0 1 IIAF O=S1(=O)c2c(F)cccc2O[C@@H](COc2ccccc2)CN1CCc1ccc(F)cc1 61931226 SHLWFKBDOHURCH-HXUWFJFHSA-N 445.487 4.038 0 3 IIAF CC(C)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O 1640739 MBRYDMABFFRSOS-UHFFFAOYSA-N 437.559 4.338 0 1 IIAF COc1ccc(C2=C(C(=O)O)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(OC)cc32)cc1 13473375 OBOAGEHLDWYUQB-XMMPIXPASA-N 432.428 4.453 0 1 IIAF OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(C[C@H]2CC=CCC2)CCO3)CC1 15002506 XXCMEMIMJFJSJC-QFIPXVFZSA-N 433.596 4.116 0 1 IIAF CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 34804156 QJBRFCROHHUSOP-SFHVURJKSA-N 447.423 4.233 0 1 IIAF O[C@@H](COc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 43018327 CZFBPJXRVVEFJL-MRXNPFEDSA-N 429.866 4.082 0 1 IIAF COc1cc2c(c(OCc3ccccc3)c1OC)C(=O)[C@@H]1[C@H]2Nc2ccccc2[C@@H]1C(=O)O 95589814 VKKCGXBKGBBDME-BVSLBCMMSA-N 445.471 4.430 0 1 IIAF OC[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]2CN(Cc3cccnc3)CCCCN12 95873966 FYNGMEXMHRAXSR-GMQQYTKMSA-N 431.555 4.312 0 1 IIAF Cc1cc(C)c2oc(=O)cc(Cn3c4ccccc4n4c(=O)cc(C(F)(F)F)nc34)c2c1 96934505 FEFSDJATJYGFOF-UHFFFAOYSA-N 439.393 4.440 0 1 IIAF CCCS(=O)(=O)N1CC([C@@H](NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)C1 103263738 YWPDEJOQYNUKLM-IBGZPJMESA-N 441.380 4.136 0 1 IIAF Cn1cc(-c2cc(S(=O)(=O)Nc3ccccc3)ccc2OCC2CC2)c2cc[nH]c2c1=O 146738105 QRAFRSMGWQCTAM-UHFFFAOYSA-N 449.532 4.123 0 1 IIAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Br)c2)o1 169688995 CMPPBELXEZZMGQ-QZTJIDSGSA-N 442.265 4.095 0 1 IIAF Cc1cccc(Nc2ccc(=O)n(Cc3cccc(NC(=O)OCCCCN(C)C)c3)n2)c1 206930791 CSBCAGGOUDLDBG-UHFFFAOYSA-N 449.555 4.234 0 1 IIAF COc1cc([C@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1OC(=O)C=C(C)C 238736443 XJVXQEIBATWABO-PILYLSNXSA-N 438.476 4.371 0 1 IIAF CCCOC(=O)[C@H]1[C@H]2C(=O)C[C@@H](c3ccc(OCC)cc32)[C@H]1C(=O)OCC[Si](C)(C)C 253634448 TXCRINULVTWJNQ-PDGJWGCVSA-N 446.616 4.306 0 1 IIAF CCCCCCC(=O)[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 299810045 FCHDEYAUSQPNNT-ZOVSVZBKSA-N 437.580 4.176 0 1 IIAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 299881825 OSEINERHBUGWFS-GZYFIUKVSA-N 441.524 4.028 0 1 IIAF C[S@@](=O)c1ccc(-c2cnn3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)cc23)cc1 473151822 RHQHNEKNKNSOJB-GDLZYMKVSA-N 436.558 4.342 0 1 IIAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc([C@@H](N)N=O)cc4[nH]3)c2)cc1 586931346 RLTYUFVNVNXOTP-NRFANRHFSA-N 435.509 4.087 0 1 IIAF CC(C)CCOc1ccc(Br)cc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586981724 MPFMXDCOVBVIAS-UHFFFAOYSA-N 438.347 4.065 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4cc(F)c(C(=O)O)cc4[nH]3)cc2cc1Br 586999245 WSTDDKQABRRTBY-UHFFFAOYSA-N 447.216 4.335 0 1 IIAF O=C1CCc2cc3nc(/C=C/c4cc(Br)c5c(c4)OCCO5)[nH]c3cc2N1 587002121 UGCVDZDAYKDPGD-HNQUOIGGSA-N 426.270 4.152 0 1 IIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587232443 XCCIWWYMMBPCDP-WDEREUQCSA-N 448.283 4.381 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(Br)ccnc1Br)[C@@H](C2)C3=O 587416609 BOEHWGNOVIBYHN-BJOHPYRUSA-N 425.076 4.104 0 1 IIAF COC(=O)c1ccc(F)c(-c2cccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2O)c1 587424958 YPMRBYYLHAANQK-KOSHJBKYSA-N 434.419 4.482 0 1 IIAF COc1cccc(N(C(C)=O)c2nc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cs2)c1 587452751 ULOQIMVFGUXJOW-VGSWGCGISA-N 436.489 4.334 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(C(F)(F)F)cccc12 587558042 UWFSHUCJNSGOIO-HRAATJIYSA-N 427.334 4.220 0 1 IIAF O=C(O)[C@H](c1ccccc1)N1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587580037 BAAPZDJLMXWQMZ-VXKWHMMOSA-N 445.471 4.014 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599390 FSSTULDYFPPIQR-ZIVSUXNBSA-N 434.444 4.067 0 1 IIAF CC(=O)N1CC[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(F)cc2C1 587726902 ABRHIKJRBFDAEM-GTJPDFRWSA-N 435.312 4.257 0 1 IIAF CCc1ccc([C@]2(CN3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587774877 PYUVBBJOXNMQSV-MWTRTKDXSA-N 447.392 4.261 0 1 IIAF O=C(O)CCC(=O)NC[C@]1(c2ccccc2Cl)NCCc2cc(-c3ccccc3)ccc21 962674637 YHPOEUXLGXIDAD-SANMLTNESA-N 448.950 4.377 0 1 IIAF COc1ccc([C@@]2([C@H]3CCC[C@H]3C(=O)O)NCCc3cc4cccc(OC)c4nc32)cc1 963057130 LNMSQFBWGLOAJE-SWYRRKHMSA-N 432.520 4.142 0 1 IIAF COc1ccc(-c2cccc3c(=O)n(-c4ccc(N5C[C@H](C)O[C@H](C)C5)nc4)cnc23)cc1 1772612211 UBMMWELXAWLVOK-HDICACEKSA-N 442.519 4.070 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@H]2C[C@@H]1C[C@H]2CO 1772647509 PTTMCCRHPLLKFL-HLLBOEOZSA-N 443.425 4.284 0 1 IIAF COCCN(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1F 1857584987 DPYKGQCBITUTLA-UHFFFAOYSA-N 445.487 4.329 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@H]1OC(=O)C=C(C)C 2356768172 MUBXKIDUHCCWJE-YADHBBJMSA-N 426.465 4.393 0 1 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 199358923 FIMMBWPICJHGLB-SFHVURJKSA-N 426.321 4.229 0 3 IIAF O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F 3023562 PIPXELLYISJNMR-UHFFFAOYSA-N 432.423 4.108 0 1 IIAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)NCC(C)(C)CO)cc1 4046277 LRKNRWDRKKGWBI-UKILVPOCSA-N 445.563 4.132 0 1 IIAF COC(=O)[C@@H](CCSC)NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 16026369 PTXBMYUIDWLKGN-LJQANCHMSA-N 433.533 4.408 0 1 IIAF biogenic Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)c3)cc12 45288596 JNDMEBYAMKXPIA-KRWDZBQOSA-N 427.430 4.296 0 1 IIAF O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(C(F)F)cc3o2)CC1 96271080 DHTAHLOHNJKTIE-JSGCOSHPSA-N 441.906 4.303 0 1 IIAF O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)CCCC2 101028433 FYKFZVAIPUONEV-DHIUTWEWSA-N 443.499 4.061 0 1 IIAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc43)cccc21 143654846 LWRFMRJHGHEYBE-QGZVFWFLSA-N 431.414 4.001 0 1 IIAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc(C4(O)CCOCC4)ccc3Cl)nnc12 145745565 WFNNYHFBOKRVNK-UHFFFAOYSA-N 435.915 4.177 0 1 IIAF Nc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1 146937429 CCUFQMNJWSZJOM-UHFFFAOYSA-N 426.402 4.329 0 1 IIAF O=C(N[C@H]1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1)c1ccccc1 166276561 IWAZIMUNPQYVAF-QHCPKHFHSA-N 426.520 4.243 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@@H]3c3cccc(O)c3)sc2c1 169693322 MXSSJAROZRXSIK-OALUTQOASA-N 432.457 4.059 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299881072 NINUTLWFTDMYCK-JFYQVNSESA-N 442.943 4.250 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2c1 586895037 MDLXWHACNDVLRR-UHFFFAOYSA-N 435.549 4.420 0 1 IIAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)s1 587023901 WPNIDFWNGUSBQU-UHFFFAOYSA-N 439.291 4.494 0 1 IIAF CC1(C)[C@@]2(C(=O)O)CC[C@@]1(C)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C2=O 587355477 VCQKYHNZRVDUCZ-UWCPCEDSSA-N 438.451 4.109 0 1 IIAF COC(=O)COc1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C 587592871 IAFDFTMWVGGXHM-PXDATVDWSA-N 434.444 4.264 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2cccnc2)N1 587705876 NXNUZPMZDQADPS-BTDLBPIBSA-N 431.227 4.283 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3C[C@H](O)[C@@H](C2)N3Cc2ccccc2)N1 587766615 GOEJBIILTVKKEE-NIYLFVNFSA-N 445.376 4.116 0 1 IIAF COc1cc2cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(O)nc2cc1OC 587777695 IXSCXEDRUURLEJ-FVINQWEUSA-N 447.304 4.483 0 1 IIAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]1)(C3)C2 587949763 AQZIOLHVIVLGDD-NFAYLAGKSA-N 442.459 4.010 0 1 IIAF O=S(=O)(NC1CN(CCOc2ccccc2-c2ccccc2)C1)c1cccc(Cl)c1 653687068 GYNFDILLXOLFSZ-UHFFFAOYSA-N 442.968 4.049 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(c1nnn(Cc3ccc(Cl)cc3)c1C)N(C)[C@@H](C)C2 962629655 PPWSKTVULOHKFA-IZHWHUGBSA-N 440.975 4.445 0 1 IIAF CC(C)(C)OC(=O)N1CCO[C@@H]([C@@]2(C)c3ccsc3CCN2Cc2cccnc2)C1 963018662 XMOZQKARERVRJQ-NFBKMPQASA-N 429.586 4.053 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cccc(OC)c1OC)c1ncccc1C 963614197 WVAAHHQJTABTMJ-QLXKLKPCSA-N 434.536 4.251 0 1 IIAF COc1cc([C@@]2([C@@H](C)O)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)ccc1O 963818177 RXKVADGNWNTYPC-XGCWNURASA-N 444.531 4.231 0 1 IIAF COc1cccc(NC(=O)CC(=O)Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)c1 1857584223 OQVZPZNQNVYIQJ-PKNBQFBNSA-N 427.464 4.104 0 1 IIAF COc1ccccc1N1CCN(CCCCCCn2c(=O)n3c4c(cccc42)CCC3)CC1 1857590762 HKOFHLGKVUBWFI-UHFFFAOYSA-N 448.611 4.140 0 1 IIAF CC(C)C[C@H](O)C[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356285260 VGCSSPQIZFVVCH-MBYWYXGKSA-N 436.677 4.381 0 1 IIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccco2)[C@@H]1c1c[nH]c2ccccc12 4118868 BXCVNEURBYDMOX-RPWUZVMVSA-N 443.503 4.004 0 3 IIAF CC(C)(C)[C@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@@H](OCc2ccc(CO)cc2)C1 13657347 JTUAEFMENMPEQU-YADARESESA-N 449.551 4.181 0 3 IIAF O=C(Nc1ccccc1C(=O)N[C@@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1 3938300 XLWHWNHGNRPPBH-QFIPXVFZSA-N 441.487 4.236 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4208397 XUYXOBNCLOSQNT-VWPQPMDRSA-N 440.952 4.213 0 1 IIAF CCCCCC[C@@H]1Cc2cc(OC)c(OC)cc2[C@@H](C(C(=O)OCC)C(=O)OCC)O1 8019471 CPAPFBUNJBHHMJ-VGSWGCGISA-N 436.545 4.399 0 1 IIAF CC(C)=CC[C@@]12Oc3cc4c(c(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12)C=CC(C)(C)O4 14690576 WDKDKBZGSVJWSD-DQEYMECFSA-N 436.460 4.190 0 1 IIAF biogenic Cc1ccc(NC(=O)Cc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)c(C)c1 20673118 ISUUGGWMCCVGNK-UHFFFAOYSA-N 429.567 4.004 0 1 IIAF O=C1CCC(=O)N1CCCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 28228877 KIDJJMPDLYIYSG-UHFFFAOYSA-N 437.371 4.129 0 1 IIAF O=c1ccn(CCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 35934327 GSGDKGJMAIZLOG-UHFFFAOYSA-N 439.559 4.289 0 1 IIAF O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3C[C@H]4C[C@@H]3CN4)ccc2c1 36351921 VQQHZQHBXFLNTH-WOJBJXKFSA-N 440.469 4.375 0 1 IIAF CCCC[C@@H](CC)C(=O)N1CCN([C@@H](C)c2nc3ccc(Cl)cc3c(=O)n2C)CC1 45321533 GGOJTAPOSUXQOC-DLBZAZTESA-N 432.996 4.009 0 1 IIAF Nc1nc(OCC2CCN(c3cc(-c4cc5ccccc5s4)ncn3)CC2)ncc1F 49031733 JAKWEFDLDCSRSS-UHFFFAOYSA-N 436.516 4.165 0 1 IIAF CSCC[C@@H](Nc1nc(-c2cccc(Cl)c2)cs1)C(=O)NC[C@@H]1CCCO1 82194525 BXAIOUZVSLLKNH-JKSUJKDBSA-N 426.007 4.292 0 1 IIAF CCOc1ccc(-c2csc(N3CCC[C@@H]3C(=O)NCCOc3ccccc3)n2)cc1 82195964 SKOSGSGXSKMZSM-JOCHJYFZSA-N 437.565 4.373 0 1 IIAF CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23C[C@@H]4C[C@H](CC(C(=O)O)(C4)C2)C3)cc1 100417036 YFDZJHWAOXLHFX-OITHXGAXSA-N 432.524 4.273 0 1 IIAF Cc1c(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)nn1CC(=O)O 103238014 QOOPIVZRHKJUOC-UHFFFAOYSA-N 425.293 4.083 0 1 IIAF CCOc1ccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2ccccc2C)cc1 136424071 QFDNJNOBFQDREW-UHFFFAOYSA-N 448.552 4.096 0 1 IIAF CC[C@@H](C)n1cc(C(=O)NCc2nnc(C)o2)c(=O)c(-c2cccc(C(F)F)c2)c1C 149813034 BCVSSHQBEJFMHP-GFCCVEGCSA-N 430.455 4.354 0 1 IIAF O=C(Nc1ccc(C(=O)N2CCC[C@@]3(CCCN3)CC2)cc1)N1Cc2ccc(F)cc2C1 166793448 GHFKDACODQNORK-VWLOTQADSA-N 436.531 4.122 0 1 IIAF CC1(C)CC(=O)[C@@H]2C(=Nc3[nH]n(-c4ccccc4)c(=O)c3[C@@H]2c2ccc3c(c2)OCO3)C1 169691057 CUKGVXMIIDWBAD-RTWAWAEBSA-N 429.476 4.118 0 1 IIAF O=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1O 299853083 FLJUMKJOWRMKTG-UHFFFAOYSA-N 435.505 4.357 0 1 IIAF COC1CCC2(CC1)NC(=O)[C@@H](c1cc(C)ccc1C)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587400990 PKFXUDOPBAGQOS-HKPWCDSDSA-N 448.563 4.139 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1cccnc1)CC2=O 587470016 KNMKANRITPQHAU-VGSWGCGISA-N 440.540 4.457 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@](F)([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587556487 OQQNAKNLVILXCL-NTUVXCKYSA-N 443.471 4.462 0 1 IIAF CCOC(=O)COc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587596751 RSENUPWICAWAOS-WIOPSUGQSA-N 434.444 4.211 0 1 IIAF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)ccc1OCc1ccccc1 587945988 QTYNVDOYRQLXKA-UHFFFAOYSA-N 436.468 4.232 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@@H](c3cn(Cc4ccccc4)nc3-c3cccnc3)c3cccc1c32 963017337 CJTRJBSPGKRMKX-NFQMXDRXSA-N 435.531 4.136 0 1 IIAF Cc1cc(=O)oc2cc(NC(=O)Cc3ccc(NC(=O)Cc4ccccc4)cc3)ccc12 1772599509 HXJIFHUOXGCASB-UHFFFAOYSA-N 426.472 4.464 0 1 IIAF O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(Br)cc2)nn1 1857552012 NFJUTXGWDAZNEM-JLHYYAGUSA-N 426.314 4.278 0 1 IIAF CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1ccccc1Cl 1857569326 PKKFQIZRIXXCKF-UHFFFAOYSA-N 439.895 4.474 0 1 IIAF CN(C)CCN=c1[nH]c(/C=C/c2ccc(F)c(F)c2)nc2ccc(Br)cc12 1857610392 YUTGFPLCGBEMPU-XBXARRHUSA-N 433.300 4.236 0 1 IIAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356411669 WHCOCCNOFIUMOT-VPMGXJETSA-N 434.661 4.445 0 1 IIAF COc1ccc([C@@H]2OC[C@@H]3[C@@H](c4cc(OC)c(OC)c(OC)c4C)OC[C@H]23)cc1OC 2356639339 NAYZFNHRASGLRI-BSWISCRUSA-N 430.497 4.113 0 1 IIAF COC(=O)c1cnc(Nc2nc([C@H](N)c3ccccc3Cl)cs2)nc1C(F)(F)F 61928290 RDCIVRVLBAMMGM-GFCCVEGCSA-N 443.838 4.184 0 3 IIAF Cc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)c2cccs2)cc1 95605365 UPVAEBCBWXJRRO-CVDCTZTESA-N 441.574 4.288 0 3 IIAF CC(C)c1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4049784 KLNFQYJTNAANDZ-ILBGXUMGSA-N 433.552 4.031 0 1 IIAF C[C@H](CO)C1=C2[C@@H]3C[C@H](O)C(COC(=O)c4ccccc4)=C[C@H](O)[C@]3(C)CC[C@]2(C)CC1 13413157 QZEMMWXYJUKIBS-IKPSVPMESA-N 440.580 4.037 0 1 IIAF biogenic O=C(N[C@@H]1Cc2ccccc2N(Cc2ccccn2)C1=O)c1cc2cc(Cl)ccc2[nH]1 13587927 RWBPBDNBISBDEB-OAQYLSRUSA-N 430.895 4.104 0 1 IIAF COc1ccc(O)c(Cc2c(O)c3c(c(OC)c2OC)O[C@@H](c2ccccc2)CC3=O)c1 14584872 JPVGMUKLJFGCKP-HXUWFJFHSA-N 436.460 4.421 0 1 IIAF biogenic COc1ccccc1/C(Br)=C(\NC(=O)c1ccccc1)C(=O)N1CCCCC1 26645728 ZJNCQJRXSYURBZ-FMQUCBEESA-N 443.341 4.201 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(CCCN1CCN(c3ccc(F)cc3)CC1)OCC2 27890114 XHCDVMIZDTWUIF-VWLOTQADSA-N 428.548 4.233 0 1 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCCN)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28013149 JHWCSDFVNQLTJX-IEYOOLRKSA-N 425.635 4.039 0 1 IIAF O=C1OC2(CCC(C(=O)Nc3ncc(-c4ccccc4OCF)cn3)CC2)c2cnccc21 45245427 FWLHMGTVSANAAF-UHFFFAOYSA-N 448.454 4.039 0 1 IIAF COc1cc(OC)c2c(OC(=O)c3ccccc3I)ccnc2c1 45288703 FCYUJLQOYBSGIP-UHFFFAOYSA-N 435.217 4.076 0 1 IIAF Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CCN(Cc3cccc4cc[nH]c34)C2)no1 45301232 YCMRXZHEXJUPNL-QFIPXVFZSA-N 441.535 4.354 0 1 IIAF O=C(O)c1cc(CN2CCC(c3ccc(Br)cc3)CC2)c2ccccn2c1=O 66098588 DPOTYIAAYXMOHS-UHFFFAOYSA-N 441.325 4.140 0 1 IIAF Cc1nocc1C(=O)NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72100948 LLADLGWCMOSCNQ-NRFANRHFSA-N 444.457 4.381 0 1 IIAF O=S(=O)(CC1=NCCO1)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1 72120069 IFLBDXNQDKWCFZ-UHFFFAOYSA-N 443.528 4.409 0 1 IIAF Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)N2CCCC2)cc1 205728098 IVSKDFSTWCWYKU-UHFFFAOYSA-N 427.497 4.366 0 1 IIAF C=CC(=O)NC12CCC(Nc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)(C1)C2 217836700 HUTWTQPPEUTJLD-UHFFFAOYSA-N 427.508 4.297 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(O[C@H]3CCCOC3)c2)n1 221308423 IIGLRLGNWGDJOW-FFZOFVMBSA-N 426.517 4.189 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1cnc(-c2ccc(Cl)cc2)s1 226131677 GVHVMKBUEILJFX-ZOWXZIJZSA-N 445.932 4.133 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C/c4ccccc4C(=O)O)[nH]c3c2)cc1 586878223 BFPZFOXIRHVSLO-AWNIVKPZSA-N 449.488 4.241 0 1 IIAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2c1 586899509 PIUVFIDTSUUBQB-JNSHFYNHSA-N 439.459 4.401 0 1 IIAF CCOCCCN1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@H](C)C1 587336905 AMDUTOWOXJOCKZ-LAMXGVLKSA-N 427.516 4.397 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccnc1N1CCN(Cc3ccccc3)CC1)O2 587399644 LWZLPDYQUPSRCV-DEOSSOPVSA-N 428.536 4.001 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1cnn(-c4ccc(C(F)(F)F)cn4)c1C)[C@@H](C2)C3=O 587419537 COGCVXNWLFTXKU-YCRPNKLZSA-N 429.398 4.266 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(OCC)c(Cl)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422658 RBDXXXSEUNUBAB-MWTRTKDXSA-N 430.884 4.343 0 1 IIAF COc1cc2c3c(c1)OC1(CC4(CCN(C(=O)OCc5ccccc5)CC4)C1)[C@@H](C2)C3=O 587442359 IKRMJGSVHCKYMQ-FQEVSTJZSA-N 433.504 4.394 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(OCc3cc(C(=O)O)no3)c1)CC2=O 587485997 SJFOLRAIAFTLCW-XMMPIXPASA-N 437.448 4.491 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCC(=O)N1CCCC1 587591950 GSMGXPMDRKXXED-OZXSUGGESA-N 445.471 4.096 0 1 IIAF COc1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1O 587787708 XVGGUIBKGUBAGH-UHFFFAOYSA-N 429.885 4.398 0 1 IIAF CCOC(=O)COc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587797956 WRZKQKBJGPMFHH-YEJXKQKISA-N 436.321 4.328 0 1 IIAF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)cc(-c2ccccc2F)c1O 587946891 ZTPQOUWBVPOLCE-UHFFFAOYSA-N 440.431 4.165 0 1 IIAF COC(=O)[C@]12C[C@@H](OC(C)=O)[C@@]3(C)CC=C(COC(C)=O)C=C[C@H]3[C@@H]1CC[C@@H]2C(C)C 653884743 FYFXDAMBIOMFTB-GYZPMWAFSA-N 432.557 4.235 0 1 IIAF c1ccc(N2CCN3[C@H](c4ccc(N5CCOCC5)s4)c4ccccc4C[C@@H]3C2)cc1 962622446 BZWMTKUDXDOBLP-GJZUVCINSA-N 431.605 4.421 0 1 IIAF CC1=C(c2ccccc2)[C@@]2(NCCc3ccc(C(=O)N(C)C)cc32)c2ccc(O)cc2O1 962935047 XNWRNVWHKHRGJM-HHHXNRCGSA-N 426.516 4.307 0 1 IIAF CC(C)(C)CC(=O)N1CCC2(CC1)N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963173764 FCVKCTQAPPLRMC-CQSZACIVSA-N 446.897 4.212 0 1 IIAF Cc1ccc([C@@]2(C[C@H]3CC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963234411 QLDUOSGSVAAFBL-KNNXNEFSSA-N 444.531 4.277 0 1 IIAF CC1=C(c2cn[nH]c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21 1857620695 KYRLRZYYTUQCRW-VWLOTQADSA-N 435.499 4.460 0 1 IIAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356402433 HCRGPOQBVFMZFY-DQKPSZPPSA-N 446.628 4.088 0 1 IIAF CC(=O)OCC(=O)[C@]1(C)CC[C@H]2[C@H]1c1cc(C)c(Br)c(O)c1C(=O)C2(C)C 2356594052 HEZKMHDIQHFUBS-QSZISKGPSA-N 437.330 4.318 0 1 IIAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760711 TZSINGGNEYHTNM-FPOVZHCZSA-N 443.588 4.172 0 1 IIAF CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5 3991148 SFSHJEFDHGWFLD-HBMTYJCASA-N 447.575 4.183 0 1 IIAF C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1 13589413 IAKBYDDHAFZACO-RTBURBONSA-N 433.552 4.383 0 1 IIAF COc1ccc(OCCCN2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3)C2)cc1 22930486 FGVYGZGVHUQDFG-QFIPXVFZSA-N 440.584 4.004 0 1 IIAF CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C(=O)O)c1 28564836 WRZADKJELFGQCS-CLJLJLNGSA-N 446.591 4.474 0 1 IIAF COc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc1C 29127769 YYXBTYUIXUEUTO-UHFFFAOYSA-N 431.496 4.346 0 1 IIAF OC1CCC(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2Cl)CC1 40845721 VDPXJYARTNBYQE-UHFFFAOYSA-N 434.931 4.305 0 1 IIAF CCCCNC(=O)c1cc(I)ccc1NC(=O)c1cccs1 42921096 UCRSHBLPZUUIPX-UHFFFAOYSA-N 428.295 4.135 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(Cl)cc3)C2)n1C 49785223 JASDXILVHIDXCQ-HRAATJIYSA-N 429.977 4.188 0 1 IIAF COc1cc(-c2nc(NC3CCCCC3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143684 DBINHZCJYGYGOQ-UHFFFAOYSA-N 440.544 4.054 0 1 IIAF CN(C)C(=O)[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12 84672546 YWGYOBHYPGNKAP-LJQANCHMSA-N 433.017 4.212 0 1 IIAF CN(CCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@H](N)CC2)S(=O)(=O)CC1CC1 88260974 CZZNQFJVVGAYKS-JWQCQUIFSA-N 444.616 4.030 0 1 IIAF CCO[C@H]1OC(C(=O)N2CCCC2)=C[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H]1CCCO 95783962 VSVZXRDWGUPJOI-WFXMLNOXSA-N 427.463 4.077 0 1 IIAF C[C@@H](Nc1c(Nc2ccnc(Nc3ccc(Br)cc3)n2)c(=O)c1=O)C(C)(C)C 101595874 SZCZWWAYTCJULU-LLVKDONJSA-N 444.333 4.169 0 1 IIAF O=C(O)c1ccc(-n2cc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)o3)nn2)cc1 103258531 ZKWFNDJCBDYTEK-UHFFFAOYSA-N 427.395 4.489 0 1 IIAF CCS[C@@H]1C[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 137009499 IBKDADIZIKPNEY-QHAWAJNXSA-N 433.595 4.262 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(OC3CCOCC3)cc2)n1 142127591 SIJZGZVNASTSNY-OXJNMPFZSA-N 426.517 4.189 0 1 IIAF C[C@@H]1CC[C@@H]2C(=O)N(CC3CCCCC3)C[C@H](O)CN2[C@H]1c1ccc(Br)cc1 254044473 GLIXELMHUWCKJA-IDZYALCFSA-N 449.433 4.374 0 1 IIAF COc1ccc(CNc2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)cc1 299829401 UGQLEUKFMZQFNB-XGAFWQRZSA-N 445.567 4.468 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1F 586986992 RZMDCGPIDQBGTK-UHFFFAOYSA-N 434.448 4.329 0 1 IIAF CCOc1ccccc1[C@@](N)(c1nc2c(C)c(Br)cnc2[nH]1)C(F)(F)F 587091524 FFVXBQUIKHRSBR-MRXNPFEDSA-N 429.240 4.192 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)nc-2[nH]1 587134828 PFOURMHCGBQDIN-SREVYHEPSA-N 433.340 4.488 0 1 IIAF O=C1c2ccc(O)cc2O[C@](c2ccccn2)([C@@H](O)c2ccccn2)[C@@H]1c1ccc(F)cc1 587338885 ORHMMJXFKKDFQC-AFESJLNVSA-N 442.446 4.309 0 1 IIAF COc1ccc(C2=COc3cc(O)cc(O)c3[C@@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587450155 DQEVDOOBHUWDJU-DWXRJYCRSA-N 444.439 4.191 0 1 IIAF CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)(c1cccc(Br)n1)CC2=O 587461114 WYMFIGVBRRFNMO-VIOKTNGOSA-N 431.330 4.438 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@H](CNC(=O)OC(C)(C)C)C[C@@H]1CCOC1)CC2=O 587469046 GWQGZQWSEIXMDG-QYWGDWMGSA-N 433.545 4.246 0 1 IIAF COC(=O)[C@@]1(C)CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517785 UZBFNTZDJCXCFW-RPBOFIJWSA-N 443.540 4.090 0 1 IIAF CC(C)(C)OC(=O)NC[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579768 PHMPGLYQQJPOKK-BQMFCVJUSA-N 425.481 4.417 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587770132 CHZDFJBZLSPZGD-ATJVKFFOSA-N 425.342 4.490 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 587867008 UHSLIYVACLEMOS-HNNXBMFYSA-N 447.413 4.250 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(C/C=C\c3ccc(OC)cc3OC)nc2c1 587929769 PWGHIXHVAFVQNH-PLNGDYQASA-N 431.286 4.385 0 1 IIAF COc1cc(OC)cc([C@@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962898875 GDQIRADRJDYIBF-XUZZJYLKSA-N 441.886 4.387 0 1 IIAF CCOC(=O)c1nn(-c2ccccc2C)cc1[C@H]1NCCc2cnc3c(OC)cccc3c21 963062421 COHCEQRXSUZYGO-XMMPIXPASA-N 442.519 4.149 0 1 IIAF Nc1ccc(-c2c[nH]c3cc(-c4cncc(OC[C@@H](N)c5ccccc5)n4)ccc23)c(F)n1 1772626994 XMYBFHQGQPKHNT-HXUWFJFHSA-N 440.482 4.487 0 1 IIAF N=C(N)c1ccc2[nH]c(-c3ccc(OCc4cn(-c5ccc(Cl)cc5)nn4)cc3)nc2c1 1857538247 IMMAISLRLOLBIW-UHFFFAOYSA-N 443.898 4.327 0 1 IIAF C[C@H]1CC[C@]2(OC1)O[C@]1(O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@@H]2C 2356735377 RRWWOGBAGLECDQ-SZMLHDHVSA-N 446.628 4.149 0 1 IIAF CCOC(=O)C1=C(CCc2ccccc2)NC(=O)N[C@H]1c1ccc(Br)cc1 13125897 DHLMTBPNRNUPAE-IBGZPJMESA-N 429.314 4.253 0 3 IIAF COc1ccccc1CNC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61895964 WRLJZTYBFLAJEW-HHHXNRCGSA-N 428.532 4.212 0 3 IIAF C[S@@](=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1 13443516 FUVRNOAOLHLAAN-PMERELPUSA-N 431.577 4.029 0 1 IIAF CCN(CC)C(=O)/C=C(\C)c1ccc(OCc2c(F)cccc2F)c(OCC(=O)O)c1 13782705 OOPCWGWDZXXLFV-RVDMUPIBSA-N 433.451 4.279 0 1 IIAF COc1ccc([C@@H](CC(=O)Nc2cccc(C)n2)N2Cc3ccccc3C2=O)cc1OC 20561006 OEJXYAKMUUFPMI-HXUWFJFHSA-N 431.492 4.133 0 1 IIAF COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2cccc(C#N)c2)ccc1=O 25411192 XBFMUTMRLZJBTP-QUCCMNQESA-N 440.503 4.047 0 1 IIAF biogenic O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)NC[C@H](O)C(F)(F)F 43120387 HMBWNNQNRWCNOB-IBGZPJMESA-N 444.881 4.242 0 1 IIAF COc1cc2nc(NCCn3nc(C)cc3C)nc(NCCc3ccccc3)c2cc1OC 45334866 HDAWENDAORLFDB-UHFFFAOYSA-N 446.555 4.227 0 1 IIAF O=C1c2ccccc2NC2(CCCCC2)N1c1ccc(S(=O)(=O)Nc2ncccn2)cc1 49807945 RFBBKQJAYXXAQO-UHFFFAOYSA-N 449.536 4.010 0 1 IIAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCCCN(C)C 82082734 RSJYHZZPOZSFCX-QFIPXVFZSA-N 437.540 4.134 0 1 IIAF CC1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2ccccc2)CC1 84604555 WBWFMIWOIZJZFM-HSZRJFAPSA-N 429.520 4.203 0 1 IIAF Cc1cccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)c1C 84688861 MGPNVGWVWYINQN-XMMPIXPASA-N 444.575 4.096 0 1 IIAF Nc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C(c1ccccc1)=C(c1ccccc1)N2 102822190 TZVJTNGXVQZBTF-HXUWFJFHSA-N 436.471 4.207 0 1 IIAF COc1cc([C@@H]2C3=C(O)CCCC3=Nc3nc(SC)nc(O)c32)cc(OC)c1OC 103530962 DESUBGFOBHTMIT-OAHLLOKOSA-N 429.498 4.144 0 1 IIAF C[C@@H]1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN(Cc2ccccc2F)C1 147816092 LPAUNNGLUIYSCE-DYESRHJHSA-N 443.526 4.404 0 1 IIAF O=C1[C@@H](Cl)C[C@@H](c2cccc3c2OCCO3)N1Cc1ccc(OC(F)(F)F)cc1 167014701 MQFSKMRWRCLMRA-HOTGVXAUSA-N 427.806 4.437 0 1 IIAF Cc1ccnc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1 206198490 MJAJMUHRADIXLN-UHFFFAOYSA-N 429.398 4.385 0 1 IIAF CC(C)c1ccc(OC[C@H](O)CN(C)[C@H](C)[C@H](O)c2ccccc2)c(Br)c1 253917729 KQTNLKHMCPUTIC-PERKRYKHSA-N 436.390 4.366 0 1 IIAF FC(F)c1c(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cnc2ncnn12 587128102 GOAJFVCBKHUONF-UHFFFAOYSA-N 449.137 4.266 0 1 IIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(C)c(C)c5[nH]4)nc3n2)cn1 587131159 VAYGMBPNFJWHLU-UHFFFAOYSA-N 436.470 4.224 0 1 IIAF O=S(=O)(NCc1nc2ccc(Oc3ccccc3)cc2[nH]1)c1ccc(F)c(F)c1F 587134362 PGAUAQKACYPEES-UHFFFAOYSA-N 433.411 4.251 0 1 IIAF O=C(O)CCNC(=O)Cc1c(-c2cccs2)nc2cccc3c2c1-c1ccccc1C3=O 587208515 SNJQMIUKAJVSLQ-UHFFFAOYSA-N 442.496 4.308 0 1 IIAF O=C(O)c1nc[nH]c1[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346808 NKDZCEGCOMBZTF-NBGIEHNGSA-N 444.418 4.255 0 1 IIAF CC[C@@]1(c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)CC(=O)c2cc(C)cc(N)c2O1 587391250 TYPFHMKTWBUTKM-QHCPKHFHSA-N 428.485 4.219 0 1 IIAF CCOC(=O)C[C@]1(c2cc(F)c(Cl)nc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426854 QPDLXTVDHREAEE-GIPWTMENSA-N 440.254 4.132 0 1 IIAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575451 BRWKCALRYLFGRP-KNQAVFIVSA-N 434.448 4.259 0 1 IIAF CCOC(=O)C[C@]1(COc2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592808 HGLWXOFZTQXFLZ-JYFHCDHNSA-N 448.471 4.433 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3cc(C)cn3)c(=O)c3ccccc23)c(O)c1 587667701 QIOZJXYLCSOIRV-QGZVFWFLSA-N 445.523 4.022 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(Br)cc2N(C)C)N1 587678203 BVKLHOWLHSNDKK-XXFAHNHDSA-N 443.158 4.435 0 1 IIAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(Br)cn1 587678333 CGOGXHLOJOJRGZ-VPTHRUTESA-N 430.115 4.378 0 1 IIAF COc1ccc(N/C=C(/[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)[N+](=O)[O-])cc1 587748307 WFJDTCXZPKTUHS-MWRFCDONSA-N 436.281 4.402 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(=O)n3c4c(cccc24)CCC3)N1 587796039 ZOVIHXHKKGTLOJ-LAJNKCICSA-N 427.317 4.473 0 1 IIAF Cc1nc2ccccc2nc1SCC(=O)NC(=O)Nc1c(C)nn(-c2ccccc2)c1C 653829382 LVANTWPWVRTFAV-UHFFFAOYSA-N 446.536 4.181 0 1 IIAF Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(c1cccnc1)C2=O 653844320 RSMBWEDUZBENPT-UHFFFAOYSA-N 449.532 4.289 0 1 IIAF COC[C@H](C1CC1)N(c1ccc(Cl)cc1)c1cnc(C(=O)[C@@H]2C[C@H]2C(=O)O)c(OC)c1 1772584117 OXOCOHAWBWDYCR-GUDVDZBRSA-N 444.915 4.210 0 1 IIAF COc1cn([C@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C 1772654199 CVTZPKKDPIRSKS-CQSZACIVSA-N 440.883 4.384 0 1 IIAF COc1cc(OCc2cccc(CO)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 1857584998 MWYSDRPEACNXGM-UHFFFAOYSA-N 437.477 4.293 0 1 IIAF CC1=CC=CC=CC=CC[C@H](C)NC(=O)C=CC=CC[C@H]2O[C@@H](C=CC=C1)C[C@H](O)[C@H]2O 2356875685 ZSTCCVJYKCWCOU-HDHXAKMKSA-N 437.580 4.004 0 1 IIAF CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(c2ccccc2OC)CC1 8680792 ODXJBYAPVGQMJQ-UHFFFAOYSA-N 435.524 4.145 0 3 IIAF COc1ccc(NC(=O)c2cc(S(=O)(=O)NCCC3=CCCCC3)ccc2F)cc1 3024664 WXSMAVWJFXOANU-UHFFFAOYSA-N 432.517 4.255 0 1 IIAF N=C(N)c1cccc(Cn2c(C(=O)NCCc3ccc(Cl)cc3)cc3c(O)cccc32)c1 3831914 FHMVRFONCOJJPE-UHFFFAOYSA-N 446.938 4.305 0 1 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccoc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4043851 VDVKPJSXLRMBCW-NOZRDPDXSA-N 446.551 4.080 0 1 IIAF NC(=O)[C@H](Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 13834142 GZBUZYYYGRMSFZ-NRFANRHFSA-N 442.471 4.284 0 1 IIAF COC(=O)c1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1 26295775 GXTYCQMYWOWVJG-UHFFFAOYSA-N 438.549 4.360 0 1 IIAF Cc1oc(C2CCCCC2)nc1[C@H](O)COc1ccc(C[C@H]2SC(=O)NC2=O)cc1 26579542 APWPVUKRIZNNBC-QZTJIDSGSA-N 430.526 4.037 0 1 IIAF CC[C@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)c1ccccc1 40891639 ARELVAWNSSZOMT-IDMHFEHQSA-N 432.875 4.278 0 1 IIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CNC[C@@H]1c1ccc(Cl)cc1Cl 49109441 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CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(Cl)cc1OC 962960470 GMMACFQXFQBOAZ-SCLBCKFNSA-N 432.250 4.367 0 1 IIAF Cn1c(-c2cc3ccccc3n2CC2CC2)nc2cc(C(=O)N3CCC[C@@H](N)C3)ccc21 1772656347 UZZCYFPUQONPSM-HXUWFJFHSA-N 427.552 4.168 0 1 IIAF CC[C@@H](C)n1nc(C)c2c1NC(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@@H]2c1ccc(F)cc1 1857550927 PITWDDYFZTVKRG-RTOPAQNCSA-N 434.515 4.493 0 1 IIAF Nc1c2c(nc3ccc(Br)cc13)N1C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]1CC2 1911580675 WQZTWNGWOUFRDD-GYBPZWCXSA-N 427.390 4.205 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H](O)CC3=CC[C@]2(C)[C@]2(O)CC[C@H](C(C)=O)[C@]12C 2356314375 DWJXGFVABHFVJH-NAVLHKCQSA-N 430.585 4.118 0 1 IIAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 2356643496 UNBXAWJAUSOPET-ZRBLBEILSA-N 436.600 4.331 0 1 IIAF COc1cc(-c2c([C@@H]3O[C@H](OC)[C@H](C)[C@@H]3C)cc(OC)c(OC)c2OC)cc(OC)c1O 2356755985 JNOQQMDMFOMHER-BYNCPJSDSA-N 448.512 4.418 0 1 IIAF CC1=CC=CC=CC=CC[C@H](C)NC(=O)C=CC=CC[C@H]2O[C@@H](C=CC=C1)C[C@@H](O)[C@H]2O 2356875686 ZSTCCVJYKCWCOU-JALMGQTISA-N 437.580 4.004 0 1 IIAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)Nc2ccccc2)no1 61895729 YZFFZRPZAFKLPO-GOSISDBHSA-N 435.528 4.325 0 3 IIAF O=C1c2c(c(=O)n3ncc(-c4ccccc4)c3n2Cc2ccccc2)CN1C1CCCCC1 1915297 ZPQZEGCPJCVZIA-UHFFFAOYSA-N 438.531 4.500 0 1 IIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4208398 XUYXOBNCLOSQNT-SJBKTWHCSA-N 440.952 4.213 0 1 IIAF COc1ccc([C@H]2Sc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27745508 NFZYSDWLIOQBHJ-LEWJYISDSA-N 448.972 4.022 0 1 IIAF COc1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)cc1 28570142 AQAFHJZFWGKCJB-UHFFFAOYSA-N 431.452 4.267 0 1 IIAF CCc1nc(Oc2cc(C)ccn2)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCO 28956457 GCBNYKFTHPFEKE-JTHBVZDNSA-N 434.540 4.184 0 1 IIAF CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3Br)N2C1=S 49088594 BZVLQCLFUMCCOJ-PKOBYXMFSA-N 440.366 4.394 0 1 IIAF Cc1ccccc1N1CCN(CCn2c(=O)n(-c3ccccc3C)c3ccccc32)CC1 53194102 YKWLQTJNNWZMOA-UHFFFAOYSA-N 426.564 4.231 0 1 IIAF Fc1ccc(Br)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1 66076301 YNNZJYMNOVSTEM-UHFFFAOYSA-N 441.348 4.291 0 1 IIAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)[C@H](O)C[C@@]45C[C@@]35CC[C@]12C)N(C)C 66111799 KQPMIGNYSJUHRD-VQKBPVDWSA-N 444.704 4.023 0 1 IIAF Cc1cc(CN2CC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)ccc1OCC(=O)O 66251987 NQYTVFWRKWTMJR-OAHLLOKOSA-N 437.323 4.226 0 1 IIAF CCCOc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CCC1)C2 71316121 IFMQECKWMZDRQN-UHFFFAOYSA-N 436.343 4.399 0 1 IIAF Cc1cccc(-c2nn(C(=S)Nc3ccccc3F)cc2-c2ccc3ncnn3c2)n1 72127873 LNYQCUZGWOWGBV-UHFFFAOYSA-N 429.484 4.347 0 1 IIAF CCOC(=O)CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 95557008 LSBGQFMOAOUMFB-IHSMYKGESA-N 429.557 4.104 0 1 IIAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccc(OC)cc4)C[C@@H]23)cc1 95874637 RZMBMSVRIOKJNG-LMTOQNDGSA-N 435.568 4.185 0 1 IIAF CCN(CC)CCOc1ccc([C@H]2[C@H]3CCc4cc(OC)ccc4C3=NN2C(C)=O)cc1 96932221 YWQRMQADBLJRKZ-AHWVRZQESA-N 435.568 4.286 0 1 IIAF CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccc(F)cc2)C3)cc1 101283357 CLKLFLDWDVEUJN-USCONSEESA-N 446.544 4.041 0 1 IIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccn1C 114100267 NUPZISSTNBMHCZ-GOSISDBHSA-N 448.007 4.250 0 1 IIAF N[C@@H]1CCN(c2nc3ccccc3n([C@@H]3C[C@@H]4CC[C@H](C3)N4C3CCCCCCC3)c2=O)C1 114710526 SMXDKYPJJWXFLI-LGKPFJOYSA-N 449.643 4.215 0 1 IIAF C[C@@H](/C=C/C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 118924918 QSXDPPCWQOXDPP-JUUMGKOBSA-N 448.644 4.251 0 1 IIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCN(C(=O)Nc2ccccc2)C1 201101203 MTYDEWKZZRJUSP-DKXYIXTASA-N 447.579 4.387 0 1 IIAF CCOc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1 299828007 QFZIDIYRMNOSQN-VWLOTQADSA-N 434.442 4.176 0 1 IIAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587076537 VXEAHOYHRMJMGS-UHFFFAOYSA-N 431.887 4.437 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4c(F)cncc4Cl)[nH]c3c2)cc1 587176715 DNBZBFPQSQBNDL-UHFFFAOYSA-N 446.891 4.151 0 1 IIAF COC(=O)c1ccc(Oc2ccc3nc(CNC(=O)[C@@H](C)Oc4ccccc4)[nH]c3c2)cc1 587223374 DGCPESQKYHIFHE-MRXNPFEDSA-N 445.475 4.226 0 1 IIAF Cc1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc1Br 587272930 DYGWIYAUZYBXCC-UHFFFAOYSA-N 425.076 4.385 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cccc(NC(=O)[C@@H]4CCCC[C@H]4C(=O)O)c1)[C@@H](C2)C3=O 587433787 WPFTVYNXUURKAH-MUFBNLQYSA-N 449.503 4.188 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587701060 BSVQOVPYISTYIX-QGHHPUGFSA-N 448.258 4.369 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCC(=O)NCC2CC2)N1 587753098 FYUYVFDIFYMVDG-WHEQGISXSA-N 447.348 4.117 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCC(=O)N2CCCC2)N1 587765548 JXDZOEADWRKFGQ-FPTDNZKUSA-N 447.348 4.213 0 1 IIAF CN1CCN(c2ccc(-n3c(O)cc(C4CCCCC4)c3O)cc2Br)CC1 587936071 JWUFEZFZVTXYGF-UHFFFAOYSA-N 434.378 4.451 0 1 IIAF CC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cccc(C)c3)c2)cn1 653850133 BEBPHANKXAHHAB-UHFFFAOYSA-N 443.551 4.020 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OC)c(F)c2)NC2(CC2)Cc2ccc(Br)cc21 961329137 XNSXLVVORKAVFO-NRFANRHFSA-N 434.305 4.082 0 1 IIAF COc1ccc(Cl)c2c1NC(=O)[C@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962624559 DQUJDOSWTORZCW-BCHFMIIMSA-N 445.950 4.291 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cncc(Br)c2)N1 962931676 XSLLLDBASOXKTF-VQTJNVASSA-N 441.281 4.030 0 1 IIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccno1 962988479 ONPXJQYMOKMYLI-QHCPKHFHSA-N 440.883 4.092 0 1 IIAF COc1ccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(C(F)(F)F)ccc32)cc1 1772611727 SKLCLUUFJZJTHV-UHFFFAOYSA-N 441.427 4.313 0 1 IIAF CCOc1ccccc1N1CCN(CCCCCn2cnc(-c3ccccc3)cc2=O)CC1 1772634251 DLXNDWPBEFAPHF-UHFFFAOYSA-N 446.595 4.302 0 1 IIAF Cc1nnc(-c2ccccc2C(=O)N[C@H]2CCC[C@]2(C)Nc2cnc(C(F)(F)F)cn2)o1 1772657081 YOECPOTYPHGLCT-YWZLYKJASA-N 446.433 4.007 0 1 IIAF CC(C)(C)OC(=O)N1CCc2c(sc3ncn(CCc4ccccc4F)c(=O)c23)C1 1857569043 VAFSGKMNCAMINP-UHFFFAOYSA-N 429.517 4.133 0 1 IIAF Cc1ccc(C(=O)NCc2cccc(N3CCN(C)CC3)c2)cc1-c1ccc2c[nH]nc2c1 1857573685 MCIUUQCOIUPBFO-UHFFFAOYSA-N 439.563 4.220 0 1 IIAF CC(C)[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)[N@@]1Cc1ccccc1)C(=O)OCc1ccccc1 1857576248 RPOWSWXHRMOKOW-YRIIQKNPSA-N 442.559 4.496 0 1 IIAF CS(=O)(=O)Nc1cc2c(cc1OCc1ccccc1)CN1CCc3sccc3[C@H]1C2 1857629441 OGBWPUVYSXIAJA-OAQYLSRUSA-N 440.590 4.354 0 1 IIAF Cc1[nH]nc(N=c2cc[nH]c3cc(OC(F)(F)F)c(S(=O)(=O)C(C)(C)C)cc23)c1C 1857649205 KFNSXKOJCKYNAJ-UHFFFAOYSA-N 442.463 4.211 0 1 IIAF O=C1CCc2cc([C@@H](O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 1857772960 UMHCMHNLJIHAIA-QFIPXVFZSA-N 449.526 4.105 0 1 IIAF O=C(NCc1ccccc1)C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1 13118579 UANLHJUTEFBHSS-AZGAKELHSA-N 429.516 4.426 0 3 IIAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc([C@H](O)CC(=O)O)c2)cc1 13474611 MRJJMYJMXUSYKQ-JOCHJYFZSA-N 447.491 4.328 0 1 IIAF O=C(c1ccc2c(c1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2)N1CCOCC1 28822282 UXYRNHHFBXIYRB-UHFFFAOYSA-N 437.499 4.493 0 1 IIAF CCCNC(=O)[C@@]1(C)c2ccccc2C(=O)N(Cc2ccccc2)[C@H]1c1ccc(CO)cc1 36376439 JPVAFWQNNDZREI-LSYYVWMOSA-N 442.559 4.360 0 1 IIAF COc1cc(C2=NN(C(C)=O)[C@@H](c3c(Cl)cccc3Cl)O2)cc(OC)c1OC 40575361 QZVZJUPHIADSMO-LJQANCHMSA-N 425.268 4.258 0 1 IIAF CCOc1ccc(-c2ccc(CCOc3ccc(NC(=O)[C@@](C)(N)CO)cc3)cc2)cc1 40901223 JZPSNXNUZOIWJL-SANMLTNESA-N 434.536 4.022 0 1 IIAF CCCC[C@H](Nc1nc(-c2ccc(NC(C)=O)cc2)cs1)C(=O)NC[C@H]1CCCO1 82194642 CNDPHXZBECJJMP-MOPGFXCFSA-N 430.574 4.034 0 1 IIAF COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@H](c1ccc(F)cc1)N2 84713396 IGJJYLUFKYXDFY-JOCHJYFZSA-N 437.446 4.100 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@H](CO)N3)c1 95878730 RDRBRKCLJGPFFZ-BUALBWRZSA-N 428.532 4.281 0 1 IIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H]([C@@H](C)c1ccc(Cl)cc1)NCC2 117345136 CDJZSSOSGZCBKM-AOMKIAJQSA-N 437.005 4.039 0 1 IIAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN([C@@H](C)C(C)C)C(=O)N2c1cccc(Cl)c1 143097150 WWPGRSUZWJAQMC-GJZGRUSLSA-N 429.952 4.400 0 1 IIAF CC[C@@H](C)Nc1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1Cl 261102310 GPOGPJNJVNUJIM-ZRGWGRIASA-N 431.968 4.195 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(C)nc(C)cc2[nH]1 586956882 YJTHGHBISIOQSK-UHFFFAOYSA-N 434.521 4.002 0 1 IIAF O=NN(CC(=O)O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586988615 OMYLXXFCYOWLFE-UHFFFAOYSA-N 425.400 4.391 0 1 IIAF CN(C)C(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587028498 YPAVCUPUSMAFNH-HBGVWJBISA-N 436.581 4.401 0 1 IIAF NS(=O)(=O)c1ccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c2c1 587110626 DECFOZSBYZOVGY-UHFFFAOYSA-N 437.365 4.033 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(Cl)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335866 WZPDTXXIOHJYPM-OFNKIYASSA-N 441.842 4.397 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(O[C@@H](C)C(=O)N(C)C)c(OCC)c1)CC2=O 587466783 BCXRGLVUOSHYEI-NYHFZMIOSA-N 441.524 4.305 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=S)Nc3ccccn3)c(=O)c3ccccc23)c(O)c1 587671458 XDUYOXOBESSVTP-UHFFFAOYSA-N 445.548 4.255 0 1 IIAF Cc1cccc([C@@]2(c3ccccc3C(F)(F)F)N[C@H](C(=O)O)Cc3cc(F)ccc32)n1 962923150 QDMIDESDWBWXDN-SIKLNZKXSA-N 430.401 4.439 0 1 IIAF COc1ccc2c(c1OC)[C@@]1(CCC[C@@H]3C[C@@H]31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963728003 FKMAKUGPEKUJRV-LQKRRCOGSA-N 444.531 4.468 0 1 IIAF COc1ccc(Cn2c(C(N)=O)cc3c2-c2nc(Nc4ccccc4)ncc2CCC3)cc1 1772570426 VREPOQOMKWGIRZ-UHFFFAOYSA-N 439.519 4.333 0 1 IIAF Cc1ccncc1C(=O)Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1 1772610038 HULDWYFPULAHCQ-UHFFFAOYSA-N 434.584 4.303 0 1 IIAF COc1ccc(/C=C/c2nc3ccc(Br)cc3c(=NCCCN(C)C)[nH]2)cc1 1857584788 CEARXGONRCYAMQ-KPKJPENVSA-N 441.373 4.357 0 1 IIAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)N[C@@H]1CCCC[C@H]1O 773896 CWWVJKNCCIYFEL-WOJBJXKFSA-N 436.508 4.449 0 1 IIAF CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1cc(OC)c(OC)c(OC)c1 14945465 NSPRKBCGBIGEDX-UHFFFAOYSA-N 442.468 4.198 0 1 IIAF CN(CCc1cc(Cl)c(Cl)cc1I)CCN1CCCC1 22924996 YREMDYBBCZPYRE-UHFFFAOYSA-N 427.157 4.168 0 1 IIAF CCCC[C@H](Oc1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 26989809 FKWUTGMTXJQTHC-MRBPUIEYSA-N 444.568 4.309 0 1 IIAF CC(C)(C)c1ccc([C@@H]2CCO[P@@](=O)(COCCn3cnc4c(N)ncnc43)O2)cc1 28974269 QOKTYMJRBYTWTA-MYGHRHJXSA-N 445.460 4.051 0 1 IIAF CS(=O)(=O)c1ccc([N+]2=NC(C(F)(F)F)=C/C2=C2/C=CN(C(F)F)C(O)=C2)cc1 40873111 OHIAVULGDFAQDO-UHFFFAOYSA-O 434.366 4.352 0 1 IIAF COCCN(CCc1ccc(O)cc1)C(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1 43065284 ZJOALBRQDJBJHR-FQEVSTJZSA-N 431.532 4.444 0 1 IIAF CC1(C)CCC[C@](C)(O)[C@@H]1Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O 43069143 IEDRNKKFHHTLRT-BWKNWUBXSA-N 440.492 4.402 0 1 IIAF biogenic COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82126002 YVOWHGHCYLFDNB-MRXNPFEDSA-N 442.947 4.121 0 1 IIAF COc1nc2ccccc2cc1CN(Cc1ccc(Cl)cc1)C[C@@H](O)CN1CCCC1 96939096 SAPFEAHMUBBCJH-QHCPKHFHSA-N 439.987 4.356 0 1 IIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccccc2F)cc1F 103223956 HVCIWAFUGULUKX-HXUWFJFHSA-N 444.507 4.346 0 1 IIAF CCOc1ccc2ccccc2c1C(=O)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116825307 ISCFETWBMRSRJY-BGYRXZFFSA-N 438.531 4.390 0 1 IIAF Cc1nc(Nc2ncc3c4ccnc(F)c4n(C4CCCC4)c3n2)ccc1N1CCNCC1 117694770 HCKHORBMUZFBBJ-UHFFFAOYSA-N 446.534 4.090 0 1 IIAF O=C(c1cc(-c2cncnc2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CCCC1 144825367 CWKNUQKQGMIUSM-JOCHJYFZSA-N 425.410 4.158 0 1 IIAF Cn1ccc2ccc(N(C[C@H](O)Cn3c4ccccc4c4ccccc43)S(C)(=O)=O)cc21 148512496 BRDBFSDHZVOKRX-HXUWFJFHSA-N 447.560 4.113 0 1 IIAF O=C(Nc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc1)N1Cc2ccccc2C1 167100511 FVAIDOUTUBTNGE-UHFFFAOYSA-N 444.510 4.336 0 1 IIAF Cc1cc(O)n(-c2ccccc2C(=O)OC[C@H]2CCCN(CCc3ccccc3)C2)c1O 169718207 DLTXAWGDXOBSIA-NRFANRHFSA-N 434.536 4.308 0 1 IIAF C[S@@](=N)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21 220174511 MLUCGVAEQMYPDV-SSEXGKCCSA-N 442.972 4.335 0 1 IIAF COc1cc2c(Nc3cc(Cl)cc(Cl)c3)ncnc2cc1OC[C@H]1CNCCO1 299825994 NYTKGEQRDSMGGY-OAHLLOKOSA-N 435.311 4.056 0 1 IIAF Cc1cc(Br)c2[nH]c(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)nc2c1 586956081 SQWFUYIFPAGJKC-UHFFFAOYSA-N 440.750 4.349 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2cnnc(O)c2[nH]1 587074412 XDGRAWFKMDADRM-NRFANRHFSA-N 429.908 4.181 0 1 IIAF COC(=O)N1C[C@@H]2CCc3nc4cccc5c4c(c3[C@H]2C[C@H]1C(=O)O)-c1ccccc1C5=O 587105501 BKHDGABIOFRNTC-ROOHIHILSA-N 442.471 4.018 0 1 IIAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587224367 IHNPNGHNCCVFGQ-JTQLQIEISA-N 442.235 4.428 0 1 IIAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(Cl)c2F)CC(=O)c2cc(C)cc(N)c2O1 587380735 CICJWZSOOITOBX-HXUWFJFHSA-N 427.806 4.462 0 1 IIAF COc1cc(O)cc2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C(c1ccc(O)cc1)=CO2 587406556 CJMMPMFKOAPJOO-VWLOTQADSA-N 431.444 4.291 0 1 IIAF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cn1cc(C(=O)O)cn1 587516568 DERWENYEWWWDRB-HSZRJFAPSA-N 432.476 4.224 0 1 IIAF C[C@@]1(c2ccc(NC(=O)CCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576090 FUNKNQYWMGARSB-DHLKQENFSA-N 447.443 4.073 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3c(F)cc(Br)cc3F)N12 962669974 QQEHDXYTOQYGET-RXVVDRJESA-N 447.279 4.464 0 1 IIAF Cc1ccc([C@@]2(c3cccc(F)c3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cn1 962676949 YICZEQDRSMVEAT-SXOMAYOGSA-N 441.506 4.468 0 1 IIAF Cc1cc(C)cc([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962718017 YEIZLAPIGAEXSU-GHTZIAJQSA-N 439.405 4.169 0 1 IIAF COc1cc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)ccc1OCC(=O)N1CCCCC1 963095001 BXBDZRWRZZYTBG-FQRUVTKNSA-N 438.543 4.336 0 1 IIAF COc1ccc([C@]2(c3cncc4ccccc34)NCCc3c(C(=O)O)cccc32)cc1OC 963130448 IXZRKTTYRSJCNX-MHZLTWQESA-N 440.499 4.388 0 1 IIAF Cc1noc(C)c1S(=O)(=O)N1CCCc2nc(-c3ccc(Br)cc3)ccc21 199726028 LLLVGAJTBHXOBV-UHFFFAOYSA-N 448.342 4.257 0 3 IIAF COC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c(OC)c1 13587571 JVYXJDZGFLXPSD-UHFFFAOYSA-N 425.915 4.459 0 1 IIAF CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 16032728 SCEGUZGIYBBTPE-XUSGNXJCSA-N 427.497 4.303 0 1 IIAF biogenic O=C(c1ccccc1)c1ccc(S(=O)(=O)C[C@H](CCCc2ccccc2)C(=O)O)cc1 29248216 CTGVDIGFCHCCJU-QFIPXVFZSA-N 436.529 4.415 0 1 IIAF CCc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc23)c1 45283609 IGJDGPXVWSICIS-UHFFFAOYSA-N 431.517 4.473 0 1 IIAF OCCN1CCN(Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 45302243 ZBJIDEIQLOCFSC-UHFFFAOYSA-N 430.527 4.146 0 1 IIAF CCNc1c(C(=O)Nc2cc(C(=O)Nc3ccon3)ccc2C)cnn1-c1ccccc1C 64559815 FGTZYTGZDSNOMS-UHFFFAOYSA-N 444.495 4.414 0 1 IIAF COc1cc(Cl)c(-c2c(C)nn3c(NCCNCCF)cc(C)nc23)c(Cl)c1 71341261 QLJCPZDNIAKTPY-UHFFFAOYSA-N 426.323 4.300 0 1 IIAF CC(C)(C)CCNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](c1ccccc1)CN2 82209879 YMOWZPYULNCXDQ-HXUWFJFHSA-N 436.531 4.060 0 1 IIAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1Cl 88260920 ZVYNWTCATPYTNQ-VWNXMTODSA-N 447.044 4.202 0 1 IIAF CC(C)[C@H](CCc1ccc2c(c1)OCCCO2)NC(=O)[C@H]1CCN(Cc2ccccc2)C1 114099030 UXAKXWYQKQCQIX-ZEQRLZLVSA-N 436.596 4.443 0 1 IIAF O=C(Nc1ccccc1-c1ccccc1)N1CCn2c(c(O)n(Cc3ccccc3)c2=O)C1 169724974 RNDFZUOODPSBDE-UHFFFAOYSA-N 440.503 4.118 0 1 IIAF Cc1nc(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)ccc2N2CCCC2)c(C)[nH]1 220789162 GPAPADLFSQZGHJ-UHFFFAOYSA-N 425.536 4.405 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CC2(F)F)N1 587723141 WAOUGXSVXLHSSA-BTDLBPIBSA-N 435.284 4.204 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587803375 ABRPPOVMUYNLSY-ZSEKCTLFSA-N 434.305 4.072 0 1 IIAF Cc1ccnc([C@@]2(c3cccc(C(F)(F)F)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962897678 LGKRZJCDNYSHNC-PGRDOPGGSA-N 430.401 4.439 0 1 IIAF COc1cc(OC)c([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1OC 963193378 JTXUGBDBHUCITI-RDTXWAMCSA-N 445.821 4.073 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1ccc(C(C)(C)O)nc1 963854881 QATDLMIGSGFZQT-GCJKJVERSA-N 440.540 4.343 0 1 IIAF CC(C)NC(=O)CN(C)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772582867 OZTFXBGSAMIEJV-UHFFFAOYSA-N 446.429 4.038 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NC[C@@H]1CCCO1)CC3 1772609625 WZOWCDIXNGNEJF-PMACEKPBSA-N 445.588 4.285 0 1 IIAF CCN(c1cc2occc2c(C(=O)NCc2ccc(C)nc2O)c1Cl)C1CCOCC1 1857644259 JGODQNHXSXGZBZ-UHFFFAOYSA-N 443.931 4.431 0 1 IIAF COc1ccc(C(=O)O[C@@H]2CC(C)=C[C@H](OC(C)=O)[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1 2356588304 OXKMNBITZDQOOE-SBSLQGDRSA-N 430.541 4.306 0 1 IIAF CC(=CCn1c[n+](C)c2ncnc(N)c21)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@@]2(C)CC[C@H]1C 2356787416 BKQXLKBEZUKCRP-WFAUAPPHSA-N 438.640 4.336 0 1 IIAF COc1ccccc1CN[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@]21CCC(=O)NC1CC1 2356816188 CYRMTESEMRZAPW-QTDJFWLRSA-N 428.617 4.180 0 1 IIAF Cc1ccccc1C1=NO[C@@H]2CN(S(=O)(=O)c3cccc(Oc4ccccc4)c3)C[C@@H]12 205210758 CZPJBGNXTCEURQ-DHIUTWEWSA-N 434.517 4.211 0 3 IIAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4054078 WTFHJHLXYHUJPY-FUDKSRODSA-N 438.886 4.421 0 1 IIAF COC(=O)[C@@H]1Cc2c(n(Cc3ccccc3)c3ccccc23)[C@H](CCC(=O)O)N1C(C)C 5616060 PNCBQRPXYQKVKN-GOTSBHOMSA-N 434.536 4.404 0 1 IIAF CCCNC(=O)Nc1cccc(-c2ccc(C[C@H](NC(=O)OCC(C)C)C(=O)O)cc2)c1 13488330 LDDXTBHEJORWKA-NRFANRHFSA-N 441.528 4.263 0 1 IIAF CN1CCC[C@H](Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)C1 14943787 HBSZWHXBVARXJV-KRWDZBQOSA-N 438.531 4.032 0 1 IIAF CC[C@H](C)NC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1 20117288 ZTSLQEXDPNWZOK-GAQQMNMRSA-N 442.581 4.251 0 1 IIAF O=c1[nH]c2cc(-c3ccccc3)ccc2n1C1CCN(C[C@H]2COc3ccccc3O2)CC1 27882305 CPWDVVKWXXKTBO-QFIPXVFZSA-N 441.531 4.474 0 1 IIAF O=C(N[C@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C1CC1 29038604 GYVLPHYAFKCJIG-QHCPKHFHSA-N 446.620 4.175 0 1 IIAF COC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C/C=C\I 29330906 NHXMCNVSIJECMD-KVRFRIHKSA-N 445.728 4.398 0 1 IIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1CC(N)=O 34799981 CFQAZHZKWMMXOV-AWEZNQCLSA-N 443.910 4.014 0 1 IIAF CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)NC5CC5)cc4)ncnc3c2)CC1 73220801 VQOCZYLBCXJOCL-UHFFFAOYSA-N 446.555 4.378 0 1 IIAF Cc1ccccc1S(=O)(=O)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@H]21 95877580 HXRKXYBXDHOENP-ZWSUVBHBSA-N 434.561 4.200 0 1 IIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2cccc(F)c2)cc1F 103222035 APOJABIERIMJJU-HXUWFJFHSA-N 444.507 4.346 0 1 IIAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H]1CCCN(Cc2cccnc2)C1 148954867 NLSOUUVAHGXXMO-QHCPKHFHSA-N 437.584 4.140 0 1 IIAF CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([C@@H]2C[C@@H]2N)cc1 149374754 WHQIXYSISIAXMR-CCDWMCETSA-N 443.547 4.002 0 1 IIAF CN(C)Cc1ccc2c(c1)CN(C(=O)Nc1ccc(-c3n[nH]c(=O)c4ccccc34)cc1)C2 167291171 UWITVSDGIUDFGB-UHFFFAOYSA-N 439.519 4.199 0 1 IIAF C[C@H](NC(=O)c1ccon1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709531 RODREPZZLKXEKZ-HTAPYJJXSA-N 448.523 4.007 0 1 IIAF Cn1cc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)c3)n2)cn1 473083639 CHWIOAWUBGHBDA-UHFFFAOYSA-N 446.515 4.344 0 1 IIAF CC[C@@H]1c2ccc(OC)c3c2[C@@]24CCN(C)[C@H]1[C@]21C=C[C@@](OC)([C@@H](C(C)(C)O)C1)[C@]4(C)O3 504507106 CQJSMSATJDJBEL-IRMFVQROSA-N 439.596 4.028 0 1 IIAF biogenic Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc([C@@H](N)N=O)ccc4[nH]3)cc2)c1C 586947303 LRQRWUXVWBCSLV-NRFANRHFSA-N 435.509 4.371 0 1 IIAF CC(=O)N[C@H](Cc1nc2cc(C(F)(F)F)ncc2[nH]1)c1ccc(Br)cc1 586984487 GBXJHHGFOXTQIF-GFCCVEGCSA-N 427.224 4.159 0 1 IIAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3cncc(Br)c3[nH]2)cs1 587018795 AGGURLHPFNPXMT-UHFFFAOYSA-N 429.303 4.412 0 1 IIAF Cc1ccccc1[C@@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348493 XSEFWPXNWZUCQI-XNMGPUDCSA-N 447.506 4.426 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)c(N)c1)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587423226 UEPNPSAIHIMJCG-XDHUDOTRSA-N 435.863 4.320 0 1 IIAF O=C(O)CC[C@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554741 FFAKVYLEOALPEU-NFBKMPQASA-N 426.371 4.392 0 1 IIAF COc1ccc(Cn2cc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)nn2)cc1 587757313 HDQRTGNDIDLXDO-LRTDBIEQSA-N 445.336 4.034 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587765463 CLSHJWYGYPCAJX-UVHYSYGYSA-N 425.342 4.347 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cc1c(Br)ccc(OC)c1N 587869713 PUZWNMKTHJRARO-UHFFFAOYSA-N 448.292 4.324 0 1 IIAF COC(=O)N[C@H](c1ccccc1)C(C)(C)[C@@]1(C(C)C)N[C@H](C(=O)O)Cc2cccc(F)c21 962925627 WLOBRWDKDOYWKB-HWHXTQLESA-N 442.531 4.399 0 1 IIAF Cc1ccnc(NC(=O)C[C@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1 962952550 HUZJBALVPPEYCC-NRFANRHFSA-N 433.474 4.304 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NC[C@@H]1CCOC1)CC3 1772579966 ZNKMHMLBNMJKGE-PXNSSMCTSA-N 445.588 4.143 0 1 IIAF NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(Cc1ccccc1F)C2 1857534158 HGFRKIJZTCJRAL-UHFFFAOYSA-N 443.931 4.450 0 1 IIAF Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)c2o1 2356424190 QBNKOCLPOQKJRB-FPOVZHCZSA-N 434.536 4.285 0 1 IIAF CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]c(-c4ccc(Cl)cc4)cc3n2)CC1 103868501 WEDHXINIFGDORC-UHFFFAOYSA-N 428.920 4.458 0 3 IIAF COCC(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1cc(OC)ccc1OC 201486304 JZCOQGPKNOCPNT-UHFFFAOYSA-N 434.492 4.136 0 3 IIAF CCCCNC(=O)[C@@]1(C(=O)c2ccc(OC)cc2)CC(c2ccccc2C(F)(F)F)=NO1 203473932 XGDMUIBCNKKXGI-QFIPXVFZSA-N 448.441 4.376 0 3 IIAF CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 776120 UWHMZGZLEUKOLB-FQEVSTJZSA-N 441.597 4.006 0 1 IIAF O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 11524154 SQAJXBGZLZTIBS-UHFFFAOYSA-N 445.950 4.134 0 1 IIAF CN(C)c1ccccc1C[S@](=O)c1nccn1-c1ncccc1OCc1ccccc1 13746095 SILICMKBLHWUSI-WJOKGBTCSA-N 432.549 4.220 0 1 IIAF CCOc1ccc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OCC 14953369 UNPGSBXHFNJKSN-XMMPIXPASA-N 446.551 4.238 0 1 IIAF CCOc1cc2oc(=O)c3c(c2cc1OCC)CCN(CCN1CC2CCC(CC2)C1)C3 27756310 NOHZFZNUFORBBF-UHFFFAOYSA-N 440.584 4.071 0 1 IIAF CC(C)(C)c1ccc(CNC(=S)N[C@H]2CCCc3cc(NS(C)(=O)=O)ccc32)cc1 40404671 WCENFABVIZISMS-NRFANRHFSA-N 445.654 4.397 0 1 IIAF O=S(=O)(c1ncc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1 45262118 VONONKABRHIFEM-OAHLLOKOSA-N 428.873 4.125 0 1 IIAF CC(C)CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1 45283362 VQTCVICDZZKIIH-UHFFFAOYSA-N 435.513 4.023 0 1 IIAF O=C(NCCc1ccccc1)C(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1 45495606 UBYKRNVCNGMFLJ-UHFFFAOYSA-N 439.511 4.497 0 1 IIAF FC(F)(F)c1cccc(-n2cc(C3=NO[C@H](CN4CCOCC4)C3)c3ccccc32)c1 66066169 MCDXQLCWRMIIJA-SFHVURJKSA-N 429.442 4.475 0 1 IIAF CCN(c1nc(NCCCCCO)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82066521 XAEFMPJXEMOMKU-UHFFFAOYSA-N 429.565 4.406 0 1 IIAF COc1cc(OC)cc(N2CCCN(C(=O)c3oc(C)nc3-c3ccccc3F)CC2)c1 103291238 SMYNTAZALGNAMI-UHFFFAOYSA-N 439.487 4.159 0 1 IIAF CN1CCC[C@@H]1CCNC(=O)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146494024 LSEQXSISAQPCKJ-HXUWFJFHSA-N 449.624 4.175 0 1 IIAF CC(=O)N1CCC(n2cc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)CC1 203004171 DLSXWEIXSOIQLX-UHFFFAOYSA-N 441.535 4.443 0 1 IIAF COc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc[n+](Cc4ccccc4F)cc3)c2c1 473159154 WRQXZMWDSMWNLN-RMKNXTFCSA-O 430.503 4.024 0 1 IIAF COc1cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1F 586959508 LGYUIFAFUVVAEN-XMCHAPAWSA-N 429.517 4.405 0 1 IIAF COc1ccc(Cn2cc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)nn2)cc1 586987754 FINUAIWUUGCORL-UHFFFAOYSA-N 434.455 4.467 0 1 IIAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)s1 587023976 YAMFGNYXMSHGAS-UHFFFAOYSA-N 439.501 4.093 0 1 IIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(O)cc2[nH]1)OCc1ccccc1 587203170 IZVLVRTUCDICPG-QFIPXVFZSA-N 445.475 4.370 0 1 IIAF O=C(Cc1cccc(Br)c1)c1c(CO)oc2cc(Br)cnc12 587273363 KOBNLJNRDLPDEQ-UHFFFAOYSA-N 425.076 4.271 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1cn(Cc4cccc(C(F)(F)F)c4)nn1)[C@@H](C2)C3=O 587422067 NJYIPGYYWZFMPZ-HRAATJIYSA-N 429.398 4.017 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C1CC1)([C@H]1CN(C(=O)OC(C)(C)C)CCO1)CC2=O 587474878 IAWNMKHSLPLSBO-YKSBVNFPSA-N 431.529 4.095 0 1 IIAF CCOC(=O)C[C@@]1(C2CN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587516868 FPYHYWUCLBXJLF-RUZDIDTESA-N 443.540 4.090 0 1 IIAF COc1ccc(Br)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587539098 HOSPBNWOBICILA-UZLBHIALSA-N 428.238 4.261 0 1 IIAF O=C(Nc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1)C1CC1 587659848 GBXQWAXHIZXUTC-UHFFFAOYSA-N 427.435 4.240 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3c(C)noc3C)c(=O)c3ccccc23)c(O)c1 587666101 ADTAIPZPZZZKJK-UHFFFAOYSA-N 446.507 4.103 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=COc1ccc(Cl)cc12 587697172 MECYTTZBMKLQHK-HOGDKLEQSA-N 438.680 4.380 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587772181 YCOCAMSJJBYHPF-AOSWFRPUSA-N 429.333 4.358 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2c1 587776797 DNNGHMPVRCYBKZ-PRWKNARSSA-N 431.305 4.452 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587804154 CKQMBJHKDIUHSZ-LRTDBIEQSA-N 434.305 4.072 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(-c3ccccc3)cc2)(C(O)O)N1 587826055 JRWCVHTWCDQHNX-LFVRLGFBSA-N 442.328 4.344 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(C)(=O)=O)cc2Cl)N1 587850449 QCUAAGMHKLIRPR-XYZCENFISA-N 432.742 4.269 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3c(s2)SCC(=O)N3)N1 587855991 HQBOPVBORCBIII-WNWIJWBNSA-N 427.364 4.492 0 1 IIAF C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)C[C@]12N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962732199 YBTAFPHNNOHROT-NFYPIIHDSA-N 426.479 4.193 0 1 IIAF CC(C)c1nn(C)c2c1[C@@]([C@H](Oc1ccc(Cl)cc1)n1cncn1)(C(C)(C)C)NCC2 962923960 ZKXHQYRSGFLULE-JTHBVZDNSA-N 442.995 4.453 0 1 IIAF CC[C@H](CO)NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772645434 DEMNEVJXIZZPBC-MLFXKNMZSA-N 427.508 4.373 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)[C@](N[C@H](CO)c1ccccc1)(c1ccccc1)C(=O)N2 1772651711 IBUUDCXUNQZUMX-SHQCIBLASA-N 439.515 4.477 0 1 IIAF CNC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 763278 OXWLRVUZTVXPSJ-OAQYLSRUSA-N 439.531 4.335 0 1 IIAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4310615 VHUOTQSVAIQBDR-RVHYNSKXSA-N 437.943 4.230 0 1 IIAF Cc1nc(-c2cccs2)ncc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1 13441662 YAEPLKVIQHPZPJ-UHFFFAOYSA-N 434.521 4.275 0 1 IIAF F[C@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1 13557073 ROFCSBBSQIIZMM-OAQYLSRUSA-N 433.531 4.310 0 1 IIAF CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nc(Cc3ccccc3)[nH]c2=O)cc1 43121586 ZJEVWDLUQJOWLA-UHFFFAOYSA-N 434.492 4.237 0 1 IIAF CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C)CC3)ccc21 64447106 SKALLUGUIYFQTL-UHFFFAOYSA-N 448.592 4.355 0 1 IIAF CCCC[C@H](Nc1nc(-c2cc(OC)ccc2OC)cs1)C(=O)NC[C@@H]1CCCO1 82194612 DDKDYKCBLUNHLB-WMZOPIPTSA-N 433.574 4.093 0 1 IIAF COc1ccc([C@@H]2C=C(C(=O)N3CCCCC3)O[C@H](OCc3ccc(CO)cc3)C2)cc1 95785473 QUICPDHUFNBOBR-RDGATRHJSA-N 437.536 4.131 0 1 IIAF C[C@H]1C[C@@H](c2ccncc2CC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O 96177695 NWHCISCCWVMNMU-LKAHQIDLSA-N 437.490 4.049 0 1 IIAF CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccccc2)nc2c1CCC2 96923530 NEYGCNRSVNJVAK-LTGZKZEYSA-N 431.492 4.448 0 1 IIAF C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(F)c(Cl)c4F)c3c2)C1 140899271 VZKKPAPIFNWFTL-ZDUSSCGKSA-N 430.842 4.471 0 1 IIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)nc4)nc32)CC1 169309290 GTQSNWXKTIFPBY-IZAXUBKRSA-N 442.571 4.279 0 1 IIAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4ccncc4)cc3)C2)ccn1 169709401 QUFQLVRAPCLULX-YADARESESA-N 446.551 4.413 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299875236 CRHSTTRDSOBJSW-CVNLYIMZSA-N 432.561 4.137 0 1 IIAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4c(O)nc(S)nc4[nH]3)c(=O)oc2c1C 586917081 CZAIWNRXSKHDAX-UHFFFAOYSA-N 438.509 4.006 0 1 IIAF COC(=O)c1cc2[nH]c(COc3ccc(Cl)cc3Br)nc2cc1OC 586976077 CHBOAIFBBLSZOJ-UHFFFAOYSA-N 425.666 4.353 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3c(Br)ccnc3[nH]2)cc1 587043459 QUTJKZSGCJDLHW-CQSZACIVSA-N 433.331 4.007 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(N)ccnc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587058313 YEHBENWMBBXZHF-INIZCTEOSA-N 444.322 4.412 0 1 IIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(C(=O)N(C)C)cc4[nH]3)cc2)cc1F 587148072 ZCZBKRLECVJPFN-UHFFFAOYSA-N 444.510 4.411 0 1 IIAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587231511 RWZRLJOAPVFYSP-UHFFFAOYSA-N 428.452 4.034 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)ccc1OCC(C)(C)O)[C@@H](C2)C3=O 587417492 LDNDCZLFFQWTJB-YWZLYKJASA-N 433.298 4.096 0 1 IIAF COc1cc2c3c(c1)O[C@](CCCC(=O)O)(c1ccc(Br)s1)[C@@H](C2)C3=O 587448775 CILMDOVCWPCGPI-BUXKBTBVSA-N 437.311 4.417 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587508174 SNIORRPMQKSYNT-XMMPIXPASA-N 444.430 4.160 0 1 IIAF O=C(c1cc(-c2ccc(O)cc2)on1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655943 IVQOPYMVBBWAAJ-UHFFFAOYSA-N 445.381 4.391 0 1 IIAF CS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(Cl)c1 587658051 JAMIYZGGFCQVHB-UHFFFAOYSA-N 446.862 4.388 0 1 IIAF COc1ccc2c(c1)C[C@H](c1nc3c(I)cnc(Cl)c3[nH]1)CC2 587945472 FKXSERXYQJGUOV-SNVBAGLBSA-N 439.684 4.497 0 1 IIAF COc1cc(OC)c2c(c1)OC(c1ccccc1)=C[C@]21N[C@H](C(=O)O)Cc2cccc(F)c21 962922316 PVINLIUNCNVOSN-AFMDSPMNSA-N 447.462 4.119 0 1 IIAF C[C@@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CS(C)(=O)=O)cc2)no1 1857614156 WAFRCJFBOWCUFJ-VHJYZYJHSA-N 448.585 4.487 0 1 IIAF COc1ccc([C@H](C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2cc(O)no2)cc1 1857647118 MMFHAQQUKUKHTO-OAQYLSRUSA-N 437.496 4.138 0 1 IIAF CCCOCC1=C(C(=O)OCC)[C@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1 1857758802 PBRYCBUQBVUOGH-KRWDZBQOSA-N 437.924 4.271 0 1 IIAF CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C)C3)c2n1 1857769274 NBCVGOXDQJIDNF-UHFFFAOYSA-N 444.543 4.117 0 1 IIAF C[C@H](CCCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O 2356344807 FHMZFRKIYGFIOX-XJFKMVOKSA-N 446.625 4.155 0 1 IIAF COC(=O)CC[C@H](C=C[C@@H](O)CCCCCC=C(Br)Br)OC 2356482204 IPOHXAFISLFILY-KBPBESRZSA-N 442.188 4.453 0 1 IIAF Cc1cc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)n(-c2cccc(C(=N)N)c2)n1 14950636 LADLMCQOCHQFDT-UHFFFAOYSA-N 435.491 4.056 0 1 IIAF CCCc1cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc2ccc(=O)[nH]c12 26830037 GKSJVMWSRUDZCI-UHFFFAOYSA-N 431.580 4.260 0 1 IIAF COc1ccc(N2Cc3c(c4cc(F)ccc4n3C)C2=O)cc1OCCN1CCCCC1 28818830 HZJBOQLHZGNORN-UHFFFAOYSA-N 437.515 4.351 0 1 IIAF CCCN1C(=O)c2ccccc2[C@@]1(OCCS(C)(=O)=O)c1ccc(C(C)(C)C)cc1 35064273 FUCPPAKPLNRFRW-DEOSSOPVSA-N 429.582 4.112 0 1 IIAF O=C([C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1)N(CCO)Cc1cccc(Cl)c1 40866117 XCTQIFAGECJUSG-LJQANCHMSA-N 436.339 4.011 0 1 IIAF CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cnc[nH]2)CC3)cc1 49089356 MXDURFRQXNZIEX-UHFFFAOYSA-N 438.597 4.154 0 1 IIAF COc1nc(/C=C/c2nc3n(n2)CCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1 59103023 OHEPEKBKAWCBHS-ZAHGZRRWSA-N 430.487 4.411 0 1 IIAF CC(C)CNc1nc(C#CCCCC#N)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 72318713 NZRVNQXILCXBFD-UHFFFAOYSA-N 440.551 4.402 0 1 IIAF C[C@@H]1CNc2c(NCc3ccccc3F)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82211423 CBXAPLVGQZDAFO-GFCCVEGCSA-N 449.313 4.103 0 1 IIAF O=c1c(NCc2ccsc2)c2n(c(=O)n1CC1CCCCC1)[C@@H](c1ccccc1)CN2 82224443 FTRUUCIGAWMNGB-HXUWFJFHSA-N 436.581 4.279 0 1 IIAF Cc1cccc(-c2nc(CNC(=O)Nc3ccccc3)cn2-c2ccc3c(c2)OCO3)n1 96285313 IVOFRIQQPQFOFO-UHFFFAOYSA-N 427.464 4.293 0 1 IIAF O=C1N(c2ccccc2)c2ncnc(N3CCCC3)c2[C@@H]2[C@H](N3CCCC3)CCCCN12 103202520 HAOUSHSGYZJPRK-IRLDBZIGSA-N 432.572 4.340 0 1 IIAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1cc(Br)ccc1OC(F)F 104060267 WLHAQVYGRUVHDO-BSHRGCEOSA-N 429.221 4.144 0 1 IIAF C[N+](c1ccccc1)=c1ccn(C[C@H]2C[C@H]2Cn2ccc(=[N+](C)c3ccccc3)cc2)cc1 169718373 IBBBUIJTXFXVKQ-PLQXJYEYSA-N 436.603 4.093 0 1 IIAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N(C)C)c2)nn1 199368512 XOILHXCEKRELFR-UHFFFAOYSA-N 445.527 4.242 0 1 IIAF Brc1cnc(Nc2ccc3c(c2)OCCO3)nc1Nc1cc(C2CC2)[nH]n1 203007145 AOBXMOXTLKZIFY-UHFFFAOYSA-N 429.278 4.098 0 1 IIAF O=C1c2cc(-c3ccc(OCC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1 206206925 WDPLYMNXGWWOSE-UHFFFAOYSA-N 429.398 4.120 0 1 IIAF CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(C)=O 208737598 BJKSBAOLZRDEBA-UHFFFAOYSA-N 433.430 4.348 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(CCO)cc3[nH]2)c1 587049408 IBPQWBOWQWRFGM-HJWRWDBZSA-N 426.904 4.142 0 1 IIAF CN(C)/C=C/c1nc(O)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335010 IYEGQCJKWQKBPB-GPYYXEEUSA-N 434.467 4.439 0 1 IIAF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1O[C@H](C(=O)O)c1ccccc1 587400815 PASXILOIUKUESP-GGAORHGYSA-N 433.460 4.497 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(COc1cc(C)cc4oc(=O)c5c(c14)CCC5)[C@@H](C2)C3=O 587452198 JSNZSAOTBVKQQT-HFJWLAOPSA-N 432.472 4.184 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CS(=O)(=O)c2cc(C(F)(F)F)ccc21 587463989 FSRZHSYHWNFCPZ-IBGZPJMESA-N 426.412 4.012 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCCn2ccnc2)c1 587578932 SMBRZNZBAXYGSD-RDGATRHJSA-N 428.444 4.371 0 1 IIAF CCOC(=O)[C@@]1(c2c(O)[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587801446 GLVPBDMMIGTFFS-WSVYEEACSA-N 447.304 4.116 0 1 IIAF COc1ccc(OC)c(Cn2cc(CN3C(=O)c4ccccc4Nc4ccccc43)nn2)c1 653787380 GVXVAXXSEOPHNV-UHFFFAOYSA-N 441.491 4.248 0 1 IIAF COc1cc2c(cc1OC)[C@@H](c1ccc(OC(=O)c3ccncc3)c(OC)c1)N(C)[C@H](C)C2 962628091 GSLMAGKVQGBJLG-PUAOIOHZSA-N 448.519 4.292 0 1 IIAF CC[C@@]1(Cc2ccc3c(c2)OCO3)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962718104 YJWZOJVNJXCOFB-UZLBHIALSA-N 425.378 4.020 0 1 IIAF CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)NC(=O)C2CC2)s1 1857646327 UGWCJNMLHXMZAW-UHFFFAOYSA-N 443.594 4.073 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)C=C(C)C 2356632602 PIEMWXYQJOKFCW-VXKWHMMOSA-N 426.465 4.393 0 1 IIAF COc1ccc([C@H](NC(=O)C2CCN(CCOc3ccccc3)CC2)c2ccccn2)cc1 61904516 MMSRITLQIQRSBA-SANMLTNESA-N 445.563 4.087 0 3 IIAF C[C@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61906151 KEXTZGUCCHETKO-OAQYLSRUSA-N 435.307 4.284 0 3 IIAF Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(C[C@H]2SC(=O)NC2=O)s1 3797189 KVKCZUHLEJGMPF-FUHWJXTLSA-N 428.535 4.272 0 1 IIAF O=C(NC(=O)c1ccccc1)Nc1ccc(Sc2ncc(Br)cn2)cc1 28572606 FBGNTILQINLUGN-UHFFFAOYSA-N 429.299 4.352 0 1 IIAF COc1ccc(CNc2nc(NC(=O)c3ccc(OC)cc3)nc3c2ncn3C(C)C)cc1 28641611 NPPQRNPDLAVKSS-UHFFFAOYSA-N 446.511 4.289 0 1 IIAF COc1cc(CCC[C@@H]2OC(=O)NC2=O)ccc1OCc1nc(-c2ccccc2)oc1C 29322732 FYRJWULFVQRDFK-FQEVSTJZSA-N 436.464 4.195 0 1 IIAF CCCN(CCN1CCN(c2cccc3ncccc23)CC1)[C@@H]1CCc2ccc(O)cc2C1 45254423 MMWFSCPVPRCGOG-XMMPIXPASA-N 444.623 4.332 0 1 IIAF Cn1c(COCc2ccccc2Cl)c2c(=O)n(-c3ccccc3Cl)[nH]c2cc1=O 64447719 TZPRBPWSPHMJIH-UHFFFAOYSA-N 430.291 4.041 0 1 IIAF CC(C)OCCCNC(=O)c1ccc(CNc2nc(-c3cc(O)cc(O)c3)cs2)cc1 82195789 BFVSZVSBNSUFCA-UHFFFAOYSA-N 441.553 4.378 0 1 IIAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82219851 XSHSYNCTPFTPBZ-KMDANOTESA-N 446.657 4.479 0 1 IIAF O=S(=O)(Nc1ccc(CCO)cc1)c1ccc(-c2ccc(Br)cc2)cc1 95583498 KSNQDHQHWUBNRT-UHFFFAOYSA-N 432.339 4.452 0 1 IIAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCCC3)c2cn1 117682016 UKUVHVSOTZPZBW-UHFFFAOYSA-N 428.544 4.033 0 1 IIAF CC1(C)O[C@]2(CC3=C4C(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 169651950 NLZOZIDVBHFMTL-QTQSUMELSA-N 440.492 4.146 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3F)C2)cc1 169709836 FVJOQOUEZLYRBZ-UCLAIMLFSA-N 449.473 4.110 0 1 IIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](c4ccccc4)[C@H]4CCCO4)ncc23)ccn1 261141033 NBTJDPVIXHOVPN-NFBKMPQASA-N 428.496 4.370 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 586939008 XVTFUFWETOILDQ-OAHLLOKOSA-N 445.488 4.234 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)cnc2[nH]1 587112305 HQEUWZJLTOKHOY-INIZCTEOSA-N 427.224 4.139 0 1 IIAF COC(=O)Nc1ccc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cn1 587245786 XSCKWUVDXWFLQF-UHFFFAOYSA-N 431.168 4.464 0 1 IIAF O=C(NC1CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1)OCc1ccccc1 587577158 JGLSVBMWKRNFRZ-VHCIKCAMSA-N 431.444 4.181 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]nc1-c1ccc2c(c1)OCO2 587593403 JJYWYJFUJRZVGP-RDPSFJRHSA-N 428.400 4.214 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(OC(F)(F)F)cccc12 587719247 KXTJDKCBEMNYEZ-CQLKUDPESA-N 445.210 4.217 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2ccc3c(c2)OCO3)N1 587741388 GZWNFJSAJUUHJF-PRWKNARSSA-N 435.293 4.095 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCCN2CCCC2=O)N1 587768475 VGWOELFRBSJAAA-PEBXRYMYSA-N 447.348 4.213 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCN2CCOCC2)(c2ccccc2)N1 587774871 PRFRWNSQIIZMAE-ZHRRBRCNSA-N 433.365 4.088 0 1 IIAF C[C@H]1C[C@@H](C)CN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2ccccc2)C1 653720248 GSCHOFUBWXSAGK-YDIMBITNSA-N 443.547 4.449 0 1 IIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(c1ccccn1)c1ncc[nH]1 961778759 ROUXPHOYHAVJIG-VWLOTQADSA-N 431.540 4.248 0 1 IIAF CC(=O)Oc1cccc([C@@]2(C(F)(F)F)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962729724 JYBLWKHJCXGOJX-FUHWJXTLSA-N 431.332 4.064 0 1 IIAF CC(=O)Oc1ccccc1[C@@]1(c2cc(F)cc(F)c2)NCCc2c1c(C(C)C)nn2C 962914273 DWCRLAUQUCOEDI-XMMPIXPASA-N 425.479 4.185 0 1 IIAF COC(=O)c1cc(Br)c([C@@H]2c3ccsc3CCN2Cc2cccnc2)n1C 962996273 OMRRMDMFMAJRCO-SFHVURJKSA-N 446.370 4.178 0 1 IIAF CC[C@@]1(c2cccc(O)c2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963141182 NGPQXBIMGBDOPL-AREMUKBSSA-N 432.520 4.344 0 1 IIAF COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5ccc(OC)nc5)ccc4ncc32)cc1 1857619463 KVLOYMRHEPDAJE-UHFFFAOYSA-N 426.476 4.016 0 1 IIAF COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N(C)C 4211858 IQPUUKHFFFLPPX-FUHWJXTLSA-N 437.721 4.291 0 1 IIAF CCCCn1cc2c(nc(NC(=O)Nc3ccc(C)cc3)n3nc(-c4ccco4)nc23)n1 13472364 IROKGKLLWZLKKI-UHFFFAOYSA-N 430.472 4.487 0 1 IIAF CC(C)OCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2F)cc(C(C)(C)C)n1C 29124429 FRJOZUDMOYFJRJ-YZSQISJMSA-N 429.458 4.448 0 1 IIAF Cc1cc([S@](=O)C(F)(F)C(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F 31500205 DJELKNDKZXNWFD-GDLZYMKVSA-N 438.349 4.201 0 1 IIAF CCOC(=O)C[C@H]1CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)c(CC)cc4[C@H]3CC[C@@]21C 72106765 JNDBZEZGHWLWCM-RHOLRMCJSA-N 449.613 4.257 0 1 IIAF Fc1ccccc1CCNc1ncnc2c1nc(-c1cccnc1)n2CCc1ccccn1 82180717 QEZMVRCTCZYDCG-UHFFFAOYSA-N 439.498 4.320 0 1 IIAF Cc1cc(OCc2cnnn2-c2ccc(C=O)cc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21 95593159 SCXCAKUJMNSZRI-OQHVVPOVSA-N 431.492 4.072 0 1 IIAF CCO[C@@H](Cc1ccc(OC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cc1)C(=O)O 114962768 HDINQWWZIJPGRY-FQEVSTJZSA-N 443.496 4.214 0 1 IIAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=C(c4ccccc4)SC(N)=N3)c2)cn1 147102636 KHLGRYHGOYXZND-QHCPKHFHSA-N 449.511 4.194 0 1 IIAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@@]1(O)c1cccc(F)c1)CC2 169361513 QLYGIDCUEOROKH-MVERNJQCSA-N 440.534 4.091 0 1 IIAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Br)c2)o1 169688996 CMPPBELXEZZMGQ-ZWKOTPCHSA-N 442.265 4.095 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ncc(OC4CCCC4)cc3F)C2)cc1 169709216 ITRFOZUWBALARK-KKSFZXQISA-N 427.520 4.397 0 1 IIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C(C)(C)C)cc2[nH]1 586946153 NXVXRPMJVGKUGZ-KRWDZBQOSA-N 427.570 4.293 0 1 IIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cncc(Cl)c3[nH]2)C[C@@H](C)O1 586968329 MYRWFZIVXRIBDW-CHWSQXEVSA-N 440.960 4.460 0 1 IIAF Cc1onc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)c1COc1ccc(Cl)cc1 587078240 MAYVDASLHDKAMT-UHFFFAOYSA-N 446.916 4.009 0 1 IIAF CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587103456 HFXVUBAGMYYALN-SANMLTNESA-N 444.487 4.283 0 1 IIAF Cc1c(Br)cnc2[nH]c(C[C@@H](N)c3ccc(Br)cc3F)nc12 587142652 JHTNSCFGNLBOTN-GFCCVEGCSA-N 428.103 4.173 0 1 IIAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587223309 BQRDSUQBDQWSNA-SNVBAGLBSA-N 442.235 4.428 0 1 IIAF CCCOc1cc2nc([C@@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2cc1Br 587231228 MXMGTCFDFMWHBG-KGLIPLIRSA-N 438.366 4.151 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)[C@@H]1c1ccc(F)cc1 587333629 KWAMCYHABRYBKH-FYYLOGMGSA-N 442.439 4.102 0 1 IIAF Oc1ccc2c(-c3ccc4c(O)nc(O)nc4n3)ccc(OCc3ccc(F)cc3)c2n1 587369215 FMUJEWHIOPCPFY-UHFFFAOYSA-N 430.395 4.075 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1[nH]c4ccccc4c1I)[C@@H](C2)C3=O 587426380 CVUUAWTWXJREBW-BUXKBTBVSA-N 431.229 4.270 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(-c2ccccc2)cc1)C(O)O 587606726 FQVUATQUQMPUPB-KCWPFWIISA-N 440.451 4.227 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2(CN3CCOCC3)CCCCC2)N1 587769301 AINFYWZNZAJYGD-FOIQADDNSA-N 425.386 4.446 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(Cl)cc2)N1 587851384 WKJZCHIKGXMONS-BBATYDOGSA-N 446.769 4.064 0 1 IIAF COC(=O)COc1ccc(F)c(CNc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 653767499 LFQYQDUSOCUUHL-UHFFFAOYSA-N 438.484 4.365 0 1 IIAF COC(=O)C1=NN(c2ccc(Cl)cc2)C=C[C@@]12c1c(F)cccc1C[C@@H]1CCCN12 963106894 OCDZVOCWSFKQOS-FDDCHVKYSA-N 425.891 4.258 0 1 IIAF COc1cc(-c2ccc[nH]2)[nH]c1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174990 GOCPCSKGWIJAJC-DOTOQJQBSA-N 439.821 4.379 0 1 IIAF COc1cc(OC)c([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1OC 963193369 JTXUGBDBHUCITI-KBXCAEBGSA-N 445.821 4.073 0 1 IIAF Cc1c(O)ccc2c1[C@@H](c1ccc(OC(F)(F)F)c(Br)c1)N[C@H](C(=O)O)C2 963487880 FEYDDBJSOOCMGU-BLLLJJGKSA-N 446.219 4.050 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21C(CCC(=O)O)=COc2ccc(Cl)cc21 963605576 GHNMWLQETFJOPV-ZLOXQWCVSA-N 429.900 4.276 0 1 IIAF CC(C)(C)c1csc(-c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)n1 1772575660 NHYSILUOROEBBJ-OAHLLOKOSA-N 438.601 4.218 0 1 IIAF COc1ccc(-c2nsc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)n2)cc1OC 1857550003 ZUGDEWFMOROTHS-UHFFFAOYSA-N 449.414 4.369 0 1 IIAF C/C(=C\CCCCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO 1857587047 YKOFLJHBCQQVQI-LFIBNONCSA-N 436.482 4.415 0 1 IIAF CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)c1ccccc1)Cc1ccccc1 2356497246 HJCNEFUICJXBJG-UIOOFZCWSA-N 443.543 4.409 0 1 IIAF CC(C)(C)NC(=O)c1ccccc1C[C@H](O)CSc1ccccc1C(=O)NC(C)(C)C 13756936 XXMWJVHFFWXJGR-SFHVURJKSA-N 442.625 4.439 0 1 IIAF CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1 14954376 HKWUUOHQLQALHL-QGZVFWFLSA-N 428.414 4.406 0 1 IIAF COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 17975279 XWDUZDPXUIZELS-ZXPDZVFASA-N 425.356 4.323 0 1 IIAF C[C@@H]1S[C@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CO)C(=O)O)C1=O 27844138 FQVBYEKUPFYFAA-ONTRVFCTSA-N 429.538 4.184 0 1 IIAF CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O 28652274 BDLLIPYDNFENMY-CYBMUJFWSA-N 427.394 4.436 0 1 IIAF CC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(CN)cc3)ccc2n1CC1CCOCC1 29048150 WJZVDKXIKVABIF-UHFFFAOYSA-N 441.597 4.052 0 1 IIAF CC[C@H](C)C(=O)OC(C)(C)[C@H]1Oc2cc3oc(=O)ccc3cc2[C@H]1OC(=O)C=C(C)C 35457698 JEEYPDBUKJICPY-CUJSYCCXSA-N 428.481 4.472 0 1 IIAF biogenic Cc1cc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)[nH]n1 38239654 YXDYUCINPABPFF-UHFFFAOYSA-N 426.278 4.281 0 1 IIAF CC(=O)OCC(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O 66101522 UGHTWLPILMNDGM-UHFFFAOYSA-N 434.275 4.151 0 1 IIAF COc1ccc([C@H]2Nn3c(nnc3-c3cc(OC)ccc3Br)S2)c(OC)c1 73294971 OZFNBKYVINJEAF-KRWDZBQOSA-N 449.330 4.081 0 1 IIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)OCc2ccccc2-c2ccccc2C1=O 95872671 XOTAGUVNSWBDBY-GOHWNWGWSA-N 436.596 4.053 0 1 IIAF COc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@@H]4[C@H](C2)N(C)CC[C@@]341 101156043 NBXXGHGXGUQPJP-SLNUAJGOSA-N 431.576 4.382 0 1 IIAF C[C@@H]1CN(Cc2c[nH]nc2-c2nc3ccccc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1 115170821 QKIDRFVHIHASDW-CQSZACIVSA-N 441.461 4.078 0 1 IIAF NC(=O)c1nn(-c2ccsc2)c2c1CCc1ccc(NC(=O)c3ccncc3Cl)cc1-2 165834293 USPWWQGVGRQWEO-UHFFFAOYSA-N 449.923 4.099 0 1 IIAF Oc1cc(-c2ccc3c(c2)OCO3)cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 586914413 HEIFRBBMQYQONB-UHFFFAOYSA-N 429.476 4.163 0 1 IIAF COC(=O)c1cccc2nc([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c12 587032089 QZVKSCCDALXNJS-KSSSLANASA-N 428.539 4.476 0 1 IIAF NC(=O)Nc1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 587242044 MBRWEDNUVHVQKF-UHFFFAOYSA-N 441.900 4.175 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc5cc(N)ccc5o4)[nH]c3c2)cc1 587252323 CJIMRFMEGGYAHF-UHFFFAOYSA-N 434.477 4.368 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)([C@H]1CN(C(=O)OCc3ccccc3)CCO1)CC2=O 587482465 ZYEUUQUTAHSCFV-RDGATRHJSA-N 439.508 4.106 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OC(F)(F)C(=O)O)cc2)N1 587714571 AFGJAZGCODFLTC-JDNHERCYSA-N 430.220 4.268 0 1 IIAF Cc1ccccc1[C@]1(/C=C2\NC(=O)CS2)N[C@H](C)Cc2ccc(F)c(Br)c21 587859445 WTVARVTVSGOISK-WGJVDYQDSA-N 447.373 4.379 0 1 IIAF COc1ccccc1-c1cc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)n[nH]1 587870032 STUCBLUXTLSLGS-UHFFFAOYSA-N 443.385 4.060 0 1 IIAF COc1cccc(C(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c1 653771400 OJJSXTLTZWSYER-UHFFFAOYSA-N 438.531 4.310 0 1 IIAF COC(=O)[C@@H]1CCc2occc2[C@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962643267 QDIAEJHWMXKTQM-RCSBWOJUSA-N 428.532 4.006 0 1 IIAF Cc1ccc(C)c([C@@]2([C@H]3CCCC[C@H]3C(=O)O)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962897758 NFWYDROOLQMKDN-XOQZDTPSSA-N 425.500 4.176 0 1 IIAF Clc1ccc2c(c1)OC=C(I)[C@]21NCCc2nc3ccccn3c21 962984609 FBWKQOGHAYGMRZ-GOSISDBHSA-N 449.679 4.046 0 1 IIAF CC[C@]1(c2cn[nH]c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018583 XBNMQXKARZSWJL-RDPSFJRHSA-N 448.910 4.350 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(NCC23CCOCC3)C(=O)c2ccccc2-c2ccccc21 963192476 UEQDXXCZQUUMPT-MUUNZHRXSA-N 441.527 4.462 0 1 IIAF Cc1c(C)c(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)c(C)c2c1OC(C)(C)C2 1857574179 KPPGXSFMKRZIDX-UHFFFAOYSA-N 434.646 4.210 0 1 IIAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@H](C)[C@@H]21 2356667381 WKLRHWIWHMQWGM-RHXRPAFTSA-N 425.616 4.110 0 1 IIAF CC(C)=CCCC(C)=CCC[C@]1(C)O[C@@]2(C[C@H]1O)OC(=O)c1ccc(O)cc1OC2=O 2356674312 CXEHICLYVOSEOG-FGCOXFRFSA-N 430.497 4.177 0 1 IIAF CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@H]3CNC2CCOCC2)nc(-c2ccncc2)n1 2356809887 ATXVKZRMGAMXNZ-XWGVYQGASA-N 449.643 4.389 0 1 IIAF O=C(Nc1ccc(F)cc1)[C@@H](c1cc2ccccc2o1)N1CCN(c2ccncc2)CC1 95598954 VFWDYOUUXAILAE-XMMPIXPASA-N 430.483 4.469 0 3 IIAF CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 760172 FDGWNGQXQRILBU-FYYLOGMGSA-N 436.552 4.246 0 1 IIAF Cc1cc(OCc2cccc(C(=N)N)c2)cc(OS(=O)(=O)c2ccccc2Cl)c1 2009651 DMBCCNDGMOUHHB-UHFFFAOYSA-N 430.913 4.279 0 1 IIAF COc1cc2c(C(=O)N3CCOCC3)c(C)n(-c3ccccc3)c2cc1Br 3646838 VUOXKVGSUXFVNK-UHFFFAOYSA-N 429.314 4.182 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216318 RUOUPOVYMKKCQO-NDXORKPFSA-N 437.943 4.230 0 1 IIAF CC[C@@H](COC)Oc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794882 OOVBKLLLXXTCAQ-AWEZNQCLSA-N 434.338 4.209 0 1 IIAF CC(C)c1nc2c(Nc3ccc(Cl)cc3)nc(N3CCC4(CC3)OCCO4)nc2[nH]1 26725217 ZYBGJEKGOZDOOD-UHFFFAOYSA-N 428.924 4.217 0 1 IIAF Cc1cc(SCc2cn(-c3ccc(C(F)(F)F)c(F)c3)nn2)ccc1OCC(=O)O 53230851 XUXILLAWLPHFBQ-UHFFFAOYSA-N 441.406 4.489 0 1 IIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1 72176923 UWXURRBHCOOYBZ-QHCPKHFHSA-N 440.503 4.034 0 1 IIAF CCOCCN(CCOCC)C(=O)c1cnc(N[C@@H](C)CC)nc1-c1ccc(F)cc1 82140258 LNVBCCHENLGNRE-KRWDZBQOSA-N 432.540 4.008 0 1 IIAF C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1 82141853 IHZSOTKHMWMGOC-YJBOKZPZSA-N 434.496 4.386 0 1 IIAF CSCC[C@H](Nc1nc(-c2ccc(Cl)s2)cs1)C(=O)NC[C@@H]1CCCO1 82195825 AIHSFIDKJLASCL-RYUDHWBXSA-N 432.036 4.354 0 1 IIAF C/C=C(/C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)[C@@H](C)CC 95620739 OQNKRWQPITVLBZ-QTFLQMDZSA-N 428.481 4.472 0 1 IIAF in-man O=C(O)c1ccc(-n2c(O)c3c(c2O)[C@H](c2ccc(O)cc2)N(c2ccccc2)O3)cc1 169728049 KBBFFCDLOHGWBI-FQEVSTJZSA-N 430.416 4.196 0 1 IIAF CC(=O)NCCc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587339143 RKCYPTNCPWEHAM-AHWVRZQESA-N 433.479 4.484 0 1 IIAF Cc1ccc2c(c1)OC=C(/C=C/C(=O)O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606456 CQOSREGJLGOLTL-HUYVHEABSA-N 442.423 4.475 0 1 IIAF COc1cc(C)ccc1OCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655813 FTYZYCIMKIEEDL-UHFFFAOYSA-N 436.414 4.378 0 1 IIAF COc1ncc(Br)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587684216 OXTMGDDJSOISRI-ANRSDYALSA-N 430.115 4.378 0 1 IIAF COC(=O)C[C@]1(Cc2ccc(F)c(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587724379 HMDDPXBICVGQGJ-YBTHPKLGSA-N 442.275 4.402 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587755931 BSYCMXJUNDXDIZ-ODXCJYRJSA-N 444.304 4.165 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC3(CCN3C(=O)OC(C)(C)C)C2)N1 587770529 CXVYOHOVCOEDNE-BEVBOREHSA-N 425.342 4.491 0 1 IIAF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)CSc2ccccc2)CC1 621432701 DLDFSLVLONKUSS-IYARVYRRSA-N 432.973 4.055 0 1 IIAF O=C(Cn1cccc(NCc2ccc(Cl)c(Cl)c2)c1=O)NCCc1ccccc1 653710274 LKCFLVOVENFJOI-UHFFFAOYSA-N 430.335 4.126 0 1 IIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](C(=O)O)(c2ccc(Cl)s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c1cc(OC)c(OC)cc1C=C(C(=O)OCC)C(=O)OCC 8019691 ZWRAOJKPZRKLKD-UHFFFAOYSA-N 434.529 4.295 0 3 IIAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)C1 61936274 QBPISQABEKQOCG-FQEVSTJZSA-N 437.540 4.202 0 3 IIAF CN1Cc2ccccc2[C@H](c2ccccc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1 13741981 VFUWIUMIQOHXBB-QHCPKHFHSA-N 435.549 4.166 0 1 IIAF Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cc(C[S@@](C)=O)no1 28767985 VVTAKUIBJOAQEA-PMERELPUSA-N 443.447 4.250 0 1 IIAF COC/C=C(\C)CC[C@]1(C)C2=C(CC[C@H]1C)[C@]1(C)CC[C@H]2[C@@](O)(C2=CC(=O)O[C@@H]2O)C1 28826875 VJFDGFBZAURQOS-ONKZNNANSA-N 430.585 4.445 0 1 IIAF COCCCn1c(NC(=O)c2ccncc2)nc2cc(CN(C)C3CCCCC3)ccc21 40423901 UURMCYJPHSBSCI-UHFFFAOYSA-N 435.572 4.485 0 1 IIAF Cc1ccc(S(=O)(=O)n2ccc3cc(C(=O)Oc4cncc(Cl)c4)ccc32)cc1 40425379 SXUXZAGERSBZTC-UHFFFAOYSA-N 426.881 4.454 0 1 IIAF CCCCc1nc2c(c(=O)n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)SCC2 70718906 XVQQFPQUAFOXRG-UHFFFAOYSA-N 444.564 4.130 0 1 IIAF CNc1ccc2c3c(n(CCCNC(=O)OC(C)(C)C)c(=O)c2c1)-c1ccccc1[C@@H]3O 95556647 KBFGVDFMQPBMEA-QFIPXVFZSA-N 435.524 4.020 0 1 IIAF O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2Cc3n[nH]cc3[C@H]1c1cccc(Cl)c12 96906463 LGEOWGRTHLRQLS-SJLPKXTDSA-N 439.846 4.473 0 1 IIAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 100124440 JUXDTGOJFVTCOU-CYXNTTPDSA-N 433.596 4.230 0 1 IIAF COc1ccc(CCC(=O)[C@@H](C(C)C)[C@H](O)CCc2ccc(OC)c(OC)c2)cc1OC 103227433 GDQFRALXBNJRBH-IBVKSMDESA-N 444.568 4.489 0 1 IIAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@H](C)c2ccc(N)c(F)c2)CC1 118200446 PUYFXUDMIRMZMS-CQSZACIVSA-N 438.469 4.478 0 1 IIAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccc2nc[nH]c2c1 142282649 BEZMXFPAFRAREB-UHFFFAOYSA-N 428.879 4.450 0 1 IIAF CCNC(=O)Nc1nc2cc(-c3cnc([C@H](O)CC)nc3)cc(-c3ccccn3)c2s1 144710570 YRSSUWUAPGRZQK-GOSISDBHSA-N 434.525 4.400 0 1 IIAF CC1(C)Oc2ccc(-c3cccc(OCC(F)(F)F)c3)cc2[C@]2(COC(N)=N2)C12COC2 149412856 UTEFABOYSUEMPY-JOCHJYFZSA-N 448.441 4.023 0 1 IIAF CCOc1ccc(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1OCC 167857384 FEUAZTSYNQTYSC-UHFFFAOYSA-N 447.535 4.289 0 1 IIAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(Nc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@@]314 169372969 UYZGPRUKRASPQG-CYRJMILMSA-N 448.538 4.087 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@H]4CC4(F)F)c3C)C2)cc1 169709834 IUVKIGVXELNLDW-LDQXTDLNSA-N 445.510 4.279 0 1 IIAF CC(C)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1 206917480 ZJXKJVUCLZWWKH-ISKFKSNPSA-N 427.470 4.240 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@@]23CCCC[C@@H]2C3(F)F)cc1F 216264078 PEYFWDMTOXEIPP-ICSRJNTNSA-N 443.487 4.129 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1CC[C@@H]2C[C@@H]3OC(=O)C(C)=C3[C@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]1C 257427193 GNUFDZISEWLEOG-NLRYWOOZSA-N 430.541 4.440 0 1 IIAF endogenous,in-man CCOC(=O)c1sc2nc(Cc3nnc(Nc4ccccc4)s3)nc(O)c2c1C 299823012 CMMDVKJWQSAZDF-UHFFFAOYSA-N 427.511 4.068 0 1 IIAF CC(C)C[C@H](O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586901618 ULFMKSUMVMKBTF-KRWDZBQOSA-N 427.448 4.462 0 1 IIAF COc1ccc(S(=O)(=O)Cc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1 586920888 UCRDPQPWDUYRNK-UHFFFAOYSA-N 449.248 4.327 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cncc(Br)c2[nH]1 587111451 DDDHFWAXVQMLKD-INIZCTEOSA-N 427.224 4.139 0 1 IIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(Cl)c5[nH]4)nc3n2)cn1 587129262 VXTISRCULWSFHQ-UHFFFAOYSA-N 442.861 4.260 0 1 IIAF C[C@@H](c1nc2nc(Br)c[nH]c-2n1)n1nc(C(F)F)c(Cl)c1C(F)F 587130561 VONOMHGWSMYUDV-VKHMYHEASA-N 427.587 4.401 0 1 IIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc(F)c(F)c(F)c2[nH]1)c1ccc(F)cc1 587169383 CHTDAUVLJXADLK-GOSISDBHSA-N 435.402 4.187 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(Cl)c(I)c1)[C@@H](C2)C3=O 587427665 KIEHHCXXNCCIFO-APPDUMDISA-N 426.637 4.442 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1ccc(Br)cc1 587537900 BSYOBVXEKJWVKO-DYESRHJHSA-N 441.233 4.096 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2ccc(F)cc2Cl)nn1 587573397 WHHPMXAAQNRKMK-KNQAVFIVSA-N 437.814 4.468 0 1 IIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(=O)C1CC1 587601093 QVWSVYBIZCWAOJ-URXFXBBRSA-N 432.428 4.419 0 1 IIAF Cc1c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1ccc(F)cc1 587737307 ZBCUFDMMEGXSBG-GIPWTMENSA-N 433.300 4.414 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587777179 ZPUGSDSQIRPSDC-GWMQPPIHSA-N 439.369 4.451 0 1 IIAF COC(=O)[C@@]1(/C=C/c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812541 ZYHFPBRXOPOERR-CIYARBFFSA-N 434.305 4.213 0 1 IIAF CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)C[C@@](N)(CO)CC4)o2)cc1C(F)(F)F 1772620624 YCMGLCRZYQOKPX-JOCHJYFZSA-N 447.457 4.388 0 1 IIAF O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(Br)c2[C@H](O)C1(F)F 1857633237 QDJHBOPWDGYCGJ-ZDUSSCGKSA-N 443.624 4.447 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@@H]2[C@H]1O 2356311095 KUVFALQBGWWIHO-STFPEVKFSA-N 446.607 4.252 0 1 IIAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC=C2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356529040 RAPOCBSGSDLPRY-JOLVYJPMSA-N 446.672 4.467 0 1 IIAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@H]2[C@@H]1O 2356589086 SBOAWQIEPWARTC-QCCPVUTRSA-N 446.607 4.298 0 1 IIAF Cc1oc(-c2ccccc2)nc1Cc1cc2cc(C[C@@H](OCCCO)C(=O)O)ccc2o1 28103438 HCRUWLDZJBXNNG-HSZRJFAPSA-N 435.476 4.382 0 1 IIAF CCCCNc1nc(NCCCC)nc(Sc2nnc3c4ccccc4n(C)c3n2)n1 49799588 VRIMTOKIAJLXHC-UHFFFAOYSA-N 437.577 4.277 0 1 IIAF NC(=O)CNC(=O)/C=C/CCCCCCCCCC=C(Br)Br 53276329 JULLRHBAOCDALT-ZRDIBKRKSA-N 438.204 4.286 0 1 IIAF CC(=O)Oc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)ccc1C 72128538 KZLODEAHVNHHHD-UHFFFAOYSA-N 438.427 4.195 0 1 IIAF Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 95560029 XSDFMPFYIVEUAO-UHFFFAOYSA-N 430.430 4.151 0 1 IIAF O=C(NCc1ccccc1)[C@@H]1CC[C@@]23CCN(CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 101503942 ZUURCFBMXFSBDG-UIUQJESISA-N 430.592 4.405 0 1 IIAF COc1ccc(N2C(S)=N[C@@H]3c4cc(Cl)ccc4O[C@]2(C)[C@@H]3C(=O)N(C)C)cc1 101674455 VEBAWMVXUXDVKE-WAOWUJCRSA-N 431.945 4.009 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC3CCNCC3)no2)cc1C#N 117465075 TVPUCTSJIDGAPT-HSZRJFAPSA-N 443.551 4.391 0 1 IIAF O=C(Nc1ccn(CCO)c(=O)c1)c1ccc(C(F)(F)F)cc1Oc1ccc(F)cc1 143212827 DJONINYBNANXIN-UHFFFAOYSA-N 436.361 4.043 0 1 IIAF CCCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCC2CCN(C)CC2)cc1 150010680 XJHUAHFZFJZMEE-UHFFFAOYSA-N 432.634 4.146 0 1 IIAF O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)N1Cc2ccccc2C1 167274635 HCQKWBKNBHARJA-UHFFFAOYSA-N 426.520 4.197 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCOCC1 169697224 BWSCHPAOVNLCBH-IQGASKDCSA-N 442.600 4.086 0 1 IIAF COc1ccc(C(=O)Nc2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)c(OC)c1 207443742 DXBWNCLZUYDWJN-UHFFFAOYSA-N 430.482 4.105 0 1 IIAF N[C@H](CNc1nc(-c2ccncc2F)nc2c(-c3ccn[nH]3)csc12)Cc1ccccc1 223671120 LELDDIIZPNTQMC-HNNXBMFYSA-N 445.527 4.264 0 1 IIAF CC[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(C)=O)/C=C/[C@@H]1C 238749891 CUCKCWGKCPXBEA-CAQHTJARSA-N 436.589 4.113 0 1 IIAF CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1cccc(O)c1 253637120 DFBGQGLHDQXMIG-RAHIQWLESA-N 438.612 4.471 0 1 IIAF COc1ccccc1N1CCN(CCCNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](C)(C4)C2)C3)CC1 261121485 JOZXQHYKKHQVEP-STPMEKMUSA-N 439.644 4.320 0 1 IIAF COc1ccc(-c2cc(C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl)cnc2OC)cc1 261181032 WCWOQKGXXCKHRN-FQEVSTJZSA-N 440.883 4.365 0 1 IIAF Cc1cnc(Nc2cc(S(=O)(=O)c3ccccc3)cc(N[C@H]3CC[C@H](O)CC3)n2)s1 299837901 PNZYVKFWEGUVMT-WKILWMFISA-N 444.582 4.138 0 1 IIAF Cc1cc(C(=O)N2CCC3(CCN(C(=O)OCc4ccccc4)C3)CC2)cc2c[nH]nc12 473151552 QFGBIKWNMFNJFS-UHFFFAOYSA-N 432.524 4.136 0 1 IIAF CCOC(=O)Cc1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1 587154455 PDWSHPPBEOJIMT-UHFFFAOYSA-N 447.466 4.492 0 1 IIAF Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587511848 SNWOVXUYNRVTRN-HHHXNRCGSA-N 439.467 4.299 0 1 IIAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1Cc1ccccc1 587579289 DAVIYFWSIWLJRU-BWKNWUBXSA-N 427.460 4.217 0 1 IIAF CC1(C)CC(=O)C(c2c(-c3ccc(F)cc3)[nH]c3ccc(S(C)(=O)=O)cc23)C(=O)C1 587650389 KQPNVHFZSPBSCU-UHFFFAOYSA-N 427.497 4.419 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2nccn2C)(C(Cl)(Cl)Cl)N1 587678957 DMYRXUAEBLJAPS-CLAHSXSESA-N 441.559 4.470 0 1 IIAF CCOC(=O)[C@@]1(c2cccnc2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961781206 IXNLHQCJWUOWKU-RUZDIDTESA-N 437.540 4.040 0 1 IIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@]1(CCn3cccc3C1)N2C(=O)OC(C)(C)C 962713716 NKABYPKDFKLZKP-LOSJGSFVSA-N 440.515 4.120 0 1 IIAF C=CN1CCCC[C@@H]([C@]2(c3cccnc3)c3cccc(Br)c3CCN2C)C1=O 963281295 RCIPXPUTBDSIDH-OFNKIYASSA-N 440.385 4.348 0 1 IIAF COc1cc(N(CC2CC2)c2cccc3ccccc23)cnc1C(=O)[C@H]1C[C@H]1c1nn[nH]n1 1772598048 OKWBPOUDENMFAN-VQTJNVASSA-N 440.507 4.291 0 1 IIAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@H]2[C@H]1O 2356589085 SBOAWQIEPWARTC-NPGPFDGDSA-N 446.607 4.298 0 1 IIAF CNc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3 13451095 FVAAWDJZOLPJRV-UHFFFAOYSA-N 432.549 4.390 0 1 IIAF CC[C@H](C)[C@@H]1CCCc2c1nn(-c1ccc(F)cc1)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13833989 DAFUDGKDVLOKKI-YXAGLOMMSA-N 430.520 4.077 0 1 IIAF CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1Cl 26657899 JYXBWLGZJRRBHX-MRXNPFEDSA-N 449.743 4.152 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3cccc(Cl)c3)C2)n1C 49032018 LCSARSYDEHXRBQ-HRAATJIYSA-N 429.977 4.188 0 1 IIAF COc1cc2nc(NC[C@H]3CCCO3)nc(NCc3c(F)cccc3F)c2cc1OC 82129941 PNKHKCXBYHODTO-CYBMUJFWSA-N 430.455 4.128 0 1 IIAF CCC(CC)CNc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](CC1CCCCC1)N2 82208277 NYCLJOBBKRAESO-NRFANRHFSA-N 439.604 4.066 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccc(Cl)cc54)ccc31)[C@@H]1CC[C@@H](C2)N1 100633280 UQHNHXSRDXCQFA-YJBOKZPZSA-N 425.941 4.373 0 1 IIAF Cc1ccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2ccccc2C)cc1C 136423923 ZXDMHCBMVNVPKL-UHFFFAOYSA-N 432.553 4.314 0 1 IIAF OCCCCCOc1cc(-c2cncnc2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144838686 FCSCTQZEGQLCCB-JOCHJYFZSA-N 430.426 4.464 0 1 IIAF COc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]314 169365353 NBXXGHGXGUQPJP-CRSFMYOCSA-N 431.576 4.382 0 1 IIAF O=C(O)CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)N(Cc2ccccc2)C1=O 473148651 GPNWQQVVALECPW-HZHRSRAPSA-N 442.471 4.156 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Cl)cnc3[nH]2)C[C@H](C)O1 586969037 RZHFTQPLHAFKDR-STQMWFEESA-N 440.960 4.460 0 1 IIAF CCOC(=O)Cc1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1 586999050 SZAPWWVWIIWVJW-XQRVVYSFSA-N 429.270 4.330 0 1 IIAF Brc1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2n1 587018438 AWIBYBBTYWYSGP-UHFFFAOYSA-N 429.299 4.206 0 1 IIAF CN1CCN(c2ccc3nc(Cc4csc(NC(=O)Nc5ccccc5)n4)[nH]c3c2)CC1 587018923 CPOKAWZJTWOLTC-UHFFFAOYSA-N 447.568 4.006 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1 587039081 BYSLRUSFDAYEPQ-IRXDYDNUSA-N 446.370 4.448 0 1 IIAF COc1cc(OC)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc2c1 587171509 QUTIVACHPXSDAM-UHFFFAOYSA-N 427.457 4.187 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2c(Cl)c(Br)cnc2[nH]1)C[C@H]1CCCO1 587196834 XTNADNKNUGDIAR-SNVBAGLBSA-N 445.745 4.290 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(OCc3ccccc3)c3c1OCC(=O)N3)O2 587402263 WLOWKKYBIVPFIX-SANMLTNESA-N 444.487 4.368 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N(CC)CC)cc1)CC2=O 587483957 GXYYOPVWNLVVBZ-HSZRJFAPSA-N 431.554 4.256 0 1 IIAF O=C(c1cccc(Br)c1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540255 MBESMHWMXDLEKS-UTKZUKDTSA-N 425.234 4.368 0 1 IIAF COC(=O)c1cccc2c1c([C@@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)cn2C 587760382 YBSJJZQWGODSIW-BIBXISHDSA-N 431.305 4.490 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)/C=C1/NC(=O)c2c(sc(C)c2C)N1 587872513 MAXYCFPWKRCZSF-YBEGLDIGSA-N 426.473 4.103 0 1 IIAF CN1CCN(c2ccc(-n3c(O)cc(-c4cccc(F)c4)c3O)cc2Br)CC1 587937941 XHOXESJXUBWJEM-UHFFFAOYSA-N 446.320 4.209 0 1 IIAF COc1ccc2c(c1OC)[C@@H](C1(c3cccc(Br)c3)COC1)N(C)[C@@H](C)C2 962626743 MZORBPSTRNKBIE-QKKBWIMNSA-N 432.358 4.352 0 1 IIAF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962644492 YFQJVSYFINPXOM-JWFGRAFASA-N 439.552 4.043 0 1 IIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](Cc2sccc2Br)(c2ccco2)N1 962903196 WBVLDFOUHZUCBJ-KXBFYZLASA-N 436.302 4.328 0 1 IIAF O=C(Nc1nc(CN2CCC(C(=O)NC3CCCC3)CC2)cs1)c1ccc(Cl)cc1 1772587571 ZOCNOANNJGKZQR-UHFFFAOYSA-N 447.004 4.320 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 1857561404 OYMAWUICDLHQMR-VIZSFHNOSA-N 440.436 4.304 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccc3c(=O)cc(-c4ccccc4)oc3c2)cc1OC 1911579382 ZSPVXWNTFBEWSR-UHFFFAOYSA-N 437.473 4.278 0 1 IIAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc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c1ccc2nc3n(c(=O)c2c1)-c1ccc(Cl)cc1C(=O)N[C@H]3Cc1ccccc1 61948318 GNBDDYTVUFSVHH-FQEVSTJZSA-N 431.879 4.075 0 3 IIAF CCCCc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12 2125377 FDQZIAJMTCXURQ-UHFFFAOYSA-N 449.931 4.175 0 1 IIAF biogenic CC[C@H](C)NC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1 9936396 ZTSLQEXDPNWZOK-JQOQJDEVSA-N 442.581 4.251 0 1 IIAF Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N32)cc1 15953806 FQSIPBLHTALEJB-ZEQKJWHPSA-N 427.548 4.494 0 1 IIAF biogenic COc1cc2c(cc1OC)C(C)(C)CO[C@H]2CCN1CCN(c2ccccc2OC)CC1 27903220 RSJLMCWHTWJLBQ-QFIPXVFZSA-N 440.584 4.274 0 1 IIAF O=C(c1nc2ccccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCc1ccccc1 29126066 FEIITHZTAHBKBV-VXKWHMMOSA-N 431.536 4.099 0 1 IIAF O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(OC(F)(F)F)c1 36160102 SWEULPXWCJTJIE-ZWKOTPCHSA-N 445.478 4.295 0 1 IIAF CCSCCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@H]1c1coc2ccccc2c1=O 37867819 OGIQWCXEXQOGBR-FCHUYYIVSA-N 439.533 4.271 0 1 IIAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc21)c1ccc(C(F)(F)F)cc1 43527564 TYLNWEHQWYXACE-KCZVDYSFSA-N 443.513 4.208 0 1 IIAF biogenic CC(C)c1ccc(OC[C@H](O)CN(C)[C@@H](C)[C@H](O)c2ccccc2)c(Br)c1 45190955 KQTNLKHMCPUTIC-NBCNXNJRSA-N 436.390 4.366 0 1 IIAF Clc1cccc(CNc2nc(NCCc3c[nH]cn3)nc(NC3CCCCC3)n2)c1 45194531 PEIMZXHQRBAEQQ-UHFFFAOYSA-N 426.956 4.259 0 1 IIAF COCCCNc1ncc(C(=O)NCc2ccccc2Cl)c(-c2ccccc2F)n1 82152253 XAIXDCLBEGJXHM-UHFFFAOYSA-N 428.895 4.315 0 1 IIAF CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@H](c2ccc(F)cc2)N=C(c2ccccn2)N1 100085522 QORFEDROBOQXGA-QFIPXVFZSA-N 426.455 4.101 0 1 IIAF OC[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(Cc3ccncc3)CCCCN12 100128863 ZZTBDMISBSTVSE-PFBJBMPXSA-N 431.555 4.312 0 1 IIAF C[C@@H]1CN[C@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@@]2(O)C1 119380903 ZHFCFFSSVSIEIR-FAMSPSACSA-N 431.661 4.338 0 1 IIAF endogenous,in-man COc1cccc2c1O[C@H](c1ccc(OCCCN3CCC[C@@H]3C)cc1)[C@@H](C)S2(=O)=O 169299058 FWYZZPBECMKUCM-IXFSTUDKSA-N 445.581 4.244 0 1 IIAF CCN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2s1 201732328 PUHNCOFJXJNUIS-GOSISDBHSA-N 427.551 4.096 0 1 IIAF Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)nc1 299819342 BKBQRCSNNQLCDJ-UHFFFAOYSA-N 443.551 4.037 0 1 IIAF COc1cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1OC 586961410 RAKXYBPBOVRWSO-BEVDRBHNSA-N 441.553 4.275 0 1 IIAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2ncc(C(F)(F)F)cc2[nH]1 587000195 NHQDCYIMLDVNDT-UHFFFAOYSA-N 426.148 4.218 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(F)c(F)c4[nH]3)ccc2s1 587035109 OFEDBJWIEPKZEW-UHFFFAOYSA-N 445.447 4.388 0 1 IIAF Fc1cc2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2cc1Br 587112764 NEBLFGLOCMRZNA-UHFFFAOYSA-N 441.186 4.185 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2c(N)ccnc2[nH]1 587142364 WZAKMYXPRJZFEU-LRDDRELGSA-N 447.898 4.462 0 1 IIAF O=C1CCc2cc3nc(-c4sccc4S(=O)(=O)Nc4ccc(F)cc4)[nH]c3cc2N1 587167042 FZLQQYCNFMNGKG-UHFFFAOYSA-N 442.497 4.116 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3cc(F)cc(Br)c3[nH]2)CCC(O)CC1 587237227 MZCYFXCTLAVDMK-UHFFFAOYSA-N 428.302 4.119 0 1 IIAF COC(=O)C[C@@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355205 WVBIUSISXQNMOC-ZCYQVOJMSA-N 436.435 4.357 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=NN(Cc3ccccc3C(=O)O)c3ccccc31)O2 587393663 JZGUPEWTVWINRJ-VWLOTQADSA-N 427.460 4.142 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587598653 XSXDDTCQRXYQLA-JLCUDIMXSA-N 425.481 4.370 0 1 IIAF COc1ccccc1CNC(=O)C[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755420 OEQVPMROYRRTDH-ZSEKCTLFSA-N 435.337 4.053 0 1 IIAF COc1ccc2c(c1OC)[C@@](c1ccc(F)cc1)(C1CCN(C(C)=O)CC1)N(C)[C@H](C)C2 962632059 OLZQIKGRSFNZPQ-WGDIFIGCSA-N 440.559 4.221 0 1 IIAF CC(=O)c1ccc2c(c1)[C@@H](c1cccc(O)c1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962635015 NRVWSWKGEOGKHY-PZJWPPBQSA-N 425.481 4.239 0 1 IIAF COc1c(Cl)ccc([C@@]2(C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1F 962647146 YBKPMMJHRDDORZ-KPZWWZAWSA-N 433.785 4.249 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H]1[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963699 ZZODUIPMANDMHH-ZWKOTPCHSA-N 426.479 4.407 0 1 IIAF Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(Cl)cc4)CC3)cc2F)n1 1772590471 LFZLCCMRBLGQTN-UHFFFAOYSA-N 441.850 4.001 0 1 IIAF O=C(/C=C/c1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27989422 PGFAXHIRKZWFBW-NIAUNUSRSA-N 444.966 4.176 0 1 IIAF O=C1c2ccccc2C(=O)N1CCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 28228314 JIUOODMCXOGQAA-UHFFFAOYSA-N 443.334 4.106 0 1 IIAF O=C(O)c1cn(CCO)c2cc(Cl)c(Cc3cccc(Cl)c3Cl)cc2c1=O 33818005 VACAAOPFMOFFDX-UHFFFAOYSA-N 426.683 4.243 0 1 IIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4[nH]c5ccccc5c4F)CC3)c2c1 45322381 JNNZFLPGPNWQJO-VWLOTQADSA-N 448.542 4.151 0 1 IIAF CCN(CC)c1ccc(C2=NN(C(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)cc1 64373430 ZEQZWVXJKZPDND-OAQYLSRUSA-N 425.529 4.256 0 1 IIAF O=C(NCc1cccc(Cn2cccc2C(=O)O)c1)Nc1ccc(OC(F)(F)F)cc1 95575859 CAHGSGLGXVWQAT-UHFFFAOYSA-N 433.386 4.455 0 1 IIAF C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)[C@H](C)CC 100829851 OQNKRWQPITVLBZ-QWARBAGISA-N 428.481 4.472 0 1 IIAF endogenous,in-man CC(C)(C)OC(=O)NC[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 143034185 IASJPJJIRUPGQA-OAQYLSRUSA-N 446.507 4.214 0 1 IIAF Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)cnc12 148942429 SADZGULVBNJDKE-UHFFFAOYSA-N 434.308 4.436 0 1 IIAF CNC(=O)c1c(-c2ccccc2F)oc2cc3c(cc12)[C@H](C)CCCN3S(C)(=O)=O 149627839 JKLPHPCKJDZWGX-CYBMUJFWSA-N 430.501 4.262 0 1 IIAF Cc1cnc(Nc2cccc(O)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693425 IEPDIUMESWVCJC-OAQYLSRUSA-N 443.507 4.001 0 1 IIAF CCCOC(=O)[C@H]1[C@@H](C(=O)OCC[Si](C)(C)C)[C@H]2CC(=O)[C@H]1c1cc(OCC)ccc12 197962768 TXCRINULVTWJNQ-WSWWRLHASA-N 446.616 4.306 0 1 IIAF COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1C[C@H](O)c1ccc(O)cc1 238784304 GBWOLBHEFMTUEP-QHCPKHFHSA-N 445.471 4.459 0 1 IIAF CCOC(=O)[C@@H]1CCCN([C@@H](CCN2CCOCC2)c2ccc(Cl)c(Cl)c2)C1 299824811 XIYLELDHKGRFPU-XLIONFOSSA-N 429.388 4.032 0 1 IIAF Cc1cccc(N2CCN(c3ccc4nc(O)c(Cc5ccc(F)cc5)nc4n3)C[C@H]2C)c1 299882855 QKOMKBSOIBIHJX-GOSISDBHSA-N 443.526 4.484 0 1 IIAF O=C1C[C@@H](Cc2nc3ccnc(Br)c3[nH]2)c2c(Br)cccc2O1 587003504 LEMMLJKXZQUTIZ-MRVPVSSYSA-N 437.091 4.118 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CCS(=O)(=O)c3c(F)cccc32)[C@@H]1c1ccc(F)cc1 587332731 JSVPNFMLOCHTHT-OFNKIYASSA-N 442.439 4.102 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)cc(Br)c1O)[C@@H](C2)C3=O 587414895 YGTJNXIRDVHVBV-DYZYQPBXSA-N 440.087 4.415 0 1 IIAF Cn1ccnc1COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587577324 NBJFYZREVDIJEA-WIOPSUGQSA-N 428.444 4.408 0 1 IIAF C[C@@H](CN1CCCCCC1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655923 DODPMPXUFPJDPP-INIZCTEOSA-N 425.479 4.494 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587766180 MHDSQUABTLQMIF-ZSEKCTLFSA-N 433.369 4.475 0 1 IIAF C[C@@H]1C[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)[C@H](C)CN1C(=O)OC(C)(C)C 962732200 YBTAFPHNNOHROT-YQMRLJPGSA-N 426.479 4.193 0 1 IIAF Nc1cccc(Cl)c1[C@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974824 WZEDAZNGFPXNEK-BDJLRTHQSA-N 441.183 4.259 0 1 IIAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@]12NCCc1ccc(O)cc12 963353343 QYWXJUWVPZCYCJ-FZBZCGEPSA-N 427.500 4.080 0 1 IIAF CN1CCc2cn(C)nc2[C@@]12CCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 963953566 BDEZKOKFKICWCE-MHZLTWQESA-N 442.563 4.148 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(C2CC2)CC1 1772576197 VAUVOXYVYWZDJU-UHFFFAOYSA-N 442.441 4.361 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NC[C@@H]1CCOC1)CC3 1772579965 ZNKMHMLBNMJKGE-FXAWDEMLSA-N 445.588 4.143 0 1 IIAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3F)[C@@H](CCc3ccccc3)C2)cc1 1857617464 HJGHRXIUTAZIGQ-QHCPKHFHSA-N 446.522 4.320 0 1 IIAF O=C(c1ccncc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(C=Cc2ccc(Cl)cc2)c1=O 2356308555 CJFXILUVIIWZAT-NQIIRXRSSA-N 431.923 4.327 0 1 IIAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4207120 PTQBPXNXFFXWON-MHXAIHSWSA-N 442.943 4.250 0 1 IIAF CC[C@@H](C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O 13738178 BPLRTQBUAKRGNY-LLVKDONJSA-N 442.320 4.466 0 1 IIAF COC(=O)c1ccc(CN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@@H]3C2=O)cc1 26574435 KPHBKZYONHHTQY-PMACEKPBSA-N 436.508 4.043 0 1 IIAF CC[C@@H](/C=C/C(=O)OCCN(C)C)[C@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 26834832 IJRWRMFNPYXLPH-WEYMKNGBSA-N 433.633 4.236 0 1 IIAF CC(C)[C@@H](O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44431105 PNJDDNGAXOYFJN-JMNWVQTPSA-N 434.661 4.157 0 1 IIAF COc1ccc2c(c1)S(=O)(=O)N=C(N1CCC[C@@H]1c1ccc(Cl)c(Cl)c1)N2C 45229142 XKEXNRKKHNXROD-MRXNPFEDSA-N 440.352 4.334 0 1 IIAF Cc1ccc(CNc2ncnc3c2nc(-c2cccnc2)n3CCN2CCCCC2)cc1 82179192 CBAZPYVHSNGHFW-UHFFFAOYSA-N 427.556 4.295 0 1 IIAF CC(C)c1nc2c(NCc3cccc(Cl)c3)ncnc2n1CCCN1CCCC1=O 82181351 YCGHEONXFXSPBX-UHFFFAOYSA-N 426.952 4.228 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 82199908 NHOKWYCIZYZDHK-HVRMBUOZSA-N 441.399 4.405 0 1 IIAF COc1ccc2c(cc3c([n+]2C)-c2cc4c(cc2CC3)OCO4)c1OCCCN1CCCC1 84728675 UDFYLGGAXNQXSK-UHFFFAOYSA-N 447.555 4.032 0 1 IIAF COc1ccc(Cn2cc(C(=O)NCc3ccccc3)c(=O)c3c(F)ccc(F)c32)cc1 96906846 CWBYSOQRJMYNON-UHFFFAOYSA-N 434.442 4.267 0 1 IIAF Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@H](C2)N(CC2CC2)CC[C@@]341 102193678 NYZTYOCWQZDJNH-BBZHWSBISA-N 443.587 4.469 0 1 IIAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(F)cc1 139050617 AJMSIWSRSYBSGB-QFIPXVFZSA-N 445.498 4.400 0 1 IIAF COCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc2c(c1)cc(C)n2C 169695907 RVTIOLYHVOWRLI-GOTSBHOMSA-N 432.520 4.131 0 1 IIAF O=C(NCc1ccccc1)C1=CC[C@@]23CCN(CC4CC4)C[C@]2(C1)Cc1ccc(O)cc13 169727653 GSIVVMWCXIZWND-IZLXSDGUSA-N 428.576 4.325 0 1 IIAF CCN(CCO)[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 202713629 FYLRNCWEWDPTCZ-JOCHJYFZSA-N 432.524 4.364 0 1 IIAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCCc3ccccc3)cc2F)cn1 212179316 HHGGLZASWHXCIU-UHFFFAOYSA-N 448.523 4.053 0 1 IIAF Cc1ccc(NC(=O)c2nccnc2C(=O)Nc2ccc(F)cc2)c(-c2ccncc2)c1 299826886 OHOMRKVQIARKMD-UHFFFAOYSA-N 427.439 4.491 0 1 IIAF O=C(Nc1ccc(OCCN2CCOCC2)c(F)c1)c1cccc(-c2cccc(O)c2)c1 299859082 VVOJBOFLFCFASR-UHFFFAOYSA-N 436.483 4.162 0 1 IIAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=N[C@H]1CC[C@H](N)CC1 473164950 GCYKUDIQQLYCKN-HDJSIYSDSA-N 428.895 4.101 0 1 IIAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(Br)cc(Cl)c3[nH]2)cc1 586941796 WQWXMFMPBBMOFM-VOTSOKGWSA-N 440.750 4.378 0 1 IIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(Cl)ncc3[nH]2)ccc1Cl 586964164 XBQAYDGSKVCJLZ-UHFFFAOYSA-N 433.324 4.396 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3ccc(F)c(Br)c3[nH]2)CCC(O)CC1 587237569 UIJBQMZDADJZAN-UHFFFAOYSA-N 428.302 4.119 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1cc(/C=C/C(=O)O)n(C)c1)[C@@H](C2)C3=O 587432629 XRXKPCCXSPSTKZ-ADCAHASBSA-N 429.472 4.131 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2ccc(Br)cc2)N1 587678293 JBHHMDMHADIVEK-VVVCHXIZSA-N 443.110 4.213 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(F)cccc2N2CCOCC2)N1 587718274 IGAVDWGBHNLZPZ-YEJXKQKISA-N 437.328 4.362 0 1 IIAF CCn1ncc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587720386 NFVIOSALHXFYSW-APBUJDDRSA-N 444.295 4.115 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2F)N1 587737442 FJQKFLMCXQYZRL-RWTORFTKSA-N 431.321 4.297 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCn3ccnc3)c2)N1 587751845 BDRRNZKOKPQWLD-SPLOXXLWSA-N 430.321 4.487 0 1 IIAF CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2N1CC(=O)O 587764773 BFARCXJPJXLWAJ-XUSGNXJCSA-N 431.305 4.174 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)[C@H]2C(=O)C1CC1 587824796 YRMZMOVOSSYWFX-ZRRIENIHSA-N 428.301 4.158 0 1 IIAF C[C@H]1CCc2cc(C(=O)N(C)c3cccc(F)c3)ccc2N1C(=O)c1ccc(O)cc1O 653663547 SWUFKVPRVHWIRW-HNNXBMFYSA-N 434.467 4.495 0 1 IIAF COc1cccc(COc2cc(/C=C/C(=O)O)cc(C(=O)NCCc3ccccc3)c2)c1 1857543819 SXQPGHOZPORZDS-ZHACJKMWSA-N 431.488 4.345 0 1 IIAF NCCNc1ccc(N2C(=O)CN(C3CCCCC3)C(=O)c3ccc(Cl)cc32)cc1 1857552193 MQBMWNMCQIYUGF-UHFFFAOYSA-N 426.948 4.164 0 1 IIAF CCCCCC(=O)N1CC[C@](C)(O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1cccs1 2356288307 ALGLOXFMXAVQTC-XJUOHMSHSA-N 432.561 4.291 0 1 IIAF COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccc(OC)cc1 8829167 UTAZLDSNVLGEPF-UHFFFAOYSA-N 443.887 4.306 0 3 IIAF COc1ccc([C@@H]2CN3C(=O)CN(C4CCCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2129238 BZUCWLFGQYAQAP-KDYSTLNUSA-N 443.547 4.151 0 1 IIAF biogenic CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOc2ccccc2)c1 4051718 OXIFOWSTVURSQY-ZCYQVOJMSA-N 430.504 4.372 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296424 KIASOBAULKWKJP-UOXRKKOCSA-N 438.330 4.291 0 1 IIAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCC3)CC(=O)N12 15954949 INHSXHCUPIJEBK-GJZUVCINSA-N 443.547 4.194 0 1 IIAF biogenic NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCC(c2nsc3cc(F)ccc23)CC1 26499419 QIPYUWJXXSEQGT-NRFANRHFSA-N 439.556 4.418 0 1 IIAF Cc1cc(NC(=O)NC(=O)c2ccccc2)ccc1Oc1ncc(Br)cn1 28571479 DFPRFBOHQWMTKR-UHFFFAOYSA-N 427.258 4.302 0 1 IIAF CCN(CC)c1nc(NCCNC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2n1 40802134 HXNIAGDSZAJJAX-UHFFFAOYSA-N 431.462 4.337 0 1 IIAF C[C@@H](SC1=NS(=O)(=O)c2cc(I)ccc2N1)c1ccccc1 95583779 VRZUHMRWCOJCFX-SNVBAGLBSA-N 444.319 4.256 0 1 IIAF COc1cccc(C(=O)Nc2nc3ccc4nc(NCCN(C)C)sc4c3s2)c1 96929304 FRWFLKRVPIXHNA-UHFFFAOYSA-N 427.555 4.140 0 1 IIAF CC1(C)CC(=O)[C@@H]2C(=Nc3[nH]n(-c4ccccc4)c(=O)c3[C@H]2c2ccc3c(c2)OCO3)C1 169691059 CUKGVXMIIDWBAD-SFTDATJTSA-N 429.476 4.118 0 1 IIAF O=C(NCCCCc1ccccc1)Nc1ccc2ncc(-c3cccc(CO)c3)nc2n1 169704102 FNRZJZHDLZAOOT-UHFFFAOYSA-N 427.508 4.329 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N3CC[C@H](N)C3)no2)cc1C#N 198845860 AHJFTYAPMAQGIJ-AVRDEDQJSA-N 429.524 4.083 0 1 IIAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COCN[C@H]5CC[C@@]45C[C@@]35CC[C@]12C)N(C)C 255260263 PYUKAYSOPGHAEP-OLGYUSHWSA-N 430.677 4.272 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 299875291 CSMVIZPUYFHVDY-UDLBGRINSA-N 447.553 4.338 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299878815 JTVTVNRCIMBDLK-NMVJMZGASA-N 430.504 4.027 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)ncc2[nH]1 586939486 UWMBTCPSDPMEMF-OAHLLOKOSA-N 443.754 4.049 0 1 IIAF Cc1ccc2c3c(cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)nc13)-c1ccccc1C2=O 586995606 IYGHKHGNELUADT-IBGZPJMESA-N 432.476 4.275 0 1 IIAF O=C1C[C@@H](Cc2nc3cc4c(cc3[nH]2)OCCCO4)c2c(Br)cccc2O1 587002335 DEANIPRDDSIJBH-LLVKDONJSA-N 429.270 4.122 0 1 IIAF O=C(Nc1nc(Cc2nc3ccc(Br)cc3[nH]2)cs1)c1cccc(O)c1 587019164 GRMZALNUZFWVKT-UHFFFAOYSA-N 429.299 4.331 0 1 IIAF CN(C)C(=O)c1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1 587183058 QVCVJLSSJWMIMQ-UHFFFAOYSA-N 425.657 4.190 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3c(Br)cnc(Cl)c3[nH]2)CCC(=O)CC1 587234881 ANPSUPUEDGLZSV-UHFFFAOYSA-N 443.729 4.237 0 1 IIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc1Br 587544854 LARSKXKUCJLRLK-LPHOPBHVSA-N 428.238 4.261 0 1 IIAF COc1ccc(Br)nc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587679904 HPQPTNSYIZUNFQ-AYVTZFPOSA-N 430.115 4.378 0 1 IIAF CCOC(=O)COc1cccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587796996 UYBOELOXWZFSMT-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF COC(=O)/C=C\[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587806714 ILPGOPOIZWANNX-RCSWCDTISA-N 434.305 4.104 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3CCOCC3)s2)N1 587850568 ZWKMVKSQYAOIAH-BLVKFPJESA-N 425.367 4.284 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(C)nc2c1c(C)nn2C 587862931 LXFDSDNUYWSUAY-UHFFFAOYSA-N 429.402 4.165 0 1 IIAF CCN(c1ccc(-c2csc(CCN(C)C(=O)OC(C)(C)C)n2)cc1)S(C)(=O)=O 587923566 XDPYWEYYTSGSJS-UHFFFAOYSA-N 439.603 4.005 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2nc(Cc3ccccc3)[nH]c2Cl)N1 962995889 PIJDBNDLFOVNEI-DYVFJYSZSA-N 438.261 4.274 0 1 IIAF O=C(NN1C(=O)c2ccccc2C1=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1 1911581871 LKXVJUCPDLMWJR-UHFFFAOYSA-N 432.439 4.324 0 1 IIAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4051087 CCQCTRIJYPUPBC-UKILVPOCSA-N 430.504 4.372 0 1 IIAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296465 ZLPGTNRTJXDVKJ-MJGOQNOKSA-N 425.287 4.377 0 1 IIAF CS(=O)(=O)Nc1cccc([C@]23CCC[C@H](C2)N(CCCC2(O)CCCCC2)CC3)c1 13977988 VWCPRVNVISOSDS-PKTZIBPZSA-N 434.646 4.420 0 1 IIAF Cc1ccc(-c2nc(CCC(=O)c3ccc(C[C@H]4SC(=O)NC4=O)s3)co2)cc1 29489958 ZNFOAFSPJNWALU-GOSISDBHSA-N 426.519 4.421 0 1 IIAF CO[C@H]1C[C@]2(OC)O[C@@H](OC)[C@@H]3[C@H](OC(C)=O)C[C@@H](/C(C)=C\CC=C(C)C)[C@H]3[C@@H]2[C@@H]1C 39165268 SUYNLZSLCUSGJA-GBZCCZOMSA-N 436.589 4.489 0 1 IIAF O=C(OC[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1ccccc1)N1CCCC1 45339850 KPZUWVSPYHLSFM-HSZRJFAPSA-N 431.536 4.459 0 1 IIAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12 68245532 CQPNJQRTSADQCI-UHFFFAOYSA-N 425.492 4.213 0 1 IIAF in-vitro C[C@@]1([C@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(F)c(Cl)c2)C1=O 72177667 TXXCSMRCEMUUOZ-PBHICJAKSA-N 444.709 4.382 0 1 IIAF Clc1ccc(OCc2noc(C[C@@H]3CCN(CCOCc4ccccc4)C3)n2)cc1 84740335 AYUAXSWLGLROIF-IBGZPJMESA-N 427.932 4.383 0 1 IIAF C[n+]1cc(-c2cc(C(=O)NCCO)cc(-c3ccc(C(C)(C)C)cc3)c2)nc2ccccc21 96915139 LXOGZXSJHCKDLT-UHFFFAOYSA-O 440.567 4.413 0 1 IIAF C[C@@](O)(c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1)c1cccc(F)c1 100618824 IPSYNTRWMRZMDF-VFRFXQOFSA-N 432.499 4.002 0 1 IIAF CO[C@@]12C=C[C@@]34C[C@@]1(C)C(c1ccccc1)=N[C@H]2[C@@]31CCN(C)[C@@H]4Cc2ccc(O)cc21 100860465 DIWFHEYPDQRWTR-YHJRQDGVSA-N 426.560 4.113 0 1 IIAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@H]2c2ccc(Cl)cc2)c1 103185138 FQFDMUPTSYXIMH-KRWDZBQOSA-N 441.734 4.030 0 1 IIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@H]2CCN(c3ccc(F)c(C(F)(F)F)n3)C2)cc1 169709259 XOYFHQQHUBUNAZ-BBRMVZONSA-N 440.441 4.229 0 1 IIAF NC(=O)NCCCCN(Cc1nccc2c1[nH]c1ccccc12)[C@H]1CCCc2cccnc21 208464703 WBDGHEPKFFQNTB-QHCPKHFHSA-N 442.567 4.439 0 1 IIAF CC(C)(SCC(=O)O)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586958925 IIFRDHUIVJCJGV-UHFFFAOYSA-N 439.946 4.070 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(Cl)ccnc3[nH]2)C[C@@H](C)O1 586967824 GRRMREGMEIJLRC-BETUJISGSA-N 440.960 4.460 0 1 IIAF Brc1ccnc2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc12 587018752 NPINXIOEYAHVGK-UHFFFAOYSA-N 429.299 4.206 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@H]2CCCC[C@H]21 587028738 ZUMBKUVXOLEMMV-YUELXQCFSA-N 435.475 4.460 0 1 IIAF CCN1C(=O)C[C@@H](c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)[C@@H]1c1ccccc1Cl 587061011 HIEMYJXOBJDJAT-VLIAUNLRSA-N 427.888 4.089 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2CC3(C[C@H]2C1)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 587594681 NOPITBIGLKPGCO-FTRWYGJKSA-N 437.492 4.370 0 1 IIAF C[C@@]1(c2cc3c(s2)SCC(=O)N3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619448 SMIBLJOKHHXAAR-UWJYYQICSA-N 425.487 4.375 0 1 IIAF CCn1ncc(Br)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587675613 ALPIOBHVQMNBBT-XXFAHNHDSA-N 431.147 4.365 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(Br)cccc12 587684874 QGUZTRABTWYPPA-RBHXEPJQSA-N 440.110 4.081 0 1 IIAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587774486 OEYQPIYFFYHPMF-JLCFBVMHSA-N 449.364 4.053 0 1 IIAF COc1cc(/C=C/C(=O)NCCCCCCN(C)Cc2ccccc2OC)ccc1O 653715441 FEQUCJVUDIQYIZ-FYWRMAATSA-N 426.557 4.231 0 1 IIAF CC[C@]1(c2cccc(C(=O)O)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180116 GECSWXOIAGDXMW-QFBILLFUSA-N 427.806 4.310 0 1 IIAF C[C@]1(CC2CCOCC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963448461 ONVCVDOAJJAOKR-NVQXNPDNSA-N 432.520 4.352 0 1 IIAF Cc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Oc2cc[nH]c3nccc2-3)cc1 1772638574 UVSFRKXOKUPOTQ-UHFFFAOYSA-N 437.459 4.413 0 1 IIAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)[C@@H](O)C3)O2 2356486501 VLHJRSJTZRNAKR-UNMCSNQZSA-N 440.492 4.093 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@@H]2C 2356619723 RQPAECNWOARMKD-NFXUOIEBSA-N 429.645 4.258 0 1 IIAF COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@H]3CCCO3)[nH]n2)cc1OC 61902339 JSQBAVSAEARINM-MRXNPFEDSA-N 441.459 4.043 0 3 IIAF O=C1CCC[C@H]2[C@@H]3[C@@H](CCN13)C[C@@H](N1CCN(c3ccccc3)CC1)[C@@H]2Cc1ccccc1 61958553 ZHTJQGAUYGRBGT-CGQQKGGWSA-N 443.635 4.457 0 3 IIAF CCCCCCC1=NO[C@H](c2ccoc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216423 JYQSZIIFDOENEM-YSIASYRMSA-N 433.549 4.419 0 1 IIAF O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1c(F)cccc1F 12571077 GXSWSXFPBMDFLS-ORMMXULVSA-N 428.273 4.180 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1CC[C@H]2C[C@H]3OC(=O)C(C)=C3[C@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]1C 13486235 GNUFDZISEWLEOG-ZWZCSOCSSA-N 430.541 4.440 0 1 IIAF in-man CCn1c(=O)n(CC)c2cc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)ccc21 14958601 ALSLBGMJJSQHNV-UHFFFAOYSA-N 433.531 4.437 0 1 IIAF Cc1cc(NC(=O)[C@H]2CCOC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1 29042624 NUEXZINQCYNFAO-SFHVURJKSA-N 425.916 4.447 0 1 IIAF O=C(O)Cn1cc([C@H]2c3ccccc3S(=O)(=O)N2Cc2ccccc2)c2ccccc21 49110578 QXORAEIGNFTMHP-XMMPIXPASA-N 432.501 4.020 0 1 IIAF O=C(NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1)c1ccccc1 72101225 ZDVGIQGQRISNQW-QFIPXVFZSA-N 440.469 4.479 0 1 IIAF CCCCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)NC2=O)cc1CC 73165208 TTXMTWQCEVUMIA-HXUWFJFHSA-N 445.541 4.053 0 1 IIAF CCCS(=O)(=O)N1CC(c2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H](N)CC3)C1 88261130 DPMPBUSBSLJNJI-XZOQPEGZSA-N 433.017 4.079 0 1 IIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95708305 NIUKXYPSENZWPA-WZOHSFFVSA-N 449.595 4.001 0 1 IIAF O=C(SCCCc1ccccc1)[C@@H]1[C@H]2CC[C@@H](C2)N1S(=O)(=O)Cc1ccccc1 100971834 UCFLXLDQPRASBY-FKBYEOEOSA-N 429.607 4.262 0 1 IIAF COc1ccc(OC)c(-c2[nH]c(C(=O)NC[C@@H]3CCCO3)cc3c4ccccc4nc2-3)c1 102594087 CXAAMKKGUZWBKP-INIZCTEOSA-N 431.492 4.261 0 1 IIAF CCC[S@](=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 118745389 PBBOCVXMVCNWAE-JGCGQSQUSA-N 444.560 4.473 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12NC[C@H](C)C[C@@H]2O 135610681 HZPCRABPAIYDCJ-UTYDWDMVSA-N 429.645 4.258 0 1 IIAF CO[C@@]12C[C@H]3CC[C@@H]([C@H](C)c4ccc5c(c41)C[C@H]1[C@H]5CC(=O)[C@H]4C[C@@H](O)CC[C@@]41C)N2C3 143777108 XDTIRYDPOHJNEC-YMXPUNOVSA-N 435.608 4.483 0 1 IIAF CCOC(=O)c1c(NC(=O)/C(=N/Nc2ccc(Cl)cc2)C(C)=O)sc2c1CCCC2 205239978 SQLCGSSJRIILJX-XIEYBQDHSA-N 447.944 4.453 0 1 IIAF COc1cccc2c1CCN(C[C@@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)C2 219761287 HYGOFDKARDMNLU-JOCHJYFZSA-N 443.547 4.047 0 1 IIAF CN1CC[C@@H](Nc2nc(-c3ccnc(NC(=O)c4cccs4)c3)nc3ccsc23)C1 223663888 WBMQPMNJVTUYLP-CQSZACIVSA-N 436.566 4.183 0 1 IIAF Oc1ncnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)cc5)CC4)cn3)nccc12 263620742 MIHKHZZRKYZHJU-UHFFFAOYSA-N 448.958 4.067 0 1 IIAF in-vitro Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1 586878674 CXPNCTLRRXWQNN-UHFFFAOYSA-N 435.505 4.154 0 1 IIAF CC[C@]1(C)C[C@H]1c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586893459 XZMOBNGIGMBJII-HFZDXXHNSA-N 431.584 4.466 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(Cl)cnc2[nH]1 586956251 BVWKPYYKWNTVAU-UHFFFAOYSA-N 440.912 4.038 0 1 IIAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(Cl)c(Cl)nc2[nH]1 586979755 KQCYEECLAMAJJQ-UHFFFAOYSA-N 431.073 4.427 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)nc2c1 587113664 RSOHQYZQZFBZFB-LJQANCHMSA-N 439.821 4.421 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cccc(I)c3[nH]2)C(F)(F)C1 587133163 YYGDPBMMKAFSHL-VIFPVBQESA-N 449.239 4.137 0 1 IIAF CC(C)c1ccc([C@@H]2[C@H](c3cc4c5c(cccc5n3)CC4)C(=O)C(=O)N2CCC(=O)O)cc1 587212189 LTNROAWJGNIKPN-LOSJGSFVSA-N 442.515 4.168 0 1 IIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(OC(C)C)c(Br)cc2[nH]1 587229435 ATEGLRGUEKWPEZ-UONOGXRCSA-N 438.366 4.149 0 1 IIAF Cn1cc([C@@]2(c3ccccc3O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1 587338464 CMZAZASGAHWTGY-NOZRDPDXSA-N 430.435 4.273 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc4c(c1)OCCO4)(c1c(F)cccc1F)[C@@H](C2)C3=O 587423364 IONKSDUAUAAFCB-LMKMVOKYSA-N 436.410 4.436 0 1 IIAF COc1ccc([C@@H](O)[C@@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587440884 DEANXTVDHJBECS-QGDZQMKYSA-N 432.472 4.089 0 1 IIAF COc1ccc(C(=O)Oc2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)cc1 587444946 XNJCUQDBDNRQLO-CLOONOSVSA-N 446.455 4.420 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)OCC)CC2=O 587474229 FRCVLBDPJYFMNG-GBXCKJPGSA-N 447.528 4.011 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1C[C@H]2COC[C@@H](C1)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587507133 ARBIQQGNTSKCDT-GSKCCGFESA-N 427.541 4.219 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)cc(C(=O)O)n2C)N1 587681272 RWCPGTRGYJKHSL-UOWDBTKRSA-N 446.114 4.011 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587841171 QFBBZROSXHRQQP-BUXKBTBVSA-N 441.366 4.148 0 1 IIAF CC[C@]1(c2ccc(C3OCCO3)s2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962675799 WYCFRIFZPKUTSI-RPWUZVMVSA-N 438.549 4.094 0 1 IIAF COc1cc(OC)cc([C@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962898870 GDQIRADRJDYIBF-URXFXBBRSA-N 441.886 4.387 0 1 IIAF CC(C)[C@H](NC(=O)c1cscn1)c1nc(C(=O)NC2CCC(F)(F)CC2)cs1 1772594211 OJOPMEDWRAIKOU-AWEZNQCLSA-N 428.530 4.034 0 1 IIAF CCC(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1 1857634162 YEOFKDOQMIILQR-UHFFFAOYSA-N 436.946 4.316 0 1 IIAF O=C(Cc1ccccc1)N1N=C(c2cccc(OC(F)(F)F)c2)C[C@@]1(O)C(F)(F)F 1857636905 FCXXRJDOZWJOIR-QGZVFWFLSA-N 432.320 4.015 0 1 IIAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@H](NC(=O)CC(C)(C)C)[C@H]2c2cccs2)cc1 2356449753 WYAGPHRQJNAVEB-LGVFNWMJSA-N 444.597 4.016 0 1 IIAF COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccccc3C(=O)N12 36387360 UKMYDTCZCMRANV-MBPYSEENSA-N 440.499 4.396 0 3 IIAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4049258 XGWYFUIBALVZKR-IFMALSPDSA-N 429.923 4.173 0 1 IIAF Cc1nn(-c2ccc(C(C)(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CSCC(=O)O)C1 8624114 YVCVWNOHXFMTHU-IEBWSBKVSA-N 441.597 4.133 0 1 IIAF biogenic COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2 8686569 WVXQIFHZFBESRP-BBWFWOEESA-N 444.553 4.269 0 1 IIAF O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(Cl)cc2)c1=O 25232511 RAFOTHSNTUQJPU-MJGOQNOKSA-N 434.923 4.193 0 1 IIAF biogenic O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2Cc2ccccc2)CN1c1ccccc1 29463863 XQNMPRYJGFIUSM-UHFFFAOYSA-N 432.483 4.372 0 1 IIAF Cc1cc(N2C(=O)CS[C@H]2c2c(Br)cccc2Br)nc(C)n1 40828699 YKUIOHPBVGRKEA-HNNXBMFYSA-N 443.164 4.397 0 1 IIAF CNCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O 40848884 ZVUWIVSUGDFQFO-UHFFFAOYSA-N 433.895 4.314 0 1 IIAF NC[C@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40892523 YFDNOSFIXVRVDM-INIZCTEOSA-N 441.354 4.484 0 1 IIAF Cc1nccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 40940478 NIMYXAUZJNYXPR-UHFFFAOYSA-N 445.972 4.026 0 1 IIAF O=S(=O)(c1ccccc1F)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1 71316133 XFBJADNNQPQBIW-UHFFFAOYSA-N 446.935 4.201 0 1 IIAF CCN1CCCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72181244 ZJJBZMRNPYYBRV-HXUWFJFHSA-N 448.571 4.048 0 1 IIAF Cc1nn(Cc2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)c(C)c1CC(=O)O 96923971 XHRFXWFEQLJJQT-UHFFFAOYSA-N 431.414 4.446 0 1 IIAF CC[C@@](O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1 100619184 YYAJWXFKYXSVJM-IAIFEWERSA-N 428.536 4.253 0 1 IIAF OC[C@H](O)CN1[C@H](CCc2cc(F)cc(F)c2)CCC[C@@H]1CCc1cc(F)cc(F)c1 103297294 RRTPLPASSONBOX-TZRRMPRUSA-N 439.493 4.385 0 1 IIAF Cc1ccc([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1 103529120 FXLTWRCATRMGNO-NRFANRHFSA-N 447.494 4.442 0 1 IIAF CC(=O)NC[C@H]1C[C@H](n2cc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)C1 117701113 BUCAFRXFNHCHRU-TYKWCNGQSA-N 441.535 4.347 0 1 IIAF CCC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 150174428 IGWALEJLEGJGGB-AHRSYUTCSA-N 441.538 4.229 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4cncnc4)cc3)oc2c1 168841346 JEQMAWHXHNSQRG-MRXNPFEDSA-N 427.464 4.114 0 1 IIAF COC[C@@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 169311855 MUBVJTWPJAIEIG-DEOSSOPVSA-N 446.547 4.284 0 1 IIAF COC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1[C@@]21N=C(N)N(CC(F)F)C1=O 169700429 AQPOMRPIMCWGED-WQMGSUCASA-N 433.543 4.024 0 1 IIAF O=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704127 INXXEGXCIVUCST-SORVUCRQSA-N 437.494 4.267 0 1 IIAF C[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C[C@@H](C)N1 169706645 UDXBBVMHDXZDRX-IAGOWNOFSA-N 442.571 4.420 0 1 IIAF CCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709460 FHXCEJFEOBESMT-DJPFJPOOSA-N 445.510 4.361 0 1 IIAF CC[C@H]1Cn2c(nnc2-c2cccnc2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219114704 GABRLIRVIXZGBB-AWEZNQCLSA-N 435.837 4.447 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 255284479 YHZNLGZQCYHIDM-VTALKGSISA-N 442.596 4.360 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3ccc(Br)cc3[nH]2)cc1OC 586975223 JXSIIXBSRLEMKU-OAHLLOKOSA-N 441.123 4.153 0 1 IIAF CC(C)(C)Oc1cc(-c2nc3cc(I)cnc3[nH]2)c(N)cc1F 587136825 WRGLFVZFWMMIJT-UHFFFAOYSA-N 426.233 4.128 0 1 IIAF CCCOc1cc2nc([C@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2cc1Br 587231227 MXMGTCFDFMWHBG-KBPBESRZSA-N 438.366 4.151 0 1 IIAF COc1cc2c3c(c1)O[C@H](/C(=C\N(C)C)c1ncc(C(F)(F)F)cc1Cl)[C@@H](C2)C3=O 587419983 DNVPLLCWLDCQFN-GTERCJGESA-N 438.833 4.481 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc4c(c1)OCO4)(c1oc4ccccc4c1N)[C@@H](C2)C3=O 587432891 MFDBGWDJXWMFNV-QLXKLKPCSA-N 441.439 4.444 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1ccccc1Cl)CC2=O 587462872 RWHRCTQTKQHWIF-QHCPKHFHSA-N 430.884 4.381 0 1 IIAF CCOC(=O)c1[nH]c2c(c1C)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587384 GMSXBXCLLQEOEC-CJFMBICVSA-N 433.460 4.399 0 1 IIAF O=C(c1ccnc(Br)c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653161 DQELREHANVQGOT-UHFFFAOYSA-N 442.219 4.188 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccccc2NC(=O)CCC(=O)O)N1 587743949 QIFHJDDLSQPMNT-LAJNKCICSA-N 449.320 4.189 0 1 IIAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1ccnc1 587752354 CFYSHMBDDUCHPF-ASSNKEHSSA-N 430.321 4.465 0 1 IIAF Cc1ccc([C@]2(CCn3cncn3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587758297 IKVBZMPWEKNRTB-VFNWGFHPSA-N 429.337 4.356 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2-c2ccc3c(c2)OCCO3)N1 587794321 MGCUNDNRALGNCM-MQJDWESPSA-N 444.304 4.373 0 1 IIAF COC(=O)CC1=Nc2ccccc2NC(S[C@H](C)C(=O)NCc2cccc(OC)c2)=C1 618016519 QZYSYQWGZZCIMI-OAHLLOKOSA-N 439.537 4.036 0 1 IIAF COc1ccc2c(c1)[C@@](C)(c1cn(-c3ccc(Cl)cc3)c(=O)nc1O)N(C(C)C)CC2 962090314 KLMOOZDYVZJIKJ-DEOSSOPVSA-N 439.943 4.130 0 1 IIAF C[C@@H](c1cc(-c2c(F)cccc2F)no1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F 1772601415 SUIANLNKAMADPS-LAJNKCICSA-N 432.377 4.181 0 1 IIAF O=C(Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2cncc(Cl)c12)c1cccnn1 1857560277 CMYOLJQSWGTDPV-UHFFFAOYSA-N 432.793 4.194 0 1 IIAF CC(C)(O)[C@@H](O)CC[C@@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1 1857580697 JYXCVFIUDLCRRM-WRALFONMSA-N 426.509 4.094 0 1 IIAF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=NC2CCC(C)(C)CC2)[nH]1)C1CC1 1857765796 WWXJVMKLAXVPDF-CYBMUJFWSA-N 434.510 4.387 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 2356433371 IBRKXUSSHOIDKZ-ZKTOPRIMSA-N 444.612 4.008 0 1 IIAF CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356524905 GAVMUEBNINHFDC-FTKHGSCLSA-N 436.677 4.381 0 1 IIAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CN2 2356740586 UEWQNGMVYNREBE-FNUNOLNMSA-N 429.645 4.259 0 1 IIAF COCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21 4238374 COPIIRNBAOCVFX-UHFFFAOYSA-N 436.899 4.064 0 1 IIAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4297001 GMAOSMRMWBPKHG-PKOBYXMFSA-N 425.287 4.377 0 1 IIAF CC(C)=CC(=O)O[C@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)C=C(C)C 13459352 SYRXQLPUGCYKFH-XZOQPEGZSA-N 426.465 4.393 0 1 IIAF biogenic O=C1N(CCC2CCN(C[C@H]3COc4ccccc4O3)CC2)CCN1c1ccc(F)cc1 13813760 CUKKDSZGDDPEQR-QFIPXVFZSA-N 439.531 4.010 0 1 IIAF NCCCC[C@H](N)C(=O)N1CCCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 13907519 XHZYTYJPCRJKHV-VXKWHMMOSA-N 445.500 4.132 0 1 IIAF CC[C@@H](C)[C@@H](NC(=O)n1nnc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1 28116842 OWQMYCARXPIMJN-WZONZLPQSA-N 441.535 4.310 0 1 IIAF O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)c2[nH]1 45364573 VYGTUYMZWMJCNT-UHFFFAOYSA-N 449.410 4.468 0 1 IIAF COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)N(CC(=O)NCc1ccccc1)CC2 45498641 WQVAQRAJJHVITJ-XMMPIXPASA-N 430.548 4.162 0 1 IIAF COc1cccc(CC(=O)NCc2ccc(-c3nc(C(=O)N4CCCCC4)cs3)cc2)c1 64453672 YTSDAMDRIKMHCS-UHFFFAOYSA-N 449.576 4.304 0 1 IIAF CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)c(Cl)c2)C1=O 66099382 IGVWGAIUCZQZHY-RXVVDRJESA-N 428.319 4.180 0 1 IIAF COc1cc2nc(N3CCCN(C)CC3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82127335 QRMBRFQTGBUTAT-SFHVURJKSA-N 435.572 4.005 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2cccnc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187239 HWMMFKIUVVBSTA-NRFANRHFSA-N 445.546 4.166 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H]2CCc3ccccc32)n2c1COCC2)c1ccccc1 146128895 ZXMAPMCJESLCRS-DHIUTWEWSA-N 443.547 4.317 0 1 IIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN(C)C(C)C)c3)oc2c1 168892420 KVJOVVRCCSAURJ-KRWDZBQOSA-N 434.540 4.464 0 1 IIAF CN1c2c(C(=O)Nc3ccccc3)nn(-c3cccc(F)c3)c2-c2ccccc2S1(=O)=O 169308555 SPXJAOJGOHAJEJ-UHFFFAOYSA-N 448.479 4.069 0 1 IIAF CCCCOc1cccc([C@H]2[C@H](C(=O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1 169690012 AIKSWGQKTPMFJP-YADHBBJMSA-N 448.544 4.474 0 1 IIAF CCc1nn(C)c(CC)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2Cl)CC1 207210592 YJHPFQHKOBNEJT-UHFFFAOYSA-N 446.400 4.084 0 1 IIAF O=C(O)CCC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)c2ccccc2)[C@H]2CCC[C@@H]21 208780248 OSRNONJISPOSIJ-UWDQQESISA-N 432.520 4.413 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)[C@@](CCCN1CCN(C)CC1)(c1ccccc1)C(=O)N2 219446713 KBFFLAVNSNNIQG-HHHXNRCGSA-N 444.579 4.224 0 1 IIAF Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)cc1OCc1ccccc1 225938902 MTWDWEAIUXPPFE-UHFFFAOYSA-N 427.443 4.047 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c1 299875811 DNFWKVLSZJDTDC-FKEBYFGASA-N 442.943 4.250 0 1 IIAF O=S(=O)(NCCCN1c2ccccc2OCc2cccnc21)c1ccc(Cl)cc1 473123904 VWIVWPXZLNDRAA-UHFFFAOYSA-N 429.929 4.134 0 1 IIAF COC(=O)c1ccc2nc(Cc3c(C)c4ccc(OCC=C(C)C)c(C)c4oc3=O)[nH]c2n1 586918262 MNQGTUCFPKBGHZ-UHFFFAOYSA-N 447.491 4.404 0 1 IIAF COc1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c(Cl)n1 587084257 VUYRBFNGGWCKOR-UHFFFAOYSA-N 444.900 4.096 0 1 IIAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2c(Br)ccc(Br)c2[nH]1 587094344 PZPPXPFTPSFDEN-RXMQYKEDSA-N 429.034 4.218 0 1 IIAF CCOC(=O)c1csc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587373848 JKGUAGGXRQZNPE-GCJKJVERSA-N 427.453 4.439 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1 587533217 RIJBMPFAZGRKJT-UHFFFAOYSA-N 425.550 4.063 0 1 IIAF CCOc1ccc(-c2nn(C(=O)Cn3nc(C)cc3C)c(=O)c3ccccc23)cc1OCC 587669739 NRFKOWOBFYAMBW-UHFFFAOYSA-N 446.507 4.015 0 1 IIAF CCOC(=O)Cn1c(C)cc2c1CCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587758626 RANBMUOPOHDEIY-DMZKTXOQSA-N 449.364 4.375 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587763088 HXKFQZGFDREQNQ-APPDUMDISA-N 438.341 4.340 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCN2CCOCC2)(c2ccccc2)N1 587777053 YVWASEDSBUSHAU-KSFYIVLOSA-N 433.365 4.088 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(CN2CCN3CCC[C@H]3C2)cc1 587873049 ULOGWFRBMBEJRY-QHCPKHFHSA-N 448.542 4.056 0 1 IIAF COc1cc2c(cc1OC)[C@]1(CCc3ccc(C)cc31)N(C(=O)c1ccccc1N)CC2 963150598 GCORGZNKHSPCHL-HHHXNRCGSA-N 428.532 4.483 0 1 IIAF O=C1[C@H](Cc2ccc(F)cc2)[C@@]2(C=CN1C[C@H]1CCCO1)NCCc1cccc(Cl)c12 963391636 VWOLMTWERBQUOM-TYBLODHISA-N 440.946 4.214 0 1 IIAF COC(=O)C1CCN(C(=O)c2ccc(CSc3ccc4[nH]c(=N)sc4c3)cc2)CC1 1857543333 PVFJNZMMPKRHCY-UHFFFAOYSA-N 441.578 4.026 0 1 IIAF COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c[nH]c4ccc(OC)cc14)[C@@H]23 1857635503 OLSSPRCKTKFDAY-LBEYQYMASA-N 439.600 4.195 0 1 IIAF CCCSc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 1857764286 DZMNTYDFNUUFMN-SFHVURJKSA-N 443.565 4.365 0 1 IIAF C[C@@H](CC[C@H](O)[C@H](C)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356553006 KOHAQNVGTABZFS-WLWNFQBLSA-N 436.677 4.383 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@H](C(C)=O)[C@@]12C 2356651054 ATLKEQLPGRQWQA-LWEXIPEZSA-N 430.585 4.118 0 1 IIAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](N3CCCCC3)[C@@H]2C)OCO4)cc(OC)c1O 105524127 VBMAFJMJCVORJE-FUEHQLCJSA-N 427.497 4.111 0 3 IIAF Cc1nnc(Sc2cc(C(=O)NCCN3CCCCCC3)c3ccccc3n2)s1 3027175 JFBVMHJDCKCWSD-UHFFFAOYSA-N 427.599 4.152 0 1 IIAF O=C1CC[C@](c2ccccc2)(C2CCN(Cc3cccc(Br)c3)CC2)C(=O)N1 26009849 DYTBYMZVEZJGCL-QHCPKHFHSA-N 441.369 4.036 0 1 IIAF CC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(=O)OC)[C@@H]12 26383563 TYBWDBSIVBOJJP-JYPLIVRTSA-N 436.589 4.092 0 1 IIAF O=S(=O)(NCCN1CCCC1)c1cccc(-c2cccc(CNCc3ccccc3)c2)c1 45187101 DGTLZYLWZNIVAI-UHFFFAOYSA-N 449.620 4.018 0 1 IIAF C[C@H](Nc1nccc(N(CCCCO)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 49072825 POVQIDIVADCLAC-SFHVURJKSA-N 432.524 4.004 0 1 IIAF Cc1ccccc1Sc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73389221 QZEKMXLWXCWZKO-JXMROGBWSA-N 431.565 4.423 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 82199912 NHOKWYCIZYZDHK-BXNIDCTNSA-N 441.399 4.405 0 1 IIAF CN1CCN(C(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1 84405619 PVPJOOULWFAITO-UHFFFAOYSA-N 449.551 4.421 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)[C@H]2[C@H]1CC[C@@H]2CCC3(CCCC3)[C@@H]2N1 85547758 DFUBMHLAXWRLJJ-DVDYTKNUSA-N 432.608 4.251 0 1 IIAF biogenic,in-vitro Cn1nc(CC(=O)Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)c2ccccc2c1=O 96930085 XVJHHDKDBWWAHG-UHFFFAOYSA-N 444.438 4.257 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C/C=C/I 100742338 NHXMCNVSIJECMD-WOCWSPLXSA-N 445.728 4.398 0 1 IIAF COc1ccc(Nn2c(SCC(=O)c3ccc(OC)c(OC)c3)nc(C)c2C)cc1 103243309 YHWVPHXGTAPUTA-UHFFFAOYSA-N 427.526 4.376 0 1 IIAF COC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@]21N=C(N)N(C(C)C)C1=O 204100657 PHPCWCQQZNAGLR-IOQAHRNWSA-N 442.563 4.117 0 1 IIAF COc1cccc(OC)c1[C@@H]1C[C@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 299871191 YADKIADCRYTVEU-IRXDYDNUSA-N 438.446 4.006 0 1 IIAF COC(=O)c1ccc2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)[nH]c2c1OC 586967926 JFQRUSSPKRSJCO-UHFFFAOYSA-N 443.916 4.193 0 1 IIAF CCc1c(CC(=O)N[C@@H]2CCOC2=O)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587362761 MQPZQTOCZDDNIY-LJQANCHMSA-N 444.487 4.193 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1nn(-c3ccccc3)nc12 587582751 QSOSWJWLXYFOKX-SQJMNOBHSA-N 425.444 4.166 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCN2C(=O)c3ccccc3C2=O)N1 587757805 BMELYVRLCTUNKA-XMHCIUCPSA-N 445.332 4.414 0 1 IIAF C[C@@H]1CCCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2ccccc2)C1 653720263 LBWVVXDRBMOCJC-WZONZLPQSA-N 429.520 4.203 0 1 IIAF CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@]1(C)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962576501 XHHZDCLRCXYCJS-PPYUERFYSA-N 447.959 4.460 0 1 IIAF COc1ccc(Cl)c2c1NC(=O)[C@@]21c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962624556 DQUJDOSWTORZCW-AFMDSPMNSA-N 445.950 4.291 0 1 IIAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@](c2ccnc(Cl)c2)(C2CCC2)N1 962634088 JROXNTPOKOPGRN-QFBILLFUSA-N 426.822 4.276 0 1 IIAF CC(=O)Oc1c(C)c(C)c(OC(C)=O)c(CC[C@]2(C)NCCc3ccc(O)cc32)c1C 963341130 LBRUACJOGRHCPR-VWLOTQADSA-N 425.525 4.162 0 1 IIAF COC(=O)[C@@H]1CC[C@H](C)[C@@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963916148 RVAHJEGTWDHKKB-DAKPEJIASA-N 431.529 4.046 0 1 IIAF COC(CNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1)OC 1772580067 PDWNDTNCRQMRSD-ACCUITESSA-N 443.507 4.221 0 1 IIAF Cc1c(C(=O)NN2CCCCC2)nn(CCCCCC(=O)O)c1-c1ccc(Cl)cc1 1857565517 XCDYTJBOWXOMBG-UHFFFAOYSA-N 432.952 4.288 0 1 IIAF C[C@H](CC[C@H](O)[C@@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356322293 NRDKNLGDNLHWHG-PTXZGNCASA-N 436.633 4.229 0 1 IIAF O=C(Nc1ccccc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2F)on1 61898237 FZZLJHRNFARMRC-GOSISDBHSA-N 447.463 4.121 0 3 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@@H](C)CN(C)C 770491 FPLQNUWECMIIGS-PRPYNDMISA-N 447.938 4.036 0 1 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4042064 UTUDWGMDJQRFEI-APFRJGHOSA-N 449.595 4.388 0 1 IIAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCOc1ccccc1 4050998 LBNLAXQUWARKOQ-UKILVPOCSA-N 430.504 4.372 0 1 IIAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NCCN1CCOCC1 4213420 ZZBLHOCMPNAZFG-LOSJGSFVSA-N 437.584 4.302 0 1 IIAF CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(SC)cc3)cc2)CC1 13444711 WIVVHNDNAXIGIV-UHFFFAOYSA-N 442.581 4.183 0 1 IIAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](c2ccccc2)C2CCCCC2)CC1 13766190 OAJRNWZKUQCUPI-VYEPWSALSA-N 439.644 4.365 0 1 IIAF COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3[C@@H]2c2ccccc2)CC1 13776800 FKOSGXMANSILLW-SANMLTNESA-N 427.548 4.063 0 1 IIAF COc1ccc2c(C(=O)N(C)CC(=O)O)cc(Cc3ccccc3)cc2c1Br 13823595 HOFKHHIMADSDSI-UHFFFAOYSA-N 442.309 4.358 0 1 IIAF CC[C@@H](/C=C/C(=O)OCCN(C)C)[C@]1(C)CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 26834829 IJRWRMFNPYXLPH-GALNAZRSSA-N 433.633 4.236 0 1 IIAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccccc1 40742993 IUKGSTWXUDSCOV-BKSPAHHJSA-N 446.572 4.411 0 1 IIAF O[C@H](COc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 43018330 CZFBPJXRVVEFJL-INIZCTEOSA-N 429.866 4.082 0 1 IIAF N[C@@H]1CCN(CCNCc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)C1 45187802 RYIGIJLEJANSQB-HSZRJFAPSA-N 429.543 4.159 0 1 IIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccc(F)c(C)c2)cc1 72178407 CIWLCDXZZVYGQS-IBGZPJMESA-N 442.516 4.134 0 1 IIAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CCCCC1)c1coc(-c2cccs2)n1 82075394 ALBVYAHWYXNXHK-IBGZPJMESA-N 437.565 4.441 0 1 IIAF O=C(OCCCCn1c(-c2ccsc2)nc2c(NCC3CC3)ncnc21)C(F)(F)F 82184637 KEAAGCFCCIASGV-UHFFFAOYSA-N 439.463 4.262 0 1 IIAF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@H]3CC(=O)O)[C@]12C 86045381 XJVLUCNCIAUVIT-WWRDAIEYSA-N 442.552 4.132 0 1 IIAF biogenic CCOC(=O)C1=CN(c2ccccc2OC)C=C(C(=O)OCC)C1c1ccc(F)c(F)c1 95590431 ZXORGWYQHRJDOF-UHFFFAOYSA-N 443.446 4.471 0 1 IIAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(S)c4)ncnc3cc2OC)CC1 140500499 UKJDSQCEGJAPKN-UHFFFAOYSA-N 436.537 4.227 0 1 IIAF CC(=O)c1ccc(OCc2cccc(Oc3ccc(-c4nnn[nH]4)cn3)c2)c(Cl)c1O 149588179 JYPWGQLTJZXKLJ-UHFFFAOYSA-N 437.843 4.195 0 1 IIAF O=c1n(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)cc(O)n1CC(F)(F)F 169729172 DOQNXADFPRHXDN-UHFFFAOYSA-N 446.473 4.014 0 1 IIAF Cc1c(Br)cc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1C 586928813 KFGGXAZSNRSNTK-UHFFFAOYSA-N 442.766 4.416 0 1 IIAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4c(O)nc(S)nc4[nH]3)c(Cl)cc12 587078397 PMZKEXJWCZNHFL-MRVPVSSYSA-N 432.889 4.200 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2c1 587093548 ONLJJJLHBMGHSK-UHFFFAOYSA-N 444.504 4.310 0 1 IIAF CCOC(=O)[C@@H]1CCSCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587374514 OXUYRNSKEAVJKV-NOXFTYBFSA-N 430.497 4.335 0 1 IIAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC(C)=O 587808454 QFCNLHNWBLKGJL-GIGQVBGESA-N 438.293 4.154 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 587842861 GSETZCJWINCXPE-YPMLDQLKSA-N 444.753 4.197 0 1 IIAF COc1ccc(-c2ccc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c(O)c2)cc1OC 587928180 ZMJPLFFGGZWPFC-UHFFFAOYSA-N 445.519 4.452 0 1 IIAF COc1cc2c(cc1OC)[C@@H](c1nc3c(Br)cccc3n1C)N(C)[C@@H](C)C2 962573558 SMXLVYJSVDWNLM-YUNKPMOVSA-N 430.346 4.319 0 1 IIAF COc1ccc(Cl)c([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1F 963152454 VIMSRETXBJGKOB-XHDPSFHLSA-N 442.896 4.280 0 1 IIAF COc1ccc(-c2cccc(-c3cc4nccn4c(Nc4ncccc4C(N)=O)n3)c2)cc1 1772578396 LJWCAZSDDQBUIB-UHFFFAOYSA-N 436.475 4.309 0 1 IIAF CCn1c(=O)n([C@@H]2CCN(C[C@@H]3CCC[C@H]4CCCC[C@H]43)C[C@H]2CO)c2ccccc21 1857556352 JMVNKFRXSAUTBR-BMXMUORJSA-N 425.617 4.285 0 1 IIAF CCC=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)C=C(C)C 2356527320 CSFQZXPZZLXCLW-GOTSBHOMSA-N 426.465 4.393 0 1 IIAF Cc1c(O)c(C)c2c(c1O)C(=O)O[C@](C)(Oc1cc(O)c3c(c1C)[C@@H](C)[C@H](C)OC3)C2 2356852154 QNPFUVLURYJZBM-PEEJEINYSA-N 428.481 4.259 0 1 IIAF COc1ccccc1CN(C(=O)c1noc2c1CCc1sccc1-2)C1CCN(C)CC1 9642677 LYAUNVUGGGUEFS-UHFFFAOYSA-N 437.565 4.247 0 1 IIAF CSc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1 20215958 GGTYNHMKYWXVLN-UHFFFAOYSA-N 445.566 4.156 0 1 IIAF CN(C)CCCOc1cc(C(=O)Nc2nccc3ccccc23)n(Cc2ccccc2)n1 26026920 SAWFDPJHXIVFKS-UHFFFAOYSA-N 429.524 4.062 0 1 IIAF O=C1[C@@H]2N=C(c3ccccc3Cl)N(c3ccc(Cl)cc3)[C@H]2N=CN1CC(F)(F)F 28568464 BBUPTNCPDJNCQD-NVXWUHKLSA-N 441.240 4.388 0 1 IIAF CCC(C)(C)C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O 29405378 RYYKJIIEHYVARG-NRFANRHFSA-N 433.508 4.035 0 1 IIAF CC1=C(CCN(C)C)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2C1 35261422 SLAAJLIHBBZSNF-UHFFFAOYSA-N 436.990 4.131 0 1 IIAF COc1c(F)cc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1F 40393219 FCRLJGYFDDZBND-UHFFFAOYSA-N 437.034 4.456 0 1 IIAF O=P(O)(O)C(CCCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)P(=O)(O)O 40863166 UPZLJSDZIBONGH-UHFFFAOYSA-N 438.275 4.377 0 1 IIAF in-vitro CC(C)(C)c1ccc(CNC(=S)N[C@H]2CCc3cc(NS(C)(=O)=O)ccc32)cc1 40897791 KWKHFAQCJLUXTM-FQEVSTJZSA-N 431.627 4.007 0 1 IIAF CC(C)(C)c1ccc(-n2ncc3c(NC(=O)c4ccc5c(c4)no[n+]5[O-])cccc32)cc1 45315566 NLCAUSUXWPTRCT-UHFFFAOYSA-N 427.464 4.350 0 1 IIAF COc1cc([C@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc(OC)c1OC 64373544 HWVNVGUMBFMBCO-QGZVFWFLSA-N 433.302 4.173 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1cccnc1)C2 102073395 KDNVMLRNFBKRHP-AKCHCHLHSA-N 448.470 4.058 0 1 IIAF C[C@H]1CN[C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@@]2(O)C1 119288729 ZHFCFFSSVSIEIR-VXRBIIHXSA-N 431.661 4.338 0 1 IIAF in-man O=S(=O)(NCCCN1c2ccccc2CCc2ncccc21)c1ccc(Cl)cc1 221891142 GYVFCZBDFRLTIS-UHFFFAOYSA-N 427.957 4.340 0 1 IIAF O=C(OC1CCC1)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OC2CCC2)[C@H]1c1ccc(O)cc1 299845278 KQEVWZBUWJAYIG-ZWGSZDQZSA-N 436.504 4.403 0 1 IIAF COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@H](C)C(=O)O)cc1 473110399 VURCEBBRHCYJLO-CYBMUJFWSA-N 440.448 4.240 0 1 IIAF Cc1cc2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)nc2c(C)n1 586969626 YBTBNISTJPOSMB-GASCZTMLSA-N 434.569 4.424 0 1 IIAF O=C1c2ccccc2-c2cc(-c3ccc(N4CCN(CCO)CC4)cc3)nc3cccc1c23 587108275 YMHPUCXQXXIVAA-UHFFFAOYSA-N 435.527 4.228 0 1 IIAF Cc1cc(Br)cc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c12 587259831 NBKDBOVYAZBBEX-INIZCTEOSA-N 431.334 4.340 0 1 IIAF CC1=C[C@]2(CC(=O)N1Cc1cccnc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338269 CBVPRNSJETYKIJ-AZGAKELHSA-N 444.462 4.360 0 1 IIAF Cc1ccc2c(c1)OC(C(=O)O)=C[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360268 UMZJMYJEERCXMR-RCZVLFRGSA-N 432.403 4.455 0 1 IIAF CCOc1ccc([C@@H]2Oc3ccccc3[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1 587456454 VMVZRRMBTNWXKT-ZBKJKTKLSA-N 442.467 4.440 0 1 IIAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cccc(F)c21 587737143 CUPCLLNWVSEFPR-MQJDWESPSA-N 449.295 4.314 0 1 IIAF COc1ccccc1CNC(=O)C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587739300 ANYVYGJEKKWHNP-YEJXKQKISA-N 435.337 4.053 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCC(O)CC3)s2)N1 587849644 UWUBXMZRJWRSHJ-WLRWDXFRSA-N 425.367 4.234 0 1 IIAF Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2cc(-c3ccccc3)sc2c1=O 958061101 UBIFPBJINRPJGQ-UHFFFAOYSA-N 427.938 4.467 0 1 IIAF CCn1ccc(C(=O)Oc2ccc([C@H]3c4c(ccc(OC)c4OC)C[C@H](C)N3C)cc2)n1 962644509 YIGQQMHHGZEMSU-HJPURHCSSA-N 435.524 4.105 0 1 IIAF CN1C(=O)[C@]2(c3ccsc3CCN2Cc2ccco2)c2c(Br)cccc21 962705123 KBMJRWYWNHKQHR-FQEVSTJZSA-N 429.339 4.382 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963181618 ORBPSFBEHPKSBX-VNNHTSALSA-N 441.833 4.010 0 1 IIAF Cc1c(O)ccc2c1[C@]1(CCCC[C@H]1[C@H]1CCCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)C2 963494144 XLVAFSNWENKBDH-PLGVSFSBSA-N 444.572 4.085 0 1 IIAF COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(C)c2ccccc12 1772653127 DZNDJYYQJOMNIM-OALUTQOASA-N 431.492 4.398 0 1 IIAF COC(C)(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@](C)(COC(=O)CCC(=O)O)CCC[C@@]21C 2356402805 RFNXGDFVPBQODH-QIHUWEDASA-N 432.557 4.477 0 1 IIAF C[C@@H](CO)CC[C@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356590057 CKPNTBXMSQRBPI-PEMCLHSISA-N 436.677 4.383 0 1 IIAF COc1cc([C@H]2Oc3c(c4c(c5c3CCCO5)-c3ccc(O)cc3CC4)C[C@@H]2O)ccc1O 2356712337 ZIYUVVVNOTYOQG-WIOPSUGQSA-N 446.499 4.234 0 1 IIAF CN1OC[C@@H]2CN(C(=O)CCc3ccccc3)[C@H](c3ccccc3Br)C[C@@H]21 95567777 KTEFEOZHLNMOQF-YYWHXJBOSA-N 429.358 4.217 0 3 IIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)cc(OC)c1 767436 GECUATNIVAVJAV-FYYLOGMGSA-N 436.533 4.216 0 1 IIAF C/C=C\[C@@H](CC(=O)NCC[C@H]1CN(C(=O)c2ccccc2)c2ccccc21)CC(=O)OC 5923554 BVJFCCNOJBMUCX-GPINZDHWSA-N 434.536 4.082 0 1 IIAF O=C1c2ccccc2N(Cc2ccccc2Cl)S(=O)(=O)N1COCc1ccccc1 26836922 SKTKNMHSLQVKAL-UHFFFAOYSA-N 442.924 4.222 0 1 IIAF CCCc1nc(C(F)(F)F)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28006857 XPMBXUKZORIEPH-UHFFFAOYSA-N 442.445 4.242 0 1 IIAF COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2[nH]cc(C[C@H]3CCCN3C)c2c1 49019763 ZGTSMVDQMGDNRS-QGZVFWFLSA-N 433.961 4.267 0 1 IIAF CCOC(=O)CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1 64527274 UPAJWCCLTWLRGD-UHFFFAOYSA-N 442.516 4.385 0 1 IIAF O=C1[C@@H]2[C@H](C(=O)N1c1ccncc1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 72115061 WHMRGLUJRKKEMZ-MMCGWHPRSA-N 446.932 4.033 0 1 IIAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82219847 XSHSYNCTPFTPBZ-ATWJRTEQSA-N 446.657 4.479 0 1 IIAF COc1ccc(NC(=O)N(C[C@H](O)CO)[C@@H](C)c2ccccc2)cc1OCCCC(C)C 95564025 LXTPCDNWFJETGK-UGKGYDQZSA-N 444.572 4.459 0 1 IIAF COc1ccc(-n2nc(C(=O)Oc3cccnc3Cl)cc2-c2ccc(Cl)cc2)nn1 96928088 KZCDMFOQKMDMCU-UHFFFAOYSA-N 442.262 4.259 0 1 IIAF CC[C@@H](Sc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)[C@@H](C)O 146476757 MKCHHXTWUNRKMA-MVCGDUEWSA-N 445.408 4.270 0 1 IIAF O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]1(O)c1c[nH]c2ccc(Br)cc12 166516938 NFOKJIPFAFSGIK-MRXNPFEDSA-N 427.176 4.017 0 1 IIAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4ccno4)cc3)C2)ccn1 169709404 PWARIAFZPYPPIO-UWJYYQICSA-N 436.512 4.006 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3Cl)C2)cc1 169709850 LHJJPQWMDYKWGG-SUMWQHHRSA-N 439.890 4.234 0 1 IIAF COc1cccc(S(=O)(=O)c2cnc3ccc(OC)cc3c2N2CCC(C)CC2)c1 201538086 QSNJUDKZLLEEKU-UHFFFAOYSA-N 426.538 4.321 0 1 IIAF O=C(O)Cc1c2n(c3cc(Cl)ccc13)C[C@H](N(CC1CC1)c1ncc(F)cn1)CC2 203709373 LTRBJDXUUZQPRC-MRXNPFEDSA-N 428.895 4.082 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@]23CCCC[C@@H]2C3(F)F)cc1F 216264128 PEYFWDMTOXEIPP-AZUAARDMSA-N 443.487 4.129 0 1 IIAF COc1cc(C)cc2cc(-c3c(CNCC(C)(C)O)c(Cl)n4ncnc(N)c34)sc12 217870899 UTSJXBMPHBVLAA-UHFFFAOYSA-N 445.976 4.024 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 255256476 OTVKODSLMTVIMI-XPKDROIFSA-N 444.612 4.008 0 1 IIAF Cc1ccc(NC(=O)c2nc[nH]c2C(=O)NCCc2ccc(F)cc2)c(-c2ccco2)c1 299828634 SCBFCOGIBLGEPN-UHFFFAOYSA-N 432.455 4.342 0 1 IIAF COc1ccc(C(=O)Nc2ccc(OCCCN(C)C)cc2)c(-c2cccc(O)c2)c1O 299855838 GRQAFWNNXGJOJR-UHFFFAOYSA-N 436.508 4.356 0 1 IIAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(Br)c(F)c2[nH]1 587182859 SZLVCFNYNUJFBF-SSDOTTSWSA-N 449.065 4.183 0 1 IIAF CCOC(=O)C(C)(C)[C@@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587700331 AQURJJNPZCHVRB-ABKXIKBNSA-N 426.248 4.469 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CC2(F)F)N1 587723142 WAOUGXSVXLHSSA-DYZYQPBXSA-N 435.284 4.204 0 1 IIAF Cc1cc(C)n(C[C@]2(c3cccc(N)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587762798 GDHYGEBUEQAMKB-MCMMXHMISA-N 443.364 4.462 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(c1ccsc1N)N2C(=O)OC(C)(C)C 962706798 HWBNVEABAUPYJG-XZOQPEGZSA-N 446.544 4.384 0 1 IIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@H]1OC[C@H](C(C)(C)C)O1 1772643104 XDTHTVWRJCHZCK-ZHRRBRCNSA-N 446.548 4.009 0 1 IIAF Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5)cn4n3)c2)o1 1857599207 HAZSOZXXVLAJEU-UHFFFAOYSA-N 428.427 4.455 0 1 IIAF CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1C)C(=O)N(CC)CC 101908664 SMKCUYJCUQSXOD-INIZCTEOSA-N 447.008 4.359 0 3 IIAF aggregator CCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 199360229 QAEJPCZXMNHRNT-SFHVURJKSA-N 426.321 4.229 0 3 IIAF COCCCN[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 2489379 BGBWFRQRQSWEIU-QHCPKHFHSA-N 437.584 4.351 0 1 IIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2[nH]cnc12 3796955 MIRXXMHVNHKOIG-UHFFFAOYSA-N 425.500 4.007 0 1 IIAF C[C@@H]1CN(CCC(=O)N[C@@H](c2cccnc2)C(F)(F)F)Cc2cc(Cl)ccc2O1 11911284 ZOCMOUXRFBBTDE-YJYMSZOUSA-N 427.854 4.128 0 1 IIAF [O-][n+]1ccc(C[C@H](c2ccc(CO)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442095 XGBRBTLQKWWZHQ-GOSISDBHSA-N 437.389 4.390 0 1 IIAF CCCCn1nc(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(C(=O)O)c1CC 13761000 VLJLIYWVQUIPPP-UHFFFAOYSA-N 430.512 4.382 0 1 IIAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc(OC)cc3OC)=C2Cc2ccccc2)cc1 13761539 IAUHCACBQAIBNK-AREMUKBSSA-N 432.472 4.111 0 1 IIAF CC(=O)c1ccc(OCCCCCOc2ccc3c(=O)cc(C(=O)O)oc3c2)cc1O 39213228 COVHOCRZXWWJGI-UHFFFAOYSA-N 426.421 4.028 0 1 IIAF CN(c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1)[C@@H]1CCOC1 40937558 SERMJUONYNLZRA-QGZVFWFLSA-N 432.446 4.378 0 1 IIAF Cc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)CN5CCN(C)CC5)cc4)cc3)nc12 45335302 AMIPVNAMAMGGED-UHFFFAOYSA-N 439.563 4.391 0 1 IIAF Cc1c([C@@H]2c3ccccc3S(=O)(=O)N2c2ccccc2)c2ccccc2n1CC(=O)O 49035700 JAXQBYVUYXMAES-DEOSSOPVSA-N 432.501 4.333 0 1 IIAF Clc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 62225099 KXQPTOZBRGBQFT-QHCPKHFHSA-N 436.991 4.024 0 1 IIAF CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)NCCC2=CCCCC2)cs1 82088097 NXSPLZBTNAXTTK-UHFFFAOYSA-N 427.570 4.288 0 1 IIAF CC(C)(CN)COc1c(Br)ccc2ccc(-c3nnc4ccccn34)nc12 96175018 UHYACKXUWYSKIU-UHFFFAOYSA-N 426.318 4.071 0 1 IIAF CC(=O)Nc1cccc(-c2cc(C3=NCc4ccnc(OC5CCOCC5)c43)ccn2)c1 96176081 LKNYUBQLAFIGCH-UHFFFAOYSA-N 428.492 4.011 0 1 IIAF CCOC(=O)Cn1c(C(F)(F)C(F)(F)F)nc2cc(C(=O)c3ccccc3)ccc21 103194544 MGNASNGOGNERKE-UHFFFAOYSA-N 426.341 4.485 0 1 IIAF CCCc1ccc(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)n1 117386825 DLHNUNCVCFCEDO-UHFFFAOYSA-N 436.552 4.358 0 1 IIAF OCCCCCOc1cc(-c2cncnc2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144838473 FCSCTQZEGQLCCB-QFIPXVFZSA-N 430.426 4.464 0 1 IIAF CCCN(C)c1nc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(F)cc1F 169709876 WTMUIIVBFCWZHU-HNAYVOBHSA-N 432.515 4.061 0 1 IIAF C[C@H]1CC[C@@H]([C@@H](C)[C@H]2[C@@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32CO)N(C)C1 255268790 STCDFEAJLQERQV-JUQHDLOCSA-N 445.688 4.236 0 1 IIAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@H]1[C@@H](O)CCC(=O)N[C@H]13 299836637 NYQHEGDUTHUFEX-QHYCUEGPSA-N 443.628 4.240 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299879170 KIASOBAULKWKJP-CCMJGWDWSA-N 438.330 4.291 0 1 IIAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)c1 586931285 ZYCOPQYSRFNACK-UHFFFAOYSA-N 444.301 4.301 0 1 IIAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1 586931996 RKRMWRJQXKNLSW-UHFFFAOYSA-N 431.461 4.004 0 1 IIAF CN(C)CCOc1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1 586999391 ZNDMGVXAPKETRV-UTCJRWHESA-N 430.302 4.165 0 1 IIAF Fc1cccc(Cn2nnc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c2Cl)c1 587162382 WNWZGKJJENJXHR-UHFFFAOYSA-N 432.168 4.076 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1cnn(-c4ccccc4)c1)(c1cc(F)ccc1O)[C@@H](C2)C3=O 587429120 SPLIHOKFQYJURL-LVXARBLLSA-N 442.446 4.417 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)c(=O)n(Cc4ccc(F)cc4)c1)[C@@H](C2)C3=O 587430052 YXLXNWYDOCVHJX-HTAPYJJXSA-N 425.843 4.186 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2ccc(F)c(Cl)c2)nn1 587556495 JSWYKMNSQNWBAO-UGKGYDQZSA-N 437.814 4.468 0 1 IIAF CCOC(=O)CCOCCCOCCc1nc2cccc(OCc3ccccc3)c2[nH]1 587568508 MWFMSVRVLHSIOD-UHFFFAOYSA-N 426.513 4.061 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C=C(CO)OC=C2OCc1ccccc1 587605815 BDKUUPAAWAHYQC-JYFHCDHNSA-N 444.439 4.057 0 1 IIAF CC(C)(C)OC(=O)Nc1c(CCCCC2OCCO2)[nH]c2ccc(S(C)(=O)=O)cc12 587650643 PODDOKLFHMAYEZ-UHFFFAOYSA-N 438.546 4.004 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3cnc(Br)cn23)N1 587679737 GPOJRZRDWLKZHO-ZKANADHPSA-N 440.114 4.017 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccncc2)N1 587702411 DUDCDPFZFGIJJN-BMLIUANNSA-N 431.227 4.283 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cn2cc(C(F)(F)F)ccc2=O)N1 587723237 WAGQKKXYFGXTFY-BTDLBPIBSA-N 433.243 4.218 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@]2(CS(=O)(=O)O)C3(C)C)N1 587840094 JJUOGSUIJVTOON-LDWAOTCXSA-N 446.382 4.032 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 587863174 DNCKBNOKCOITRL-ZDUSSCGKSA-N 439.434 4.475 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](c2ccncc2)([C@@H]2CCSC2)N1 962925303 QHMKJNUXILINHE-FMNCTDSISA-N 448.544 4.175 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)CCc1n[nH]c2ccccc12 963133461 BIWMDAUUIVIZJJ-VGOFRKELSA-N 442.541 4.114 0 1 IIAF Cc1n(CC(=O)c2ccccc2)c2ccccc2[n+]1Cc1c2c(cc3c1OCC3)OCC2 1772581055 DZHZDHJRPCFSHW-UHFFFAOYSA-N 425.508 4.038 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccc(N[C@H](C(=O)O)C(C)C)c3ccccc23)cc1 1857568412 QBSJORIXDNUQLS-NRFANRHFSA-N 428.510 4.170 0 1 IIAF CCOC(=O)[C@@H](C(=O)c1ccc(OC)cc1)[C@H](NC(C)=O)c1ccc(C(C)(C)C)cc1 1857609847 PYCXRMZVHAZCRG-FGZHOGPDSA-N 425.525 4.232 0 1 IIAF CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Br)cccc1Br 3581289 FELUFXCUIYHAPB-INIZCTEOSA-N 440.135 4.361 0 1 IIAF in-vivo CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4310571 CRHSTTRDSOBJSW-IYSOMAHNSA-N 432.561 4.137 0 1 IIAF COc1cccc(OC)c1OCCNC[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1 13799479 PUAAUDBUJSSOLX-NLFFAJNJSA-N 433.504 4.305 0 1 IIAF CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)N2CCCC2)C1 13863722 GXELPJLAYDYLJB-UTKZUKDTSA-N 426.432 4.333 0 1 IIAF CC1=CC=CN2C(=O)[C@@](Cc3ccc(Cl)cc3)(NC(=O)c3ccccc3Cl)N=C12 20134549 HZDWSUDOXPLUOU-JOCHJYFZSA-N 426.303 4.377 0 1 IIAF COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2O)cc1 27743985 LVUOVZMYEDGNTJ-RTBURBONSA-N 441.380 4.105 0 1 IIAF COC[C@H](CCOC(=O)c1ccccc1)C[C@@H](O)[C@@]12CCC[C@@H]3C[C@@](OC)(CC[C@@]31C)O2 29547983 AIYMXAOXYMWXLG-AOQAVJOXSA-N 446.584 4.349 0 1 IIAF CNC(=O)C(=O)CCCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49807690 YSJKYFJXRIDOPO-KVWRIJGASA-N 445.644 4.473 0 1 IIAF CC[C@@H](C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1 53231057 CERMMWURJWEJSR-OAQYLSRUSA-N 438.616 4.037 0 1 IIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1C1CC(F)(F)C1 68196620 IWIMOEAKEUYTRF-QGZVFWFLSA-N 440.368 4.196 0 1 IIAF Cc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@H]3C4=NNC(=O)CN4C=N[C@@H]32)cc1 98085509 PBXOKFIPZHOPGR-AOYPEHQESA-N 433.515 4.113 0 1 IIAF Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccc(-c4ccccc4)cc3)c2)c2cncnc21 169707734 ZKSZLWCRAWKSAU-UHFFFAOYSA-N 447.498 4.443 0 1 IIAF C[C@]1(C(=O)O)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)C3=C(CC[C@@H]12)C(=O)N(CCc1cnc[nH]1)C3 198020672 ZXRIQXGAUDNIGV-DNRDEDMTSA-N 425.573 4.198 0 1 IIAF O=C(OCC1CC1)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCC2CC2)[C@H]1c1ccc(O)cc1 299845315 NQBQADHHDFCJCT-ZWGSZDQZSA-N 436.504 4.118 0 1 IIAF CC1(C)C=CC(=O)[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321 299873146 VOKBOMKQXKLQSI-VGLZHILUSA-N 438.520 4.198 0 1 IIAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299885336 VHUOTQSVAIQBDR-IPHXSNPTSA-N 437.943 4.230 0 1 IIAF Cc1noc(-c2ccccc2C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cnc4ccccc4n2)C3)n1 473170649 DRDNEKAKVJNCSR-JLHGSKIFSA-N 441.491 4.060 0 1 IIAF COC(=O)c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1OC 586986483 XXKJUMAQKLICSN-SFHVURJKSA-N 444.329 4.306 0 1 IIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3c(Cl)ncnc3[nH]2)c1C 587165873 NXQOXMQDJPIOLP-UHFFFAOYSA-N 427.867 4.342 0 1 IIAF O=C(N[C@H](Cc1nc2ccc(Oc3ccccc3)cc2[nH]1)C(=O)O)OCc1ccccc1 587201857 CJFGAXURWDGVOG-OAQYLSRUSA-N 431.448 4.277 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)O)c(Br)c1)CC2=O 587456625 SMLJMCYZAXRPOJ-GOSISDBHSA-N 435.270 4.277 0 1 IIAF CC(C)(C)OC(=O)N1CCC(F)([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587552806 BZBRAADCXOVZSJ-WIYYLYMNSA-N 443.471 4.462 0 1 IIAF COc1nccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1NC(=O)C(C)(C)C 587575502 CMGJKPLFOIHWFE-AVRDEDQJSA-N 448.475 4.483 0 1 IIAF C[C@]1(c2ccc(N3CCC(O)CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581986 KAFHIPWBCKPPNX-JYFHCDHNSA-N 431.488 4.230 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(c2ccccc2Br)N1 587678196 NLOJPNFGSJZJBM-XYZCENFISA-N 443.110 4.213 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(c2ccccc2Br)N1 587678524 NZFKULFQHMKHGC-VVVCHXIZSA-N 443.110 4.213 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](C(=O)O)Oc3ccc(Cl)cc32)N1 587699616 RAVZZIJXPNBPPY-OFMJAFOWSA-N 440.696 4.255 0 1 IIAF Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2Cl)cc1 653845332 MVEWMNHHFZUEIX-UHFFFAOYSA-N 434.835 4.400 0 1 IIAF CC1(C)Cc2ncnc(N)c2[C@@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962626087 FWGDVJCIMDOWCX-KDYSTLNUSA-N 425.580 4.022 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3nc(Cl)ccc3Br)N12 962628942 DFUBYPZLMXCKHN-FXAWDEMLSA-N 446.732 4.234 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](c2cccc(F)c2)[C@]2(C1)NCCc1nc3ccccn3c12 962990692 SORDWMGZXTWPLE-CLOONOSVSA-N 436.531 4.239 0 1 IIAF NC[C@]1(c2ccc(-c3ccccc3)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962995761 OSGWPJQREFQTIN-WMZHIEFXSA-N 428.866 4.086 0 1 IIAF Cc1ccc([C@]2(c3ccccc3Br)NC[C@H]3CC(=O)N(C)c4cccc2c43)nc1 963023777 KWDMQQFLRMWJSG-VOIUYBSRSA-N 448.364 4.498 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2coc3cc(F)ccc3c2=O)N1 963179830 ZYEISIWTOKIKGB-SUMWQHHRSA-N 441.764 4.293 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(O[C@@H]4CCCC[C@H]4O)cc3)oc2c1 1772573311 WPGPJUDWURQPFQ-IPHXSNPTSA-N 433.508 4.427 0 1 IIAF C[C@]1(O)CCN(Cc2ccncc2Cl)[C@@H](c2cccs2)[C@H]1NC(=O)c1ccccc1 2356314604 XGQFZNJHLSEAJH-XJUOHMSHSA-N 441.984 4.293 0 1 IIAF CSCC[C@H](c1nnnn1C1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1 72141141 OCGVGPTYTOMPEO-OXHGWOFKSA-N 440.661 4.304 0 3 IIAF O=C(CSC1=NN/C(=C2\C=Nc3ccccc32)N1c1ccc(F)cc1)NCc1ccco1 100549714 OOPSIOUEWAEUAL-QOCHGBHMSA-N 447.495 4.234 0 3 IIAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCc1ccccc1N 769304 ZXFFEPNMMNRYQG-JTHBVZDNSA-N 435.911 4.339 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)N1CCOCC1 770834 IVBZIALYRBVFRV-ZCYQVOJMSA-N 430.504 4.189 0 1 IIAF CC(=O)NCC1CC(n2cc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)C1 33998829 BUCAFRXFNHCHRU-UHFFFAOYSA-N 441.535 4.347 0 1 IIAF in-vitro Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1 40395040 TUVQBCVIGSAMTQ-UHFFFAOYSA-N 433.581 4.225 0 1 IIAF COc1ccc(C(=O)CSc2nc(Cc3c(F)cccc3Cl)c(C)c(=O)[nH]2)cc1 40876409 QYQCLURTXGCORG-UHFFFAOYSA-N 432.904 4.445 0 1 IIAF O=C1NC(=O)c2ccc(-n3cccc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1 42923145 RJJWIXQRPWECBQ-ULJHMMPZSA-N 426.520 4.186 0 1 IIAF Cc1nocc1C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72185547 WIYGXCOAMOORCS-NRFANRHFSA-N 444.457 4.381 0 1 IIAF O=C(NCc1ccco1)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081202 LZPCKVYUTGUCQM-HNNXBMFYSA-N 429.929 4.225 0 1 IIAF CC[C@H]1Cn2c(c(NCc3ccccc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207557 QOFMTWZDJDFIJP-INIZCTEOSA-N 445.350 4.181 0 1 IIAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccc(OC)cc4)C[C@@H]23)cc1 95874636 RZMBMSVRIOKJNG-NNIYMCPPSA-N 435.568 4.185 0 1 IIAF CCCC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1 116263940 JFPLCGRQHDWYJM-RUZDIDTESA-N 444.466 4.294 0 1 IIAF O=C1C[C@H](CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2nc(N3CCCC3)sc21 169322324 ASPNRCULKZYCHK-MRXNPFEDSA-N 441.572 4.222 0 1 IIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@H]1C5 169362125 YMQBQNZSHDBDTL-JFWNMISASA-N 446.934 4.027 0 1 IIAF COC(=O)CC[C@@H](/C=C/[C@@H](O)CCCCCC=C(Br)Br)OC 198355728 IPOHXAFISLFILY-XACNLCELSA-N 442.188 4.453 0 1 IIAF COc1cccc(C(=O)Nc2ccc(C)c(C(=O)Nc3ccc(-c4ncc[nH]4)nc3)c2)c1 299862512 JTXHRRLLHCWTMB-UHFFFAOYSA-N 427.464 4.293 0 1 IIAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCCC[C@H]1C)[C@H](c1cccs1)N(C)C2=O 299888038 ZURIZUWJNVXYNG-OREJSRFESA-N 428.554 4.077 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cccc(OC(F)(F)F)c4[nH]3)CC2)cc1 586954682 HVYBJKHRZMJYRO-UHFFFAOYSA-N 439.459 4.338 0 1 IIAF O=C1CCc2cc3nc([C@@H](c4ccc(Br)cc4)N4CCCC4)[nH]c3cc2N1 586984360 JRLREFATBZJMGD-HXUWFJFHSA-N 425.330 4.395 0 1 IIAF Nc1ncc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c(-c2ccccc2Cl)n1 587060428 FSAYFTBVMGARAH-UHFFFAOYSA-N 444.676 4.383 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)nc-2[nH]1 587085368 PWXHAUSOZLALCP-UHFFFAOYSA-N 429.871 4.400 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(F)c(F)cc2[nH]1 587107299 IJYMMEKZUGPSBB-OAHLLOKOSA-N 431.386 4.386 0 1 IIAF COC(=O)c1cc2[nH]c(Cc3csc4nc(-c5ccc(F)cc5)cn34)nc2cc1OC 587165740 BJYKQBDNFZIXEV-UHFFFAOYSA-N 436.468 4.464 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H]1[C@H]1COCCN1C(=O)OC(C)(C)C)CC2=O 587477245 QEBAIVYFBKXNHW-MPCDZSKCSA-N 445.556 4.485 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2ccc(F)c(Cl)c2)nn1 587556492 JSWYKMNSQNWBAO-SIKLNZKXSA-N 437.814 4.468 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587776256 VZNYITSIAVBARB-YBDPJIJVSA-N 425.342 4.276 0 1 IIAF COc1ccc(-c2cccc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c2)cc1O 587786260 KLNJSSLALUANJQ-UHFFFAOYSA-N 426.476 4.367 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1CCCc3cccc2c31 587791713 MOGKOIITZPXLFA-AMXDTQDGSA-N 443.316 4.101 0 1 IIAF Cc1cc2cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c3nnnn3c2cc1C 587792502 ILYWHOPNETXWFY-FKIZINRSSA-N 440.320 4.420 0 1 IIAF COC(=O)[C@@H]1CCc2occc2[C@@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962643266 QDIAEJHWMXKTQM-QURRFSBHSA-N 428.532 4.006 0 1 IIAF CCOC(=O)CC[C@@]1(c2ccc(C(C)(C)C)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962926016 SEZYXBKXMWGPIA-MHZLTWQESA-N 436.596 4.419 0 1 IIAF COC(=O)c1ccc([C@H](O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 1857746700 IGJJLSSVCKRMFC-AREMUKBSSA-N 444.575 4.304 0 1 IIAF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356795708 MJNZDOFSKGXVJU-VNWLCOQWSA-N 434.661 4.301 0 1 IIAF Cc1ccc(CNC(=O)OC(C)(C)C)c(/C=C/S(=O)(=O)NCCc2ccccc2)c1 96020281 MVUYBOMYLPUDNG-FYWRMAATSA-N 430.570 4.153 0 3 IIAF O=C(NCc1cccnc1)c1cc([C@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)on1 205234590 VHKFEOWXVUEBSS-QFIPXVFZSA-N 440.503 4.173 0 3 IIAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C)cc2)cc1 13740961 SGMHXYMWOLAIMX-SANMLTNESA-N 430.456 4.131 0 1 IIAF COc1ccc(N(C(=O)NCc2ccccc2C)c2ccnc(N[C@@H](C)C(C)(C)O)n2)cc1 13986014 CYYLGOGNIAHTPX-SFHVURJKSA-N 449.555 4.413 0 1 IIAF O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ncccc2C(F)(F)F)C1 14973988 LQDHLSNIDUNGNB-LLVKDONJSA-N 429.240 4.263 0 1 IIAF CCOC(=O)c1cc2ccccc2n1CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1 29347230 DDUSHMLBHVPGDG-MOSHPQCFSA-N 436.489 4.221 0 1 IIAF COc1cccc(CSc2nnc([C@H](C)Sc3nc4nc(C)cc(C)n4n3)o2)c1 40918554 VBVPTTDEBJJNPC-ZDUSSCGKSA-N 428.543 4.278 0 1 IIAF COc1ccccc1N1CCN([C@@H](C(=O)NCc2cccc(F)c2)c2ccc(C)cc2)CC1 45229843 VNUBYKVLBCXKES-AREMUKBSSA-N 447.554 4.322 0 1 IIAF O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccccc1Cl)C1CC1 73389302 YUCWSJHYTURXJL-JPYJTQIMSA-N 432.898 4.144 0 1 IIAF O=C(NCc1ccco1)c1ccc(CNC(=O)c2csc(Nc3ccccc3)n2)cc1 82081750 GAVCYNLXXWXADJ-UHFFFAOYSA-N 432.505 4.340 0 1 IIAF CC[C@H](C)NC(=O)c1cnc(NC2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144189 DMEDNKVYVBFQRZ-HNNXBMFYSA-N 442.560 4.442 0 1 IIAF COc1ccc(C2=NN(C(=O)c3cc(OC)ccc3O)[C@@H](c3ccc(OC)cc3)C2)cc1 95574282 KCYUOUPQBWMYHO-HSZRJFAPSA-N 432.476 4.410 0 1 IIAF Cc1cc(C)n(C(=O)COc2c(Br)cc(Br)c3cccnc23)n1 96910080 OQLLNPZEHLXIMB-UHFFFAOYSA-N 439.107 4.292 0 1 IIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C1=CC=CN(C(=O)OC(C)(C)C)C1 100050652 HUBVHVOFEUCITD-ZMESVYRVSA-N 432.517 4.411 0 1 IIAF COc1ccc2nc([C@@H]3[C@@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)[nH]c2c1 150322401 UNNGALKDEBMNHV-RJGXRXQPSA-N 440.459 4.286 0 1 IIAF COc1ccc2c3c1O[C@H]1C=C([C@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 169334697 GVQYWTYGEXPKAL-WHLVAYQISA-N 431.576 4.284 0 1 IIAF COC(=O)c1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)c2ccccc12 206799375 WMASQEJCLOZLAR-UHFFFAOYSA-N 442.515 4.144 0 1 IIAF C[C@@H]1CC[C@@H]2C(=O)N(CC3CCCCC3)C[C@@H](O)CN2[C@H]1c1ccc(Br)cc1 254044478 GLIXELMHUWCKJA-XUFNMVPLSA-N 449.433 4.374 0 1 IIAF Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)n1 299823738 SZOBCBGVAGXPJN-UHFFFAOYSA-N 443.551 4.037 0 1 IIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C(C)(C)Cl)[nH]c4c3)cc2)CC1 587008394 OHQBZGPUEYHBGY-UHFFFAOYSA-N 425.964 4.037 0 1 IIAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(I)cc2[nH]1 587114209 RBDQSTBYJNUXPQ-LBPRGKRZSA-N 431.199 4.429 0 1 IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(OC)cc(OC)cc2[nH]1 587181007 LCNUFYMVVUGPIM-SECBINFHSA-N 426.258 4.019 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1c(I)ccnc1OC)CC2=O 587472806 VIHKOPTVQUASFJ-OAHLLOKOSA-N 439.249 4.059 0 1 IIAF C[C@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587759852 HQSXXZMSNOTPAS-XXRNEEKGSA-N 441.341 4.121 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2c1 587776796 DNNGHMPVRCYBKZ-GIPWTMENSA-N 431.305 4.452 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(-c3ccccc3)cc2)(C(O)O)N1 587826057 JRWCVHTWCDQHNX-QKFKETGDSA-N 442.328 4.344 0 1 IIAF COc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC[C@H]1CO1 587834385 RCXLTVPMUZZXLZ-MEELVIRWSA-N 436.321 4.172 0 1 IIAF Cc1ccc(-c2csc(Cn3nc([C@@H]4O[C@@H]5CCO[C@@H]45)c4ccccc4c3=O)n2)cc1 1857570834 VBVLHPLTWWYNLS-PTUXOGIPSA-N 431.517 4.106 0 1 IIAF COc1ccc(CCNC(=O)N[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)cc1OC 1857760014 NTSFUQTZCCQOEH-XMMPIXPASA-N 447.535 4.234 0 1 IIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](C)[C@@]23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C 2356496143 QQTZGKRXYRFKIF-DTROHVNFSA-N 430.541 4.175 0 1 IIAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(=O)CC(C)C)(C1)[C@H]23 2356558424 ZIXDAUWAQSDHPL-OPZARENCSA-N 438.568 4.013 0 1 IIAF CC[C@H](C)N(C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1)[C@@H](C)CC 27064711 NDSCYVMMBYGBJR-KBPBESRZSA-N 437.562 4.280 0 3 IIAF COc1ccc([C@H]2CN(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 61923638 NBXACKZGYDEXCU-DNQXCXABSA-N 430.504 4.479 0 3 IIAF COc1ccc(-c2cnn(C(C)(C)C(=O)NCc3ccc(SC)cc3)c2)cc1OC 205228442 PAVNTXWNYXLTJY-UHFFFAOYSA-N 425.554 4.341 0 3 IIAF COc1c(C2=COc3cc4c(cc3[C@@H]2O)C[C@H](O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2 3979009 SAULPBKVTBPTAH-GOTSBHOMSA-N 436.504 4.421 0 1 IIAF biogenic,in-vitro O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1Cc1cccs1 15955780 FYKYBZMTZPHBBR-ZJSXRUAMSA-N 427.529 4.115 0 1 IIAF biogenic CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N(C)[C@H]2[C@@]31CCN(C)[C@@H]4Cc2ccc(O)cc21 26816833 VAZGOUQKUKGVDX-LIGIHHMDSA-N 442.603 4.297 0 1 IIAF in-vivo O=C(O)c1ccc2c(c1)/C(=C/CCNS(=O)(=O)c1ccccc1)c1ccccc1CO2 27078778 UXVGRDYPJCHZQC-SRZZPIQSSA-N 435.501 4.078 0 1 IIAF CCOC(=O)/C=C/c1cc(Br)c(OCCCN(C)C)c(Br)c1 34731922 WGMDOIPBLQQFDR-VOTSOKGWSA-N 435.156 4.118 0 1 IIAF CCc1ccc(Cc2ccc(Cn3c(=O)oc4ccc(NCC(=O)OC)cc43)cc2)cc1 40865243 JBGAVCMBKVYATO-UHFFFAOYSA-N 430.504 4.381 0 1 IIAF CSc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@H]3[C@]2(C)CO)c1 43554409 VVCGLXDEVJLQCG-FXSVLNLJSA-N 433.570 4.466 0 1 IIAF biogenic CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1sccc1C 68196906 UOWFKIGORLIVGO-UHFFFAOYSA-N 429.498 4.248 0 1 IIAF CC(=O)NCCn1c(C2CCCCC2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82185019 ZHXNQBSZQVJVGX-UHFFFAOYSA-N 426.952 4.276 0 1 IIAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccccc4OCC(F)F)ncc23)ccn1 219753957 XNNCDJJRXUMKQX-UHFFFAOYSA-N 438.438 4.294 0 1 IIAF Cn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)cn1 473088020 NIFOBCJOHDKDIO-UHFFFAOYSA-N 430.516 4.219 0 1 IIAF CCCOc1cc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2cc1Br 586950237 SGKSIZZTVBXCCT-UHFFFAOYSA-N 438.347 4.077 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cc(N)c(N)cc3[nH]2)c1C=O 586968319 QCFIHIYZZUPQDM-UHFFFAOYSA-N 426.933 4.039 0 1 IIAF CC(=O)N[C@@H](Cc1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccc(Br)cc1 586986669 ZFQDVFKCRJBXBY-NSHDSACASA-N 428.117 4.447 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2cc(Cl)nc(Cl)c2[nH]1 587180483 PGBIRBQGUONZAE-UHFFFAOYSA-N 435.052 4.127 0 1 IIAF CC[C@@H](c1nc2cc(OC)c(Cl)cc2[nH]1)n1cc(I)c(C)n1 587184611 DXTVEKMZZYMREL-ZDUSSCGKSA-N 430.677 4.334 0 1 IIAF Cc1nc(O)c(Br)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542980 ZLJIPROAQZJEFM-UWJYYQICSA-N 442.265 4.441 0 1 IIAF Nc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587581358 WAJFJBGECZEMFQ-YIXXDRMTSA-N 435.435 4.424 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596390 OGZPGKMJLKQNRJ-NVQXNPDNSA-N 446.455 4.080 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602438 XRGJBEQAFGITCS-FURSWLGUSA-N 432.428 4.220 0 1 IIAF CCn1nc(C)c2c(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc(C)nc21 587661429 OCZMOUBPMRQBOU-UHFFFAOYSA-N 441.466 4.273 0 1 IIAF C[C@@]1(c2ccc(O)cc2Br)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962633200 HIEWXNRQFKTEOE-FCHUYYIVSA-N 441.325 4.065 0 1 IIAF O=Cc1cc(Br)cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1 962713177 TVTBCZQREHXATP-JKSUJKDBSA-N 446.194 4.108 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](Cc2ccccc2Br)(C(F)(F)F)N1 962918600 IVLUOIZMJFOHGU-WMLDXEAASA-N 432.211 4.187 0 1 IIAF COc1cccc([C@]2(c3ccccc3C(F)(F)F)NCCc3c(C(=O)O)cccc32)n1 963133860 TZUCLTJNQKWWBM-QFIPXVFZSA-N 428.410 4.245 0 1 IIAF COc1ccccc1Oc1cnc(C(=O)N(Cc2ccc(C(=O)O)cc2)CC2CC2)nc1 1772570393 SGNXTFIPFVFVIJ-UHFFFAOYSA-N 433.464 4.028 0 1 IIAF C[C@H]1Cc2ccccc2CN1C[C@@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 1772641570 UBUZZLGKOCVLAB-YADARESESA-N 427.548 4.427 0 1 IIAF CSC=CC(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356419833 GPUNHOUDJMZJFI-VXKWHMMOSA-N 444.505 4.303 0 1 IIAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3ccccn3)C=C2C)cc1 2356831427 JOXXZAHZNBGIRU-WPFOTENUSA-N 449.595 4.381 0 1 IIAF O=C(O)c1ccccc1Cn1nnnc1-c1cccc(OCc2ccc3ccccc3n2)c1 13452782 IGJGKNJXINPROD-UHFFFAOYSA-N 437.459 4.214 0 1 IIAF CN1CCN(c2nc3ccccc3c(-c3ccccc3F)c2CCO[C@@H]2CCCO2)CC1 13797104 YUCFOMOTFRZBEY-XMMPIXPASA-N 435.543 4.488 0 1 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1NC(C)=O 13832864 ISFHRVHLINRCJT-UHFFFAOYSA-N 427.512 4.304 0 1 IIAF Fc1ccc(CNc2ncccc2-c2n[nH]c(Nc3ccc4c(c3)OCCO4)n2)cc1F 28529911 YARDOWPRIVECOS-UHFFFAOYSA-N 436.422 4.272 0 1 IIAF CC/C=C\C=C/C(=O)N/C=C\C[C@@H]1C[C@H](O)[C@H](C)C/C=C/Cc2cccc(O)c2C(=O)O1 33965535 VFCUJHFLFHQCRD-YDXKLQSRSA-N 439.552 4.350 0 1 IIAF CC(=O)N(C=O)CCCN(CCCN1CCCC/C=C\CCCCCCCC1)C(C)=O 34556535 ZFZFCJKAVAZBMY-ALCCZGGFSA-N 435.653 4.393 0 1 IIAF Clc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 58582871 KXQPTOZBRGBQFT-HSZRJFAPSA-N 436.991 4.024 0 1 IIAF COc1ccc([C@@H]2[C@@H](c3ccc(N)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 66251348 AGHMHEQQLCDIIY-DHIUTWEWSA-N 434.492 4.175 0 1 IIAF CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1 95560609 RGBCNQQYTIOMTP-GTUZIGPTSA-N 446.591 4.013 0 1 IIAF Cc1nc2cc(-c3cccc(Cl)c3)nn2c(N2CCN(C(=O)c3ccoc3)CC2)c1C 95566765 VHEWVVQPTQYZOH-UHFFFAOYSA-N 435.915 4.222 0 1 IIAF COCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 95594778 XNTZYKNRHNFVAB-UHFFFAOYSA-N 436.458 4.414 0 1 IIAF Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1 95874728 MNVKTPNSCZKPGU-GMQQYTKMSA-N 441.575 4.122 0 1 IIAF CCn1c2c(c3ccccc31)C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 135739218 CMWRRNPRWLSKFN-HQVUIPKPSA-N 442.559 4.066 0 1 IIAF O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)c(OCC(F)(F)F)c2)c1 146734802 NUKWFAQUBJIRPU-UHFFFAOYSA-N 427.766 4.139 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(C3CCC3)cs2)cc1 169305375 CSKNEEDIYFPRFG-UHFFFAOYSA-N 428.539 4.167 0 1 IIAF CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)cc3)c2)c2cncnc21 169708052 HBTNVRHNSZQUNF-UHFFFAOYSA-N 431.471 4.133 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C(F)(F)F 261192361 ZPNCBCHKBMWQEH-JCNLHEQBSA-N 426.479 4.222 0 1 IIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(Cl)c(Cl)nc2[nH]1 586954025 YDFDLWNDROXCSW-UHFFFAOYSA-N 426.310 4.189 0 1 IIAF N[C@@H](Cc1nc2c(Br)cnc(Br)c2[nH]1)c1ccccc1Cl 587055544 DROHDIFNRXCPTB-JTQLQIEISA-N 430.531 4.379 0 1 IIAF CCS(=O)(=O)c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1 587184696 UIRSBGFOPJTXJF-TWGQIWQCSA-N 438.290 4.132 0 1 IIAF CN(CCc1nc2nc(Cl)c[nH]c-2n1)C(=O)OCC1c2ccccc2-c2ccccc21 587193875 UOZWISXZEDBSCP-UHFFFAOYSA-N 433.899 4.381 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](C(=O)c2ccccn2)(c2ccccn2)[C@H]1c1ccc(F)cc1 587335908 ILVSHJSHCRVCAJ-OZXSUGGESA-N 440.430 4.459 0 1 IIAF Cc1ccccc1[C@@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348488 XSEFWPXNWZUCQI-AHKZPQOWSA-N 447.506 4.426 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)N3CCCC3)c(OC)c1)CC2=O 587474813 KBEHAJWJWLXHHU-JOCHJYFZSA-N 439.508 4.061 0 1 IIAF COc1ccc(Br)nc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547213 PZXMBDNBCUKUMV-JXFKEZNVSA-N 428.238 4.261 0 1 IIAF COC(=O)[C@]1(c2c(C)[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802343 LKPYCEZYKDETRP-FIKIJFGZSA-N 431.305 4.329 0 1 IIAF Cc1ccccc1[C@]1(/C=C2\NC(=O)CS2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587857120 KFAOCAZQLYUPGN-BFGDFTFWSA-N 447.373 4.379 0 1 IIAF C[C@H]1CCc2cc(-c3ccc(N4CCCC4)nn3)ccc2N1C(=O)c1ccc(O)cc1O 653633831 RRPLLQMMPJWFIR-INIZCTEOSA-N 430.508 4.137 0 1 IIAF FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CN[C@H]2c1cccc(N2CCOCC2)c1 962962529 WAEWCHLEAZNOIK-QFIPXVFZSA-N 432.486 4.283 0 1 IIAF CN(C)C(=O)Oc1ccccc1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178198 KLJDFBXPXPNURI-RDJZCZTQSA-N 442.821 4.108 0 1 IIAF COCC[C@]1(C2CCOCC2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963913177 AJVGWUJJUAMSPX-NLFFAJNJSA-N 447.572 4.290 0 1 IIAF COc1cc2oc(=O)cc(-c3ccccc3)c2cc1OCCCCCN1CCN(C)CC1 1772625313 IFSKJTOGZLKWGR-UHFFFAOYSA-N 436.552 4.265 0 1 IIAF CC(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1 1772654017 OSYRABQWDZGLQR-UHFFFAOYSA-N 436.537 4.362 0 1 IIAF Cc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12 1857561162 RFSNQXYCUJDZMH-UHFFFAOYSA-N 444.459 4.218 0 1 IIAF CC[C@H](C)NCCC(=O)N(C)c1sc2c(c1-c1nc3ccccc3s1)CCNC2 1857587205 GNDADFXALLIDKY-AWEZNQCLSA-N 428.627 4.412 0 1 IIAF CC(=O)c1cccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 4092305 XQCHHZOEQKEDAU-HSZRJFAPSA-N 431.492 4.324 0 3 IIAF COC(=O)c1ccc2nc(-c3ccc(OC)c(OC)c3)c(Cc3ccccc3OC)n2c1 72122065 JMPFFIVZEQZCIT-UHFFFAOYSA-N 432.476 4.405 0 3 IIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4054049 WXDYGMUHKRKTHS-ARNLJNQMSA-N 430.504 4.027 0 1 IIAF CCN(CC)C(=O)N(C)c1sc2c(c1C(=O)c1ccccc1Cl)CCN(C(C)=O)C2 13442712 RLJPMWHOXNLDQO-UHFFFAOYSA-N 447.988 4.435 0 1 IIAF COc1ccc([C@@](O)(c2cc(Br)ccc2OC)[C@H]2CC3CCN2CC3)cc1 29489369 SEUWOKOSLCVQIM-FGZHOGPDSA-N 432.358 4.187 0 1 IIAF CCN(CC)CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C 38840744 IPSJLLWTAZLENF-UHFFFAOYSA-N 440.569 4.182 0 1 IIAF CNc1nccc(-c2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3Cl)s2)n1 40762427 ZMPQDHMDRQYSKY-UHFFFAOYSA-N 443.381 4.075 0 1 IIAF COc1ccc(Cn2nc(-c3nc(CNC(=O)OC(C)(C)C)no3)c3ccccc32)cc1 40874662 SHJBZDWUGPFALW-UHFFFAOYSA-N 435.484 4.168 0 1 IIAF COc1cc2nccc(Oc3ccc(CC(=O)Nc4cn(C)nc4C)cc3)c2cc1OC 84601965 LJZDAUHIEXUPMS-UHFFFAOYSA-N 432.480 4.267 0 1 IIAF Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3ccc(O)c(Cl)c3)c(=O)oc12 95581927 MJMLEEGAKMDXDY-UHFFFAOYSA-N 442.899 4.186 0 1 IIAF COc1cc(O)c([C@@H](CC(=O)N2C[C@@H](C)C[C@H](C)C2)c2ccccc2OC)c(OC)c1 95597121 ABVAVJCJOQVKPM-ZWOKBUDYSA-N 427.541 4.445 0 1 IIAF CCN(CC)CCOc1ccc([C@@H]2[C@@H]3CCc4cc(OC)ccc4C3=NN2C(C)=O)cc1 96932215 YWQRMQADBLJRKZ-AOYPEHQESA-N 435.568 4.286 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@H]1CCC[C@H](C2)N1 113218793 BGPNNHRJNVSWNZ-VGOFRKELSA-N 444.510 4.182 0 1 IIAF COc1ccc([C@H](C)NC(=O)COc2cc(C(F)F)c3c(C4CC4)nn(C)c3n2)cc1 117512019 HJFQNSLHQCRVOT-LBPRGKRZSA-N 430.455 4.048 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@@H](NC)CC2 142587958 NVPDSQKXSRXYON-ZEQRLZLVSA-N 449.060 4.463 0 1 IIAF Cc1ccc(F)c(Nc2ccc(-c3cnc4ccc(NC5CCN(C)CC5)nn34)cc2)n1 169346058 IHLVHUSUGZXOLC-UHFFFAOYSA-N 431.519 4.489 0 1 IIAF CC(C)OC(=O)[C@@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCF 253686082 NVIWNKDTUFBAPU-XMTFNYHQSA-N 445.316 4.149 0 1 IIAF CN(CC1CCOCC1)c1cccc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)n1 261085396 CMWWRZPMJAGHCV-IYARVYRRSA-N 429.996 4.342 0 1 IIAF COc1cccc(OC)c1[C@@H]1C[C@@H](N(C)C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 299871190 YADKIADCRYTVEU-DLBZAZTESA-N 438.446 4.006 0 1 IIAF COC(=O)CC[C@@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419263 UCYUVLZUEMWOTO-IERDGZPVSA-N 431.282 4.054 0 1 IIAF COc1ccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587739437 GWLWRZHAIRFFAL-HLNIJVSASA-N 449.364 4.459 0 1 IIAF CC(=O)Nc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587739543 ANKLTMGLMFHBBC-XUSGNXJCSA-N 449.320 4.189 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nn(-c4ccccc4)nc32)N1 587758857 JPBCQUHMQOCCQK-ZSEKCTLFSA-N 427.321 4.283 0 1 IIAF COc1ccc2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n(C)c2c1 587772031 UYGRIVNMXRUSLB-GIPWTMENSA-N 431.305 4.072 0 1 IIAF Cc1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(=O)n(-c2ccccc2)n1C 587772793 WYQNOMITMZJEAE-FKIZINRSSA-N 430.321 4.010 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2S(=O)(=O)c2ccccc2)N1 587840689 MLXNIGLCABBAEN-RNODOKPDSA-N 449.345 4.250 0 1 IIAF CCN1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618010008 NQQOVGJHJIABGB-UHFFFAOYSA-N 431.628 4.031 0 1 IIAF Cc1ccc(NC(=O)c2cc(Cl)cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1 653806267 LMGPDMGFXSSINJ-UHFFFAOYSA-N 434.835 4.400 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)CCc1n[nH]c2ccccc12 963133466 BIWMDAUUIVIZJJ-VGSWGCGISA-N 442.541 4.114 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2 1772570713 DAIAFJXGDWYUNT-QFIPXVFZSA-N 430.524 4.148 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CCNC[C@H]1C(F)F 1772580115 BJCGJVZHVQWYCP-KRWDZBQOSA-N 434.393 4.039 0 1 IIAF S=c1oc(-c2ccc3c(c2)OCCO3)nn1CN1CCN(c2ccc(Cl)cc2)CC1 1857628229 QZYGXUSSLOPWAJ-UHFFFAOYSA-N 444.944 4.077 0 1 IIAF COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)c1OC 4052088 KLOSUYKOWCLNKV-DHLKQENFSA-N 430.504 4.155 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4206234 TVYUNDBXUDSSSR-LIUKBUMOSA-N 438.330 4.291 0 1 IIAF Cc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 8683220 KILRLDGJRMFIAY-LAJDLSKKSA-N 436.939 4.229 0 1 IIAF CC(C)N1CNc2c(Nc3cccc(Cl)c3)nc(N[C@H](CO)Cc3ccccc3)nc21 70719251 IDLWPKQJSYTOGX-IBGZPJMESA-N 438.963 4.487 0 1 IIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@@H]1CO 95878139 LOOHRKFZWCKLPQ-BUALBWRZSA-N 430.523 4.436 0 1 IIAF C[C@](O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)c(F)c1 100618832 VDAHENXQEHKYTB-QRQOSXKCSA-N 432.499 4.002 0 1 IIAF Cc1cc(-c2nnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)o2)cc(C)c1OC[C@H](O)CO 103227956 KIBFXAUDRMTBKU-SZVBFZGTSA-N 440.565 4.418 0 1 IIAF O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2scnc21 103252116 XBXOMFZIVJWVNU-FBHSLPMESA-N 433.577 4.208 0 1 IIAF C[C@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3[C@@H](C)COC[C@@H]3C)cc2)cc1 139675387 FLPWWXBAXVHEAF-ACRUOGEOSA-N 442.625 4.178 0 1 IIAF CC(=O)N[C@@H](C)CCc1ccc(C2CN(c3ncc4nc(-c5ccccc5)oc4n3)C2)cc1 149633385 RWSSIJDTANCAHU-KRWDZBQOSA-N 441.535 4.346 0 1 IIAF COc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695332 JZIWNRVCAKYHMR-PMACEKPBSA-N 434.517 4.317 0 1 IIAF O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2cc(F)ccc2c1N1CCOCC1 201537357 ONDKZBSXCYINPO-UHFFFAOYSA-N 441.311 4.350 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N[C@H](C)C(=O)O)no2)cc1C#N 202711096 IYWOYGVPVALNEZ-JLTOFOAXSA-N 432.480 4.112 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1 299877779 HWIYTDMGUKFMEW-WIEQIGQCSA-N 443.565 4.436 0 1 IIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1 586927918 ZNRMXFOWVQQGTF-UHFFFAOYSA-N 430.835 4.454 0 1 IIAF COc1cc(OC)c2[nH]c(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)nc2c1 587140180 HWLIAUGGHJQZQU-UHFFFAOYSA-N 445.447 4.326 0 1 IIAF CC(C)[C@H](c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)N(C)C(=O)OC(C)(C)C 587197215 AWVQGANHVFDBRJ-CQSZACIVSA-N 435.468 4.420 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](c2ccc(C(F)(F)F)cc2)(C(O)O)[C@@H]1c1ccc(F)cc1 587330308 NTMYXFKMOSIWPV-DENIHFKCSA-N 448.368 4.115 0 1 IIAF CCOC(=O)c1c(COCCN2C(=O)c3ccccc3C2=O)[nH]c2c(C)cc(Cl)cc12 587627074 NEVQHNNXALJRTB-UHFFFAOYSA-N 440.883 4.119 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)N3CCCC3)cc2)N1 587763830 AGLLHLZEFVVEHK-PEBXRYMYSA-N 447.348 4.213 0 1 IIAF CCOC(=O)C[C@@]1(c2n[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587791470 FUJWASQCKIEWHI-XUSGNXJCSA-N 446.320 4.196 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Cl)cc2S(C)(=O)=O)N1 587849413 LDCVZMORHCKYEJ-XLFHBGCDSA-N 432.742 4.269 0 1 IIAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618010376 WAMGVTJPFSECGP-UHFFFAOYSA-N 445.655 4.419 0 1 IIAF C[C@@]1(CC(=O)NCc2ccco2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963817751 PFJGPSQWAQCFJZ-SANMLTNESA-N 429.520 4.407 0 1 IIAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(N(C)C)CC3)cc2)[C@@H](N(C)C)C1 1772650688 AZUZMIVFYLUFDO-VPUSJEBWSA-N 438.635 4.194 0 1 IIAF CCOc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1 1857607212 NCEOAGBVSQUWGB-DEOSSOPVSA-N 428.532 4.181 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc(CCN(C)C(=O)CCCCc2ccccc2)cc1 1857615807 HVDYCYFLMXKEAY-UHFFFAOYSA-N 430.614 4.131 0 1 IIAF COc1cccc(/C=C2\NC(=O)NC2=O)c1-c1ccc(OC(=O)Nc2ccccc2)cc1 1857772463 XJDQETIAXOUUKL-RGEXLXHISA-N 429.432 4.153 0 1 IIAF CN[C@H](C)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C 2356535926 CKPYTJMQMXEYGC-GWFSVRSASA-N 430.677 4.115 0 1 IIAF CC[C@@H]1C=C[C@H](C2=CCN=C2)[C@@H]([C@@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356862271 UYKLIQNDMAPYSX-IAELRNJOSA-N 439.552 4.454 0 1 IIAF N=C(N)c1cccc(N[C@H](C(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccccc2)c1 596520 PDEQARFHQBYMQI-DEOSSOPVSA-N 441.535 4.279 0 1 IIAF CNC(=S)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 770615 HVAQFYCGBZYIQQ-FQEVSTJZSA-N 443.588 4.179 0 1 IIAF NCCCC[C@H](N)C(=O)N1CCCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 3823295 XHZYTYJPCRJKHV-FCHUYYIVSA-N 445.500 4.132 0 1 IIAF Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4cccc(C(F)(F)F)c4)c3)cc12 6718675 UMTWTCVTRDYHQQ-KRWDZBQOSA-N 427.430 4.296 0 1 IIAF COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1 13806235 RATYOZVXDGPQTC-UHFFFAOYSA-N 447.583 4.340 0 1 IIAF COc1ccc(CNc2nc(N(C)C[C@@H](O)c3ccccc3)nc3c2ncn3C(C)C)cc1 26468734 QQHWRZZTULBEDE-OAQYLSRUSA-N 446.555 4.198 0 1 IIAF COc1ccc2nccc([C@H]3CN(CCCNCc4cc5ccccc5[nH]4)C(=O)O3)c2c1 28892356 AQOIKSICNYLNIQ-XMMPIXPASA-N 430.508 4.398 0 1 IIAF C=C1O[C@H]([C@H]2c3c(c(C)c4c(c3OC)OCO4)CCN2C)c2ccc(OC)c(OC)c21 33831491 YHIGEHDHOQLBHS-CTNGQTDRSA-N 425.481 4.021 0 1 IIAF biogenic,in-vitro C[C@@H](O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1 34642399 DQGYMDLWMZMJJV-LLVKDONJSA-N 425.842 4.010 0 1 IIAF Cc1ncoc1C(=O)NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72101546 ZPQKXTJLYNRLJM-HXUWFJFHSA-N 444.457 4.381 0 1 IIAF Oc1ccccc1SC[C@@H](O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 84671932 YHYBDYBRJHKOOF-DEOSSOPVSA-N 449.616 4.493 0 1 IIAF Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(Cc5ccccn5)C[C@@H]34)cc2)cc1 95874929 QFZDGNQVFQRWRL-KCHLEUMXSA-N 427.592 4.482 0 1 IIAF Cc1cccc(Cc2c(=O)n(CCN(C)C)c(=O)[nH]c2[C@H]2CC[C@@H](c3ccccc3)CC2)c1 101598352 QPXOMJKCKNKRPA-RQNOJGIXSA-N 445.607 4.439 0 1 IIAF COc1ccc(Nc2ccc(S(=O)(=O)NCC3CC3)c(C(F)(F)F)c2)c(OC)c1 146178437 ZAQBSZZVXZEIRK-UHFFFAOYSA-N 430.448 4.155 0 1 IIAF Cc1ccc(F)cc1Oc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2[nH]ccc12 146321333 KSVUZNQZHYBWIR-UHFFFAOYSA-N 426.469 4.177 0 1 IIAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc2c(c1)cc(C)n2C 169695908 RVTIOLYHVOWRLI-DHIUTWEWSA-N 432.520 4.131 0 1 IIAF C[C@H]1[C@H]2[C@H](O[C@]13CC[C@@H](C)CN3)[C@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255208766 FBBNBCYJERUAGT-ARAWYUKYSA-N 431.661 4.338 0 1 IIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(Br)cnc2[nH]1 587001681 GSHWVBCFSCNHHQ-LBPRGKRZSA-N 435.123 4.207 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1 587090219 NSFTVXVEMTYHJY-HNNXBMFYSA-N 437.802 4.296 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(I)ccc1N)CC2=O 587469577 ATTULMIEDGREIL-LJQANCHMSA-N 437.277 4.412 0 1 IIAF CC(C)(C)OC(=O)N1CC2(CC([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C2)C1 587594177 LXEBVFKMIBUKOC-SIKLNZKXSA-N 437.492 4.370 0 1 IIAF CCOC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccccc1F 587622095 AHJZXSXEWVHBSQ-UHFFFAOYSA-N 430.233 4.354 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3c2cnn3-c2ccccn2)N1 587756371 DGQABTWLNDFGLR-ASSNKEHSSA-N 427.321 4.283 0 1 IIAF Cc1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(=O)n(-c2ccccc2)n1C 587770186 PONCLNDUVPCFAY-YUNKPMOVSA-N 430.321 4.010 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(C(F)(F)F)n(C)n1 587865275 RXNIAAKURWKHJK-UHFFFAOYSA-N 432.324 4.408 0 1 IIAF CCN(c1ccc(-c2csc(CCn3nc(C)c(Cl)c3C)n2)cc1)S(C)(=O)=O 587923595 YLCURNLBZARAPN-UHFFFAOYSA-N 439.006 4.305 0 1 IIAF CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCCN3CCNCC3)cc12 653737508 QIMLSASFCHGDSO-UHFFFAOYSA-N 449.595 4.239 0 1 IIAF Cc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962636872 JHTCABLGKAAFQN-SKCUWOTOSA-N 438.527 4.346 0 1 IIAF COC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)c2ccsc2CCN1Cc1cccnc1 962998661 OMHJUWVISZOJSH-DEOSSOPVSA-N 433.533 4.108 0 1 IIAF COc1ccccc1-c1ccc2[nH]cc(-c3nnco3)c(=NCCCn3ccnc3)c2c1 1857558262 PZMRDXXERDRTRT-UHFFFAOYSA-N 426.480 4.081 0 1 IIAF COc1ncc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(-c3cccnc3)oc12 1483891 BBIBIGONFYNRFX-UHFFFAOYSA-N 431.235 4.091 0 1 IIAF COCCCN(C(=O)c1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487312 CIAIMXVYVGOGPH-OAQYLSRUSA-N 442.531 4.309 0 1 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4044629 IYYSCVMAYGVZDE-ILBGXUMGSA-N 429.520 4.040 0 1 IIAF CCCCCCc1ccc(/C=C/C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 28007969 PWEJTHONIDHCLI-JLVIMGNISA-N 433.512 4.487 0 1 IIAF CCCc1c(OCCCSc2nnc(SCC(=O)O)s2)ccc(C(C)=O)c1O 28243800 RRUNJEUMTFLLDY-UHFFFAOYSA-N 442.584 4.137 0 1 IIAF COc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc1F 29127959 ZQGVNCZTGPFGSM-UHFFFAOYSA-N 435.459 4.176 0 1 IIAF Cc1cnc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1 72181790 AZANXEBSVGOALY-UHFFFAOYSA-N 442.538 4.418 0 1 IIAF Cc1cccnc1-n1nc(C)c(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)cc1=O 73198889 UAQXYECCPVCICP-UHFFFAOYSA-N 430.552 4.307 0 1 IIAF COC(=O)C(C)(C)[C@@H](c1ccc(Nc2cc(OC)c(OC)c(OC)c2)cc1)n1ccnc1 95562828 SFBZZBVJJZCPGW-JOCHJYFZSA-N 439.512 4.441 0 1 IIAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4[C@]2(CCN3CC2CC2)[C@H]1O5 101008037 GJFLZGCDXSDABO-KKAKYAENSA-N 443.587 4.477 0 1 IIAF O=C(COc1ccc(Cl)cc1Cl)O[C@@H](c1ccccc1Cl)P(=O)(O)O 103273205 RXNQIALCDQGMEB-OAHLLOKOSA-N 425.588 4.445 0 1 IIAF C[C@@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)[nH]n3)c2)CN1 147841295 WFJQCQNBWDAYSK-CQSZACIVSA-N 443.511 4.113 0 1 IIAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1ccccc1 169339916 HNLRUKYPTOASMA-UHFFFAOYSA-N 436.518 4.258 0 1 IIAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586916469 MPDABMVCCJBTDI-VLIAUNLRSA-N 429.270 4.240 0 1 IIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(F)c(F)ccc4[nH]3)cc2)cc1 586944243 HTKKBHMTBPJRHL-UHFFFAOYSA-N 441.459 4.189 0 1 IIAF O=S(=O)(Cc1nc2cccc(Br)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950139 AHEBZJWFDPDHKF-UHFFFAOYSA-N 449.374 4.258 0 1 IIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2c(Cl)c(Cl)cnc2[nH]1 586954019 XVNGRSLKRSWZPJ-UHFFFAOYSA-N 426.310 4.189 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc(Cl)ncc3[nH]2)CC1 586955361 WIJOLMVUJMBZHE-UHFFFAOYSA-N 426.929 4.333 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(Cl)nc2[nH]1 586956415 KBKJDCVYSYDUOJ-UHFFFAOYSA-N 440.912 4.038 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Cl)ncc3[nH]2)C[C@H](C)O1 586967813 GDBWVTNRKUUIQO-STQMWFEESA-N 440.960 4.460 0 1 IIAF CC(C)(C)OC(=O)N1CC(O[C@@H]2Cc3c2nc2ccc(O)c4c2c3-c2ccccc2C4=O)C1 586988665 VCMATOSCMHBDKG-LJQANCHMSA-N 444.487 4.385 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](CN)Cc3ccc(Cl)cc3)nc2c1 587070610 SQINWPKFFWAYRZ-ZDUSSCGKSA-N 436.737 4.441 0 1 IIAF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c[nH]c(=N)[nH]c-2n1 587119728 VJSIKHLXQNKTNO-MRVPVSSYSA-N 448.478 4.045 0 1 IIAF O=C1CCc2cc3nc(-c4sccc4NS(=O)(=O)c4ccc(F)cc4)[nH]c3cc2N1 587170098 IJRMORJXUABGKF-UHFFFAOYSA-N 442.497 4.116 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](C(=O)c2ccccn2)(c2ccccn2)[C@@H]1c1ccc(F)cc1 587335900 ILVSHJSHCRVCAJ-BVAGGSTKSA-N 440.430 4.459 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587598656 XSXDDTCQRXYQLA-ZCLJVBCSSA-N 425.481 4.370 0 1 IIAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)nc1Br 587677910 AXONLMVIGGZKBJ-GLEZIHRCSA-N 430.115 4.378 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OC(=O)c3ccnn3C)c2)N1 587762363 XZKXDCRNVGGANL-YUNKPMOVSA-N 444.304 4.165 0 1 IIAF COc1ccc(C[C@@H](C)c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1OC 587927725 XBNYVNKGBKXXFU-LLVKDONJSA-N 428.432 4.220 0 1 IIAF COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCC1CCN(C)CC1 653853409 YOVYFHXSBABVKY-UHFFFAOYSA-N 426.492 4.256 0 1 IIAF COC(=O)[C@@H]1Cc2ccccc2[C@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963818908 VBLQFMZXDAFUSY-CUBQBAPOSA-N 438.527 4.482 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=CS[C@H]2N=CN(N)C(=O)[C@@H]12 1857560494 WASCXNXYWNSHNS-QBENFBIJSA-N 441.641 4.244 0 1 IIAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3CC(C)C)[C@H]2c2ccc(F)cc2)c1 1857607832 HDXDLVLWCRDFOA-YADHBBJMSA-N 434.515 4.178 0 1 IIAF Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1C1CCCCC1 1857612184 VBHUEPUMSOFAPE-UHFFFAOYSA-N 442.633 4.425 0 1 IIAF CCC(C)=CC(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3CC[C@@H]4C(C)(C)[C@H]1C[C@@]234 2356720239 UQENJWWSUKCMNY-ZIDFQUNFSA-N 446.540 4.062 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)NCCCOC 4153341 LKBKDBZXNYCABU-ZCYQVOJMSA-N 432.520 4.483 0 1 IIAF CC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@@H](O)C2 13303748 PKRYDKCBXWCSAM-FPOVZHCZSA-N 440.492 4.093 0 1 IIAF biogenic COc1ccc(-c2cc(-c3cccnc3)c(-c3ccc(S(C)(=O)=O)cc3)c(=O)o2)cc1 13581328 GSQPAWWGCMVJAH-UHFFFAOYSA-N 433.485 4.448 0 1 IIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc([C@@H]3CCCN3)n2)CC1 27556040 WGOPVMFYWAYOBI-NRFANRHFSA-N 447.410 4.455 0 1 IIAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1 28895205 VTHYCJFUJNWGCB-SANMLTNESA-N 441.575 4.225 0 1 IIAF CNC(=O)c1cc(Oc2ccc3c(c2)OCCN3C(=O)Nc2ccc(Cl)cc2)ccn1 29134140 YCNZMGUAVHXPOS-UHFFFAOYSA-N 438.871 4.318 0 1 IIAF O=C(Nc1ccc2c(c1)CCC2)c1nc(N2CCN(c3ccncc3)CC2)ccc1Cl 45201396 HAYLYBOHJXGHEV-UHFFFAOYSA-N 433.943 4.198 0 1 IIAF C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1 84653049 QKNQLRSRULGFBA-HXUWFJFHSA-N 431.580 4.072 0 1 IIAF O=S(=O)(c1ccccc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95877486 HHTOKPVZDSNKQQ-CTUHWIOQSA-N 438.524 4.031 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4cc(Cl)c5ccccc54)ccc31)[C@@H]1CC[C@H](C2)N1 96175178 GOIHVVZDKAUYPZ-ACJLOTCBSA-N 425.941 4.373 0 1 IIAF CC(C)NC(=O)N1[C@H]2CN(Cc3ccc(F)cc3)C[C@H]1C2c1ccc(Br)cc1 100088324 GACIVHTYYJCKLV-PMACEKPBSA-N 446.364 4.358 0 1 IIAF O=c1c(N2CCC(O)CC2)nc2ccccc2n1C1CCN(C2CCCCCCC2)CC1 114764955 SEFGVUPZVPVVNI-UHFFFAOYSA-N 438.616 4.107 0 1 IIAF CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)[C@@H](O)C3 140274760 YKRQWKGDHFWDCR-FQEVSTJZSA-N 438.476 4.160 0 1 IIAF CCNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O 149625452 OBXOTRNPBOZHNG-UHFFFAOYSA-N 430.501 4.091 0 1 IIAF COc1ccc([C@]2(c3cccc(-c4ccncc4)c3)N=C(N)N(C3CCCCC3)C2=O)cc1 218599185 JUSAPDYXTPPXTB-HHHXNRCGSA-N 440.547 4.490 0 1 IIAF N[C@H]1CC[C@H](Nc2c(C(=O)NC3CCCCC3)nc(Br)c3cccnc23)CC1 254134832 QYZIKQXESFCOBG-CTYIDZIISA-N 446.393 4.137 0 1 IIAF CCCC[C@@H](CC)CNc1nc(N2CCC[C@@H](CO)C2)nc2cc(OC)c(OC)cc12 299880589 MNKQDLFBQIJQEC-QZTJIDSGSA-N 430.593 4.484 0 1 IIAF C/C=C\C/C=C/Cc1c([C@@H]2O[C@@H]2C(N)=O)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586988072 XQTPARRSLNIXEK-DTIVBAOMSA-N 426.472 4.142 0 1 IIAF O=C1COc2cc3[nH]c([C@@H]4C[C@H]5CCCC[C@@H]5N4C(=O)Cc4ccsc4)nc3cc2N1 587024470 ANSUISTYPONFNU-CCKFTAQKSA-N 436.537 4.030 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cnc(C(F)(F)F)[nH]c-3n1)N2 587031527 OJULPELVUKPCQJ-AMAGOZFHSA-N 440.476 4.450 0 1 IIAF COc1cnc(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)cc1Cl 587065689 VKCQBRCGPRJAPV-UHFFFAOYSA-N 444.900 4.096 0 1 IIAF O=C(CSCc1nc2cc(C(=O)O)c(F)cc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587113979 OYOBDCNBCJROES-UHFFFAOYSA-N 427.379 4.291 0 1 IIAF COC(=O)c1ccc2nc([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2c1OC 587189992 FQIBSRLFAMDGET-SFHVURJKSA-N 425.485 4.314 0 1 IIAF COc1cc(OC)c2[nH]c(-c3ccccc3NCCNc3ccccc3C(=O)O)nc2c1 587231177 MXEZEZLCHIVCAW-UHFFFAOYSA-N 432.480 4.469 0 1 IIAF COc1nccc(I)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501900 CTVPLEJKKFSRRL-INIZCTEOSA-N 435.261 4.280 0 1 IIAF COc1cc(Br)cnc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547781 RSNPLYCBPDRWBZ-UZLBHIALSA-N 428.238 4.261 0 1 IIAF CCOC(=O)C[C@]1(Cc2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573317 VXBQNSGVKHOPED-DHLKQENFSA-N 436.435 4.428 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)o2)N1 587734260 RJUSAVMJNBMMHY-UOWDBTKRSA-N 436.062 4.409 0 1 IIAF C[C@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587759853 HQSXXZMSNOTPAS-ZBUHCNDUSA-N 441.341 4.121 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OCC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800028 DSGVXSSXALTOLW-YEJXKQKISA-N 436.321 4.328 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(CN3CCOCC3)s2)N1 587847650 LWXXCVRIUPCMKP-HXPMCKFVSA-N 425.367 4.106 0 1 IIAF CSc1ccccc1[C@@]1([C@H]2CC[C@@H](C(=O)O)C2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963035655 SOQNCYBEDRIHFJ-BIBJDHMNSA-N 436.577 4.206 0 1 IIAF O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(N=c2[nH]c3cc(F)cc(F)c3[nH]2)c1 1911581493 CXTBIVDGBDPUAT-UHFFFAOYSA-N 446.504 4.176 0 1 IIAF CC=C(C)C(=O)OCC(=CC)C(=O)OCC(=CC)C(=O)OCC=Cc1ccc(OC)cc1 2356643321 OUUQHEOWYIVKPW-UHFFFAOYSA-N 442.508 4.197 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@]3(CC[C@@]2(C)C(=O)O3)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@@H]1C 2356742518 BPDMFRHJFDLHPQ-MPJDKLLCSA-N 442.508 4.274 0 1 IIAF COC(=O)[C@]1(O)C[C@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2)N1c1ccccc1 263590387 XDMVITRJVPMTHA-OTNCWRBYSA-N 435.907 4.447 0 3 IIAF O=C(O)[C@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)[C@H](c1ccccc1)C1CCCC1 26990107 GXTVIKLCCYDFEL-JWQCQUIFSA-N 443.547 4.243 0 1 IIAF Fc1ccc([C@H]2NC(N3CCN(c4ccccn4)CC3)=NC3=C2CCc2ccccc23)cc1 45302971 WGCPWIKTQUMQID-RUZDIDTESA-N 439.538 4.401 0 1 IIAF Cc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1 95566033 RXLFGSQPSSZKLA-UHFFFAOYSA-N 432.977 4.050 0 1 IIAF CCN(CC)CCCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(F)cc21 96284771 NMGSBNKYPAIWOG-PYCFMQQDSA-N 438.547 4.123 0 1 IIAF CC(C)NC(=O)N1[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]1C2c1ccc(Br)cc1 100088331 GACIVHTYYJCKLV-WOJBJXKFSA-N 446.364 4.358 0 1 IIAF CCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1cc(Br)ccc1OC 104061069 HKQSPORSKTZWCK-UYTDBDHRSA-N 436.310 4.116 0 1 IIAF O=C(O)c1ccc(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)cc1 218249928 RIQZJGHULKQNBC-UHFFFAOYSA-N 443.478 4.049 0 1 IIAF C[C@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@@H]1OCc2cc(C(N)=O)ccc21 473244341 IEEIKXULGHBDHP-GKVSMKOHSA-N 433.527 4.250 0 1 IIAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 586960842 CSIRELBCGXKHRC-YFKPBYRVSA-N 434.241 4.275 0 1 IIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cccnc2[nH]1)OCc1ccccc1 587203499 QWZOKNRUJWCDFE-HXUWFJFHSA-N 430.464 4.059 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@@H]2NC(=O)OCc2ccccc2)N1 587740011 CJAVIVIBJCEYCL-JRQSSSKMSA-N 433.321 4.407 0 1 IIAF CCOc1ccc([C@]2(/C=C/C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587800050 FEDQGDHLLKJSIR-CIYARBFFSA-N 434.305 4.406 0 1 IIAF CCOC(=O)[C@@H](Oc1ccc(Cl)cc1)[C@@]1(C)NCCc2cc3cccc(OC)c3nc21 963027621 AFIHRCQGJQEJGC-VWNXMTODSA-N 440.927 4.268 0 1 IIAF O=C1c2cc(O)ccc2O[C@H](c2ccc(O)cc2)[C@@]12c1c(F)cccc1C[C@@H]1CCCN12 963089279 GOXZGFCOVONMIT-RBWOYHBQSA-N 431.463 4.469 0 1 IIAF Cc1cc2c(cc1O)[C@@H](c1cc3cc(NC(=O)OC(C)(C)C)ccc3o1)N[C@H](C(=O)O)C2 963523528 IKNAUUUJJLGEOS-UWJYYQICSA-N 438.480 4.482 0 1 IIAF CO[C@H]1C[C@@H](n2c(O)nc3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1 1772592200 JDAPKZUDSPQCGU-KDURUIRLSA-N 447.539 4.033 0 1 IIAF Cc1cccc(N2CCN(CCCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C 1857653850 HZPIGJFPWFUMPP-UHFFFAOYSA-N 445.607 4.314 0 1 IIAF CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@@]1(OC(C)=O)[C@@H]2[C@]1(C)CCC2=C(CCCC2(C)C)[C@@H]1C 2356468053 PDURMANURHSGCI-OBUNAPOWSA-N 434.529 4.040 0 1 IIAF C[C@@H](C=C[C@@H](C)[C@@H](C)CO)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356716437 MLGXWUJUDAONDC-HOTJBSNOSA-N 446.672 4.469 0 1 IIAF O=C(c1cccs1)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1 61923895 XLYIKTKCRAYHBJ-QYZOEREBSA-N 428.945 4.060 0 3 IIAF COc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)N[C@@H](CO)Cc1ccccc1 773618 ZYTZYIVKQYKSTC-HXUWFJFHSA-N 446.478 4.490 0 1 IIAF Cc1cc2ncc(S(=O)(=O)c3ccccc3)c(-c3ccc(Br)cc3)n2n1 988004 DUMLYDHJSRWONH-UHFFFAOYSA-N 428.311 4.300 0 1 IIAF C[C@@H](NC(=O)c1ccccc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 1549936 MUCYCKMGKNAYHI-VGOFRKELSA-N 433.529 4.428 0 1 IIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296993 ABLXQKCOONJZPY-IRWQIABSSA-N 425.287 4.111 0 1 IIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@@H](CNCc2cccc(-n3cccn3)n2)C1 13782318 HEKIEZYPSOEEPQ-INIZCTEOSA-N 444.366 4.216 0 1 IIAF O=C(Nc1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27330672 UYAWMLCIDQNGSJ-HSZRJFAPSA-N 433.943 4.168 0 1 IIAF Clc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCCN(C2CCC2)CC1 62225062 HIRXBKGMDOMISH-QHCPKHFHSA-N 436.991 4.024 0 1 IIAF O=C(c1cccs1)N1C[C@H](O)[C@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(Cl)cc1 72134894 DTUWFWFHFNQHKM-QRVBRYPASA-N 428.945 4.060 0 1 IIAF C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4cccc(F)c4)nc3)cc2F)CCN1 95598472 STJPOHAQXFNGCR-KRWDZBQOSA-N 436.506 4.097 0 1 IIAF COC[C@H](C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ncc(C(=O)N(C)C)s2)c1 113755124 FIAQWKMYSOVFCE-INIZCTEOSA-N 437.565 4.252 0 1 IIAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2(C(F)(F)F)CC2)c1 114345127 PAPOXMYYOLMACK-GFCCVEGCSA-N 443.429 4.183 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cnc(OC[C@H]4CC4(F)F)cc3C)C2)cc1 261120540 JLDTVBDAHLEODL-LDQXTDLNSA-N 445.510 4.279 0 1 IIAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc(Br)cc(F)c3[nH]2)c1)N1CCC1 586956034 RIEIFSOUVOMPLT-UHFFFAOYSA-N 444.713 4.179 0 1 IIAF Cc1c(Br)cnc2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc12 586969907 QAXFSMFIRXYANJ-UHFFFAOYSA-N 446.286 4.100 0 1 IIAF N[C@@H](Cc1cccc(Br)c1)c1nc2ccc(I)cc2[nH]1 586983770 IUYVSJVNSPUVQY-LBPRGKRZSA-N 442.098 4.173 0 1 IIAF NS(=O)(=O)c1cccc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c12 587014939 APILSOKZHDBCBK-UHFFFAOYSA-N 425.322 4.308 0 1 IIAF CN1CCN(c2ccc3nc(-c4cc(C(F)(F)F)ncc4Br)[nH]c3c2)CC1 587115910 DTYKYNZNXBHEDF-UHFFFAOYSA-N 440.267 4.158 0 1 IIAF Cc1c(I)cnn1[C@@H](C)c1nc2cccc(Br)c2[nH]1 587181911 HTFYSXXZNIYXJH-QMMMGPOBSA-N 431.075 4.044 0 1 IIAF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587201965 ZZQKBXMITCWEEP-UHFFFAOYSA-N 449.495 4.437 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(Br)c(C)nn1[C@H]1CCCCO1)[C@@H](C2)C3=O 587412259 IEGKKXNEEHVLEA-XBHMSOGKSA-N 433.302 4.150 0 1 IIAF COc1cc2c3c(c1)O[C@](CSc1ncccc1C(=O)O)(c1ccccc1)[C@@H](C2)C3=O 587453270 RCZTVKUJHGMIQV-MHECFPHRSA-N 433.485 4.224 0 1 IIAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2OC)CC(=O)c2ccc3c(c2O1)CCCC3 587524977 OFNJGVUYVZCKKO-RUZDIDTESA-N 440.492 4.015 0 1 IIAF CCOC(=O)C(=O)c1c(-c2c(C)[nH]c(C(=O)OCC)c2C)[nH]c2ccc(F)c(Cl)c12 587632825 ROMYVEKTYMRHHE-UHFFFAOYSA-N 434.851 4.495 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2ccc3c(c2)OCO3)N1 587741387 GZWNFJSAJUUHJF-GIPWTMENSA-N 435.293 4.095 0 1 IIAF COc1cc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc(OC)c1O 587785138 MDPKMWISOQIVPU-UHFFFAOYSA-N 428.080 4.478 0 1 IIAF CCOC(=O)C(=O)C[C@]1(C2CCCCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587796497 KRPHPJHKQIVBBE-LRTDBIEQSA-N 440.353 4.420 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCC(=O)NCc1ccccc1 587862243 JGOAIQFOMONLHR-UHFFFAOYSA-N 431.414 4.314 0 1 IIAF C[C@]1(c2cc(CN3CCCC3)cs2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962706155 WOFJHZVBXRWNAU-PXNSSMCTSA-N 442.478 4.364 0 1 IIAF COc1c(F)cc([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1F 962931885 YXGRKIGQPBGAHG-XUZZJYLKSA-N 441.430 4.334 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2nc(Cc3ccccc3)[nH]c2Cl)N1 962995891 PIJDBNDLFOVNEI-GUYCJALGSA-N 438.261 4.274 0 1 IIAF Cc1ccnc2c1CCN[C@@]21CC(=O)C[C@H](c2ccc(Cl)cc2Cl)[C@H]1n1cncn1 963072703 MZXPEERNASXBJZ-QIJUGHKUSA-N 442.350 4.017 0 1 IIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(C[C@@H](c3ccccc3)Oc3cc(O)ccc32)N1 963216758 CFKUGYIHENXKBR-SCTDOJESSA-N 438.483 4.307 0 1 IIAF COc1cc2ncnc(Nc3cccc(NS(=O)(=O)c4cccs4)c3)c2cc1OC 1772608172 QXUWPMGTRJTVHQ-UHFFFAOYSA-N 442.522 4.253 0 1 IIAF C[C@H](Oc1cccc(Cl)c1)c1nc([C@H]2[C@H](c3ccc(S(N)(=O)=O)cc3)C2(C)C)no1 1857656999 PRKVOXXGZQCNQX-UYHISHBKSA-N 447.944 4.418 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)CO[C@@H](OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]1O 2356457379 NPHCDNCRMLQFFQ-VWBWNGLSSA-N 436.589 4.378 0 1 IIAF CCC(C)=CC(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3CC[C@H]4C(C)(C)[C@H]1C[C@]243 2356720236 UQENJWWSUKCMNY-ABVUAWKLSA-N 446.540 4.062 0 1 IIAF CC1=C[C@H](CNCCN(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(COc2ccc(F)cc2)o1 2356871362 XZYKCQBEGCJHBP-MZKRTTBSSA-N 444.595 4.336 0 1 IIAF CCN(CC)C(=NS(=O)(=O)c1ccc(C)cc1)C(C)=C1SC(=NC(C)(C)C)N1C 4265296 BFFIQRLQJPGQIF-UHFFFAOYSA-N 436.647 4.489 0 1 IIAF biogenic COc1cc2c(cc1OC)[C@@H](C(=O)NCCC1=CCCCC1)[C@H](c1cccnc1)N(C)C2=O 4733092 ILVCRNFJWDIUIB-RPWUZVMVSA-N 449.551 4.016 0 1 IIAF CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@H](C)N2CCCC2)C1 13863721 GXELPJLAYDYLJB-LAUBAEHRSA-N 426.432 4.333 0 1 IIAF O=P(O)(O)C(F)(F)c1ccc(C[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 25996709 ZCRYOGHINJUGNK-FQEVSTJZSA-N 429.363 4.490 0 1 IIAF O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CC2CCCCC2)on1)NCc1ccc(F)cc1 31153343 WHSYOOZKRMDXIU-SFTDATJTSA-N 427.564 4.411 0 1 IIAF biogenic CN(C)CCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21 38940179 XRZURBBBXNHUNO-UHFFFAOYSA-N 429.545 4.375 0 1 IIAF Oc1cccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCN2CCCCC2)c1 82185461 PQZZBQOEXFXKID-UHFFFAOYSA-N 446.530 4.436 0 1 IIAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1CC1CCCCC1)[C@@H](c1ccccc1)CN2 82208756 FSGQYHBSNQUPLS-JOCHJYFZSA-N 448.542 4.356 0 1 IIAF Cc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(C3CCC3)nn4CC(F)(F)F)C2)cc1 82222863 CCPUFOYAZIAPFF-UHFFFAOYSA-N 444.457 4.061 0 1 IIAF O=C(C1CCCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1ccc(Cl)cc1 95667263 CWVGTPWIGWENKJ-DNQXCXABSA-N 438.999 4.462 0 1 IIAF Cc1cc(C)cc(Cn2c(=O)cc(NCc3ccccc3)n(Cc3ccccc3)c2=O)c1 96915390 YHVQBKDPKDQUPM-UHFFFAOYSA-N 425.532 4.336 0 1 IIAF C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@H]1c1ccncc1 103187914 RDWPUQNWCVJXGL-XYZCENFISA-N 446.743 4.115 0 1 IIAF C[C@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@@H](C[C@H](O)c2ccccc2)S1(=O)=O 138536122 SUODWKMMJQIJQB-GQWLDOHISA-N 431.945 4.065 0 1 IIAF CC(=O)N(C)[C@H]1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 146437437 AMYAQFVZBXKFMD-NRFANRHFSA-N 449.624 4.127 0 1 IIAF CC(C)CCC[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 238730751 WQNLWBLMUXYKLK-OIOKHPRSSA-N 434.661 4.445 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 473243800 BJDQQOUROBDUBI-JHACJNOPSA-N 442.600 4.480 0 1 IIAF O=S(=O)(c1cc(-c2nc3cccc(O)c3[nH]2)ccc1Cl)N1CCc2ccccc21 586956719 SZEAMASNOVQSPH-UHFFFAOYSA-N 425.897 4.340 0 1 IIAF CC(C)(SCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)C(=O)O 586960763 ZZTOZMCQLZAJCV-UHFFFAOYSA-N 439.946 4.114 0 1 IIAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 587183768 IRXFUNZUCSKPAW-LBPRGKRZSA-N 431.199 4.429 0 1 IIAF COC(=O)[C@]1(c2cn(C)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343504 UCBDPECYIFAMCC-JYFHCDHNSA-N 445.446 4.450 0 1 IIAF COc1cc2c(cc1O)OC=C(c1ccc(O)cc1)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587410258 WOCSSMHNEHHURB-RUZDIDTESA-N 431.444 4.291 0 1 IIAF CCOC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1cc(Cl)ccc1Cl 587650093 WMEJYUJAQGDRHF-UHFFFAOYSA-N 440.304 4.286 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccncc2)N1 587707278 SQRWXHPICBXCSD-QGHHPUGFSA-N 431.227 4.283 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(C(F)(F)F)cccc12 587710832 FQCIHGLGGWEVAK-RBHXEPJQSA-N 429.211 4.337 0 1 IIAF C[C@@]1(c2ccc(C(F)(F)F)c(Br)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962907127 ZSSZDUNSBWWAHZ-YOEHRIQHSA-N 432.211 4.469 0 1 IIAF CCCc1nnc(-c2ccc([C@@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cc2)o1 962951352 GOSSMYUYMLRSKE-KXBFYZLASA-N 433.842 4.309 0 1 IIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1cncc(Cl)c1 1772623376 RJUGTNWWOVEOEY-UHFFFAOYSA-N 440.975 4.258 0 1 IIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](C)[C@@]23Cc2c(O)cc(C=O)c(C=O)c2O3)C1(C)C 2356841298 NGTQGIQBGFCNOR-DTROHVNFSA-N 428.525 4.495 0 1 IIAF Cc1cc(OCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2Cl)c1 2009657 GIGFMFHIEVBJAV-UHFFFAOYSA-N 430.913 4.279 0 1 IIAF CC(=O)N[C@@H](/C=C/C(C)=C/c1ccc(-c2ccccc2)cc1)[C@H](C)C(=O)N[C@H](C)C(=O)O 13537724 AQMMABVSCIIRQI-NJFSSMHLSA-N 434.536 4.043 0 1 IIAF COc1ccc(O)c(Cc2c(OC)c(OC)c(O)c3c2O[C@@H](c2ccccc2)CC3=O)c1 14584858 GJPUDYANPBNQPG-HXUWFJFHSA-N 436.460 4.421 0 1 IIAF biogenic,in-vitro CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@@H]1CC(=O)NCc1ccc(OC)c(OC)c1 25430186 WCCRRCRRUOOQPL-AZUAARDMSA-N 442.531 4.038 0 1 IIAF biogenic CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2ccc3ccccc3c2)CC1 28703160 AFTDOBSJNHHDAP-VWLOTQADSA-N 429.564 4.144 0 1 IIAF Cc1ccc([C@H](Nc2nsnc2Nc2cccc(C(=O)N(C)C)c2O)C(F)(F)F)o1 40848595 RRCQIPREKQKIMK-AWEZNQCLSA-N 441.435 4.306 0 1 IIAF CC(C)(C)C(=O)CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c1cnccn1 43016769 HHMKNJGZSKBQTL-UHFFFAOYSA-N 439.947 4.238 0 1 IIAF Cc1cccc2nc(-c3ccc(-c4ccc(CN5CCN(CCO)CC5)cc4)cc3)[nH]c12 45228477 BFPDAOYQEPYJOP-UHFFFAOYSA-N 426.564 4.315 0 1 IIAF CN1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)c2)CC1 45324286 UNZVQFYBJFBZQU-UHFFFAOYSA-N 449.620 4.016 0 1 IIAF biogenic Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2C2CCCC2)cc1Cl 82191315 PWUNQJKRMYNETG-AWEZNQCLSA-N 439.947 4.460 0 1 IIAF COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)c3cccnc3)cc2C1 84724762 OOJKFQARQICRJW-FQEVSTJZSA-N 442.924 4.288 0 1 IIAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 95581430 IVNRPSKTRKQRGY-UHFFFAOYSA-N 427.366 4.214 0 1 IIAF O=C(Nc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CCN(c2ccncc2)CC1 96285743 QWOUBGQERORJOW-UHFFFAOYSA-N 431.492 4.244 0 1 IIAF Cn1cc(-c2cc(OCCCCC(=O)O)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144887672 QPJCIFCUWOJZRH-JOCHJYFZSA-N 446.425 4.499 0 1 IIAF CC(=O)c1cc(-c2cnn(CCC(=O)O)c2)cc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 144904203 FGINXPFTGKLCJN-NRFANRHFSA-N 430.382 4.006 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N4CCC(F)(F)CC4)n3)C2)cc1 169709907 BBYXSUAUIYFIGG-LAUBAEHRSA-N 444.526 4.172 0 1 IIAF CC(=O)C[C@H]1OC(=O)C2=C1[C@@H](/C=C/OC(=O)C=C(C)C)[C@]1(C)CC[C@@H](C(C)(C)O)[C@H]2C1 238750296 MVUDXFSQXGOIMY-GAVFLAOFSA-N 430.541 4.034 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCCNCC4)CC3)cc12 261129731 KWWIPKBVKLHGCM-WGSAOQKQSA-N 443.661 4.248 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1 586949913 GKVKYDOQVQESIR-UHFFFAOYSA-N 432.505 4.224 0 1 IIAF COc1cc(/C=C\c2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc1Br 586977716 QUJJTZMAILLRON-DAXSKMNVSA-N 428.330 4.337 0 1 IIAF CCOc1ccccc1[C@@](N)(c1nc2cc(Br)c(C)nc2[nH]1)C(F)(F)F 587092355 KOZIIOQMPZWTPS-MRXNPFEDSA-N 429.240 4.192 0 1 IIAF OC1(c2nc3c(Br)cnc(Br)c3[nH]2)CCC(C(F)(F)F)CC1 587126002 IUJBJZSGQGNUHO-UHFFFAOYSA-N 443.061 4.423 0 1 IIAF COC(=O)c1cc2[nH]c(-c3cc(Cl)cc(I)c3)nc2cc1OC 587183292 WXBNVGKRDHDYCK-UHFFFAOYSA-N 442.640 4.283 0 1 IIAF CC(C)CCOc1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2cc1Br 587256890 TWDRAZMTGDZJMH-CQSZACIVSA-N 440.382 4.352 0 1 IIAF CCC[C@]1(/C(=C\N(C)C)C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338360 PQJCJAHIZKREGA-NWXULILBSA-N 441.499 4.438 0 1 IIAF C[C@]1(c2ccc(N3CCOCC3)c(N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344326 NKGGPTGYRFOUJV-AOYPEHQESA-N 448.494 4.224 0 1 IIAF CC(=O)Nc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587576057 DZQVRWFNFZDFLV-WIOPSUGQSA-N 447.443 4.073 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587777011 YJEWDVFHLHBXPG-VPPZWFAISA-N 425.342 4.205 0 1 IIAF CCOc1ccc([C@]2(/C=C\C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587802448 SAWBROACXLKHAJ-QCZWTNHNSA-N 434.305 4.406 0 1 IIAF F[C@@H]1CCN(CCOC[C@@H]2[C@H]3CN(c4ncnc5scc(-c6ccccc6)c45)C[C@H]32)C1 653762272 WUXNGNKVPHAHCJ-ZRNYENFQSA-N 438.572 4.101 0 1 IIAF CCOC(=O)Nc1ccsc1[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962702123 LECISIWNBDOTTD-KBPBESRZSA-N 432.395 4.163 0 1 IIAF COc1cccc2cc3c(nc12)[C@]1(C=C(C(F)(F)F)N(C)C=C1Br)NCC3 963059732 UISUHXISRPBOJG-GOSISDBHSA-N 440.263 4.212 0 1 IIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccccc2)(c2ccncn2)N1 963177020 CGRXZPQQTPIISN-YLJYHZDGSA-N 433.817 4.040 0 1 IIAF CC(C)Nc1nc2c(nc1N1CCC([C@H](F)c3ccc(F)cc3F)CC1)CCN(C)C2 1772616292 LNHWNOWSQBYDGD-NRFANRHFSA-N 433.522 4.490 0 1 IIAF Cc1cc(Cc2ccc(F)cc2)c(=O)n([C@H](C)C(=O)Nc2ccc(Br)cc2)n1 1857536255 XLWYQIBXRHNRRJ-CQSZACIVSA-N 444.304 4.244 0 1 IIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(F)(F)C(=O)NC)cc21 1857612440 IDVGJIGREYXYMI-UHFFFAOYSA-N 435.474 4.178 0 1 IIAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N)n1 1857644330 FKONWDUEJYSGTF-UHFFFAOYSA-N 440.935 4.009 0 1 IIAF C[C@@H](C[C@H]1NC(=O)C(=C[C@@H](C)C(Cl)(Cl)Cl)N(C)C1=O)C(Cl)(Cl)Cl 2356574903 SQXOACQRLIPUKW-XLPZGREQSA-N 445.001 4.230 0 1 IIAF C[C@@H]1CCC[C@@H](C)N1CCCCN1C(=O)[C@@H](c2cccc(C(=N)N)c2)Oc2ccccc21 12355233 BRWFSWSBQBVMOE-KHCICDEESA-N 434.584 4.480 0 1 IIAF CC[C@@H](C)[C@@H]1CCCc2c1nn(-c1ccc(F)cc1)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13833988 DAFUDGKDVLOKKI-NLTCVUAPSA-N 430.520 4.077 0 1 IIAF CCN1c2ncccc2C(=O)Nc2c(C3OCCCO3)cc(-c3cccc(OC)c3)nc21 14943461 LAHXXIPZWMYMRB-UHFFFAOYSA-N 432.480 4.311 0 1 IIAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCC(=O)O 26572801 HTBYRUMURVKPFJ-MOPGFXCFSA-N 426.513 4.010 0 1 IIAF CCCC1(C)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)C1 27193271 AYTRJXMMVKNXDR-UHFFFAOYSA-N 442.629 4.154 0 1 IIAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)c3ccncc3)C=C2C)cc1 30880612 YRMKVCMHYHADLS-LSQMVHIFSA-N 449.595 4.381 0 1 IIAF biogenic Fc1ccc(-c2cnc(C3CCN(c4ncnc5nc[nH]c45)CC3)[nH]2)cc1C(F)(F)F 43204099 MHGPJIHGGLSWFD-UHFFFAOYSA-N 431.397 4.285 0 1 IIAF COCCN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1 52961874 CJVSJNDBBZIPFI-UHFFFAOYSA-N 434.588 4.449 0 1 IIAF Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccn3)[nH]c2n1 95587048 CYPPOEGHMPBJMF-UHFFFAOYSA-N 427.281 4.366 0 1 IIAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OC/C=C/I)[C@@H](c1ccc(Cl)cc1)C2 169360878 FKTFVZQHVASJNO-WOCWSPLXSA-N 445.728 4.398 0 1 IIAF COc1ncccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695859 QCWKXUNELBCBBI-YADHBBJMSA-N 432.476 4.239 0 1 IIAF C[C@@]1(c2sc(-c3cncc(C#N)c3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1 217743723 LFYVWDBBKHUQRB-IBGZPJMESA-N 449.001 4.039 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2c(S)nc(S)nc2[nH]1)c1cccc(Cl)c1 587070119 FKAYFMNWRZSXIT-NSHDSACASA-N 437.978 4.392 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2cccc(C(=O)O)c21 587479921 DCGPVMJOHBUWBM-AREMUKBSSA-N 428.440 4.496 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(I)c[nH]1 587570268 NYVCCRUZEVXRBW-YJBOKZPZSA-N 433.201 4.028 0 1 IIAF O=C(O)c1ncccc1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589632 WFOMWMLPNUBKCL-RLWLMLJZSA-N 439.423 4.391 0 1 IIAF Cc1nn(C)cc1C(=O)c1c(C(F)(F)Cl)[nH]c2c1c(Br)cc1n[nH]cc12 587621308 ADFJFQMILGSSCF-UHFFFAOYSA-N 442.651 4.368 0 1 IIAF Cc1c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1ccc(F)cc1 587735869 VIYNLCYIKGVUEF-PRWKNARSSA-N 433.300 4.414 0 1 IIAF COC(=O)c1cccc2c1c([C@@H]1N[C@@H](C)Cc3cc(Br)c(F)cc31)cn2C 587760385 YBSJJZQWGODSIW-PRWKNARSSA-N 431.305 4.490 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587765457 CLSHJWYGYPCAJX-HCXKKKSKSA-N 425.342 4.347 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587804817 BYZZWEJKWAOING-OYMPBJRDSA-N 436.321 4.184 0 1 IIAF CCOc1cc(CC(C)=O)c(OCC)n1-c1cc(Br)cnc1Br 587939589 GVNMQPSFVFQALU-UHFFFAOYSA-N 446.139 4.326 0 1 IIAF CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1ccccc1 653799598 NQJVSNLXUDSRRU-UHFFFAOYSA-N 430.614 4.148 0 1 IIAF CC(C)(C)OC(=O)N1CCC(F)([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)CC1 962729675 JDNLNQYGPZVSJS-HZPDHXFCSA-N 430.442 4.113 0 1 IIAF C[C@@]1(c2cn(-c3ccc(Cl)cc3)c(=O)nc2O)c2ccc(F)cc2C[C@H]2CCCN21 963115698 XJFWOHJXAJCQGA-JPYJTQIMSA-N 425.891 4.015 0 1 IIAF CS(=O)(=O)c1n[nH]c(-c2cc(F)c(COc3ccc(Cl)c(Cl)c3)cc2F)n1 1857637332 BXDJYBWEAVGZJB-UHFFFAOYSA-N 434.251 4.039 0 1 IIAF Cc1ccc(N2CCN(C(=O)[C@@H]3CCC(=O)N(Cc4ccc(Cl)cc4)C3)CC2)c(C)c1 12308069 PVSFRQQWBIHKMA-OAQYLSRUSA-N 439.987 4.044 0 3 IIAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOc2ccccc2)c1 4051716 OXIFOWSTVURSQY-UKILVPOCSA-N 430.504 4.372 0 1 IIAF COc1cc2ncn(-c3cc(OCc4ccccc4Cl)c(C(N)=O)s3)c2cc1OC 40407002 WRWFZZDBIJLBIJ-UHFFFAOYSA-N 443.912 4.436 0 1 IIAF CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC(C)(C)CO)nc21 40863170 UDXYMFCZYOENPH-UHFFFAOYSA-N 431.544 4.264 0 1 IIAF Cc1cccc(C)c1C(=O)N1CCC(N2CC(N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 40892385 BHFXEBKFOZSPDF-UHFFFAOYSA-N 445.607 4.031 0 1 IIAF C[C@H](C(N)=O)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2c1=O 43075037 VAGQFUYFCXXJAL-LYTYMJBXSA-N 441.959 4.246 0 1 IIAF CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1 63539871 UVLOSTAZXZSNCP-UHFFFAOYSA-N 434.935 4.245 0 1 IIAF C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(=O)O)cc1)CC2)c1ccc(C(=O)O)cc1 66156636 YLFVRNLKYCWFNL-INIZCTEOSA-N 444.487 4.137 0 1 IIAF Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1 72184139 NQBASSXPLSDNHE-UHFFFAOYSA-N 426.520 4.480 0 1 IIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1 95874723 MNVKTPNSCZKPGU-OYUWMTPXSA-N 441.575 4.122 0 1 IIAF O=C(Nc1cc(F)ccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2CC1CCCC1 95894238 WTRKDMMOUQDFDS-ZLNRFVROSA-N 427.495 4.336 0 1 IIAF Cc1c(CC(=O)O)c(-c2ccccc2)nn1S(=O)(=O)c1ccc(Cl)c(Cl)c1 96270518 NPMNNLFJMABDLG-UHFFFAOYSA-N 425.293 4.029 0 1 IIAF OC[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3ccncc3)CCCCN21 100124485 DHRZOFWSMUHDRO-PVHODMMVSA-N 431.555 4.312 0 1 IIAF COCCOc1cccc(Nc2ncc(F)c(Nc3cccc(OCCOC)c3)n2)c1 114327569 DMDYDHPJGDALMR-UHFFFAOYSA-N 428.464 4.153 0 1 IIAF CN(c1ncc(Cl)cn1)[C@@H]1CCc2c(c3cc(C(F)(F)F)ccc3n2CC(=O)O)C1 118879420 OQSSMUKLLVMTGW-CYBMUJFWSA-N 438.837 4.182 0 1 IIAF COc1cc([C@@H]2OC[C@@H]3[C@H]2c2cc(O)cc(O)c2[C@H]3c2ccc(O)c(OC)c2)ccc1O 145667825 DWJZQZKBYPWGQS-SBGYWMCSSA-N 436.460 4.143 0 1 IIAF O=C(Nc1ccc(C(=O)N2CCC[C@]3(CCCN3)CC2)cc1)N1Cc2ccc(F)cc2C1 166793560 GHFKDACODQNORK-RUZDIDTESA-N 436.531 4.122 0 1 IIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(Cl)cc1 169350264 QGOOQKIRLCMCRB-VPPOCLQFSA-N 430.928 4.324 0 1 IIAF CCC(CC)OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707250 BEIXAPVCVCRGNU-FQEVSTJZSA-N 446.551 4.319 0 1 IIAF COc1ccccc1-c1cc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cnc1OC 261095013 FFPGCWBBGYYNIS-IBGZPJMESA-N 440.883 4.365 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cc(OC[C@H]4CC4(F)F)ncc3C)C2)cc1 261165429 RUYOJCHKNFRHAJ-SCWSEQNSSA-N 445.510 4.279 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587086449 KOXGLEALBBHKBI-VOTSOKGWSA-N 434.718 4.401 0 1 IIAF CN(C)S(=O)(=O)c1ccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c2c1 587125014 ZNPPVASEFSRCAO-UHFFFAOYSA-N 445.488 4.145 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CCS(=O)(=O)c3c(F)cccc32)[C@H]1c1ccc(F)cc1 587332736 JSVPNFMLOCHTHT-REWPJTCUSA-N 442.439 4.102 0 1 IIAF COC(=O)[C@@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517783 UZBFNTZDJCXCFW-JWQCQUIFSA-N 443.540 4.090 0 1 IIAF CN(C)c1cc(Br)cnc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539191 DNIQUAQIGBOMML-UTKZUKDTSA-N 441.281 4.319 0 1 IIAF C[C@@H]1CN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)C[C@@H](C)O1 587580649 CLMHWHLJTSUAMT-MILSVTIGSA-N 432.476 4.104 0 1 IIAF O=C([C@@H]1CCN1Cc1ccccc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656154 GRKGTGIHLDNUDA-QFIPXVFZSA-N 431.442 4.256 0 1 IIAF COC(=O)Cn1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587758052 PFHVDZDDHJLMEG-XUSGNXJCSA-N 431.305 4.340 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587804190 CSCRUEXSBASOLF-LEXZLQQCSA-N 432.333 4.492 0 1 IIAF CCOC(=O)C[C@@]1(c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806274 HFSNNGMFQGVXRR-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(CO)OC=C2OCc2ccccc2)N1 587832932 LRCRMZLKGVGPNR-RCDICMHDSA-N 446.316 4.282 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)O)C3(C)C)N1 587841960 SPNBUSJOROSHGW-DZUZHBOMSA-N 446.382 4.032 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12C=C(Br)CCC2 963134161 CWDXCGATJNCBTF-YVEFUNNKSA-N 429.336 4.048 0 1 IIAF Cc1cc2c(cc1O)[C@@](c1ccc(C3OCCO3)cc1)(C1CCCCC1)N[C@H](C(=O)O)C2 963471274 NCQUMFONHBSJSW-NVQXNPDNSA-N 437.536 4.169 0 1 IIAF CN1CCc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2C1 1772608795 GZJWUTGKWXOMFU-OAQYLSRUSA-N 431.506 4.244 0 1 IIAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cccc(-c3ncc[nH]3)c2)CC(F)(F)C1 1772617181 YZGSHQPNXMIFTG-INIZCTEOSA-N 444.869 4.466 0 1 IIAF CCn1c2ccccc2c2cc(N[C@@H]3CCCC[C@@H]3C(=O)NCCN3CCOCC3)ccc21 1857638728 AMEXPSXAMSNVBP-LADGPHEKSA-N 448.611 4.234 0 1 IIAF O=C(NS(=O)(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1)c1ccc(Cl)s1 1857656355 BFQGSKVNFAPTQK-RBUKOAKNSA-N 446.937 4.006 0 1 IIAF O=C1C(=O)N(CCCCCCCCN2C(=O)C(=O)c3cc(F)ccc32)c2ccc(F)cc21 1857770248 SWLRQRYLFCSIHO-UHFFFAOYSA-N 440.446 4.064 0 1 IIAF CC1=C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@@H](C(C)C)C[C@H]1Cc1nc2cccnc2[nH]1 2356487428 AQJIAWJOXLGSBF-IPMKNSEASA-N 440.588 4.362 0 1 IIAF C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCc5ccccc5C4)c23)C1 25462823 JIKBHWASDAAJSZ-KRWDZBQOSA-N 434.609 4.211 0 3 IIAF O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2Cc2ccccc2)CN1C1CCCCC1 597307 XVSLNTDBKHTIOS-UHFFFAOYSA-N 438.531 4.500 0 1 IIAF C[C@H]1C(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)=Cc2ccccc21 13601770 KPFNWYVWLUHPGO-OYLFLEFRSA-N 425.463 4.258 0 1 IIAF C[C@@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 14976840 DKJFEFWRUFUJLQ-OAHLLOKOSA-N 427.366 4.214 0 1 IIAF O[C@@H]1CCCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927541 FEVPYBAQJXRXBI-RCZVLFRGSA-N 444.566 4.240 0 1 IIAF COc1cccc(OC)c1OCCNC[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1 26743969 PUAAUDBUJSSOLX-CJFMBICVSA-N 433.504 4.305 0 1 IIAF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccc(Cl)cc1 29205060 YABFYZFAQGOUQI-CLAROIROSA-N 427.928 4.134 0 1 IIAF CCCC[C@@H](CC)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1 40393702 APENDEQPOLZBTG-POYKEPLOSA-N 444.446 4.406 0 1 IIAF CC(C)[C@@H](NC(=O)c1ccc(F)c(O)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 96272189 UXSRMTHSJBDFOX-OAQYLSRUSA-N 432.923 4.345 0 1 IIAF CC(C)C[C@H](CNC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)CC(=O)O 146678036 LIPLTYRTHVKYLT-INIZCTEOSA-N 447.491 4.471 0 1 IIAF COC(=O)c1c(-n2c(O)cc(Sc3ccccc3C(=O)O)c2O)sc2c1CCCC2 169691791 CEIWAOVIPSPEQW-UHFFFAOYSA-N 445.518 4.465 0 1 IIAF Cc1ccnc(NC(=S)N2C[C@@H]3CN(c4ncc(C(F)(F)F)cc4Cl)C[C@H]3C2)c1 198797740 QSNFQSQKKDHHNF-STQMWFEESA-N 441.910 4.222 0 1 IIAF CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccccc3)C2)N=C1N 200293950 CVFJREHWBIUNGJ-UNIVCBNLSA-N 438.616 4.251 0 1 IIAF CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1F 200525152 NEEKIVKPSARQCC-UHFFFAOYSA-N 446.910 4.358 0 1 IIAF C[C@H]1c2nnn(-c3ccc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218464395 ZPEAJJRRWRCWQG-JTQLQIEISA-N 439.800 4.233 0 1 IIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586965239 UQASCGTYBMSVGL-UHFFFAOYSA-N 439.442 4.178 0 1 IIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(Cl)nc2[nH]1 586977833 JJBNFCFVPGZEEF-VIFPVBQESA-N 446.530 4.084 0 1 IIAF Cc1c(Br)cnc2[nH]c(Cc3csc(NC(=O)c4cccs4)n3)nc12 587019605 PDGFKRPBSADSOK-UHFFFAOYSA-N 434.344 4.390 0 1 IIAF O=C(c1ccccc1)c1ccc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2c1 587126954 JEWGUJHTYRQGDR-UHFFFAOYSA-N 431.395 4.149 0 1 IIAF COc1ccc(-c2nc3c(F)cnc(Br)c3[nH]2)c(I)c1 587180691 XBPPEYXCJYDKSH-UHFFFAOYSA-N 448.033 4.140 0 1 IIAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(OC)nc1OC 587342139 ZBGXZWBSDUJVCQ-RDPSFJRHSA-N 439.439 4.226 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccncc1)(c1cncc(Br)c1C)[C@@H](C2)C3=O 587420627 YLSCMRTXKNRGJB-AOMKIAJQSA-N 437.293 4.247 0 1 IIAF COc1ccc([C@@]2(CCN(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F 587559344 WLAABYDLSLYUOT-RCZVLFRGSA-N 437.467 4.349 0 1 IIAF C[C@@]1(c2cccc(NC(=O)CCC(=O)O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576828 IMLOJCLRSCBSMF-RDGATRHJSA-N 447.443 4.073 0 1 IIAF O=C(COc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)NCC1CC1 587580202 ROHXQBKXRWIWAT-OZXSUGGESA-N 445.471 4.000 0 1 IIAF CC(=O)Nc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587739541 ANKLTMGLMFHBBC-LAJNKCICSA-N 449.320 4.189 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3C[C@@H](O)[C@@H](C2)N3Cc2ccccc2)N1 587772496 VPHIPLDQHYJOEC-HPGHQZHHSA-N 445.376 4.116 0 1 IIAF CCOC(=O)C(=O)C[C@]1(C2CCCCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587796498 KRPHPJHKQIVBBE-YEJXKQKISA-N 440.353 4.420 0 1 IIAF CCOC(=O)[C@]1(CC(=O)C2CCCCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587800769 YYUVKSZCUODEJI-LRTDBIEQSA-N 440.353 4.420 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1cnn(CCOC)c(=O)c1Cl 587855674 QBDYEZJCWILCSZ-UHFFFAOYSA-N 443.718 4.101 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(C=COC=C3OCc3ccccc3)N12 962677252 ZPOUSTPEVAUQBL-FTJBHMTQSA-N 428.488 4.131 0 1 IIAF CC(=O)Oc1cccc([C@]2(C(F)(F)F)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962729723 JYBLWKHJCXGOJX-AEFFLSMTSA-N 431.332 4.064 0 1 IIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)C(C)(C)O 962994739 NSTXONUUNVWXRC-DEOSSOPVSA-N 445.943 4.001 0 1 IIAF Cn1c([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)nc2ccc(Cl)cc21 963133830 CPAQZSMIESIOSB-HUUCEWRRSA-N 448.932 4.019 0 1 IIAF CN(C)C(=O)Oc1ccccc1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178189 KLJDFBXPXPNURI-NVXWUHKLSA-N 442.821 4.108 0 1 IIAF CCOC(=O)c1ccc([C@@]2(c3cccc(C4OCCO4)c3)NCCc3ccc(O)cc32)cc1 963339795 CCCGUBCRTRXZGS-MHZLTWQESA-N 445.515 4.052 0 1 IIAF O=C(Nc1ccccc1)c1cc2n(n1)CCCN(C(=O)c1occc1-c1ccccc1)C2 1772601004 ANTDQUKPDQIHCT-UHFFFAOYSA-N 426.476 4.442 0 1 IIAF NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(SC2CCCCC2)cc1Cl 1857544098 IHQUXGSVVLEKAV-UHFFFAOYSA-N 439.002 4.342 0 1 IIAF COc1cc(C2=NN(C(C)=O)[C@@H](c3ccc(Br)cc3)C2)cc(OC)c1OC 1857552587 RKFUVEHZDQARIY-QGZVFWFLSA-N 433.302 4.173 0 1 IIAF C[C@H]1C[C@@H]1Nc1nc2cnncc2nc1N1CCC([C@@H](F)c2ccc(F)cc2F)CC1 1857562298 PKDNLNDFAUCPDP-CYFODOTGSA-N 428.462 4.446 0 1 IIAF C[C@H]1CC[C@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32CO)N(C)C1 2356442877 STCDFEAJLQERQV-NNEPHVOCSA-N 445.688 4.236 0 1 IIAF CC(C)(O)[C@H]1Cc2c(cc3oc(C4(O)CCCCC4)cc(=O)c3c2OC2CCCC2)O1 2356735380 SCWVXLVVSKGCKF-HXUWFJFHSA-N 428.525 4.341 0 1 IIAF O=C(CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21)NCc1ccco1 3055940 NRQVVVSFGCSTQQ-UHFFFAOYSA-N 442.302 4.087 0 3 IIAF Cc1cc(-c2c(F)cc3c4nn(CCN(C)C)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1 598539 PGJDQMYHNOXAEZ-UHFFFAOYSA-N 437.494 4.156 0 1 IIAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)Oc1ccccc1)[C@@H](c1ccc(I)cc1)C2 13725265 YGQAUDOSACJSSX-NBYUQASBSA-N 447.316 4.463 0 1 IIAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@@H]3Cc4cccc5c4[C@]2(CCN3CC2CC2)[C@@H]1O5 28520685 GJFLZGCDXSDABO-NWLKPOKESA-N 443.587 4.477 0 1 IIAF CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(CO)cc6)ccc45)nc23)CC1 40913365 XJMUQSPFRGDRSM-UHFFFAOYSA-N 438.535 4.017 0 1 IIAF CC(=O)OC[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]3C(=CC[C@@H]21)CO[C@H]3O 58590954 JEKWLYYGSPKXIZ-FVIMVWJTSA-N 446.628 4.461 0 1 IIAF CCc1ccc([C@@H]2C[C@H](OC(=O)Nc3ccccc3)CN(C(=O)N3CCOCC3)C2)cc1 68246385 SPOGVGYDCOOOPI-GGAORHGYSA-N 437.540 4.108 0 1 IIAF Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3cc4ccccc4[nH]3)c(=O)oc12 72173096 IYAVNIWKISYUQQ-UHFFFAOYSA-N 431.492 4.308 0 1 IIAF Cc1ccc(-c2nc3c(NCc4cccs4)ncnc3n2CCCN2CCCC2=O)o1 82190498 QWIDQXHQRWXXGC-UHFFFAOYSA-N 436.541 4.081 0 1 IIAF N=C(N)c1ccc2nc(-c3cccc(-c4nc5ccc(C(=N)N)cc5s4)n3)sc2c1 84654002 HKMHXZMUFSJTFW-UHFFFAOYSA-N 429.534 4.203 0 1 IIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95708299 NIUKXYPSENZWPA-UMEGOILYSA-N 449.595 4.001 0 1 IIAF CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@@H]1C5 100948883 SFSHJEFDHGWFLD-QWMXJGQVSA-N 447.575 4.183 0 1 IIAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 110785270 NIVFRLYMGINQKI-DHIUTWEWSA-N 428.488 4.370 0 1 IIAF Cc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4ncc(C)s4)nn(C)c3n2)cc1 117512651 OWFVNBHKYXWMAX-INIZCTEOSA-N 435.553 4.273 0 1 IIAF O=C1O/C(=C\Cn2cc(C3CC3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1 169328366 VWFSPIXTNHOKMI-XKZIYDEJSA-N 429.476 4.241 0 1 IIAF COc1cc(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cnco1 207702284 PQNYFTDDIUVFBF-UHFFFAOYSA-N 441.528 4.354 0 1 IIAF Cn1cc(-c2ccc3nc(NC(=O)c4ccccc4)c(F)n3n2)c(-c2ccc(F)cc2)n1 220890160 BVUOIKUXEHETSL-UHFFFAOYSA-N 430.418 4.327 0 1 IIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4[C@@H](OC(C)=O)CCC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]2(C)C1 238747150 YHEDLQVUZPGLFG-LSEOBMIZSA-N 434.573 4.434 0 1 IIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cccc(C(=O)O)c2[nH]1 587141289 NZDSTUNQAWGFTK-MRXNPFEDSA-N 439.896 4.119 0 1 IIAF COc1ccc(C(=O)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587440945 DJQABEPMTMLQGQ-QFQXNSOFSA-N 430.456 4.238 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2cccnc2)N1 587706487 QKEJYAHVVBGWHF-DYZYQPBXSA-N 431.227 4.283 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OCc3ccccc3)C2)N1 587765826 DODKGTCPYWEUGR-SZNDQCEHSA-N 433.321 4.360 0 1 IIAF CCS(=O)(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587845836 BNTBQXYQPNDLSY-CWTRNNRKSA-N 426.351 4.180 0 1 IIAF Cc1nc2scc(C3CC3)n2c1[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962630542 FDNFSXZWLTXIPS-HYBUGGRVSA-N 432.549 4.318 0 1 IIAF C[C@]1(c2ccc3nc(O)sc3c2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962931880 YTJZHTHAAMCBEV-GBXCKJPGSA-N 448.500 4.362 0 1 IIAF CCCC[C@@H](COCC(=O)OC(C)(C)C)NC(=O)C(=O)CCCCc1ccc(OC)cc1 1772593275 ATHAPIMHHXHHNE-FQEVSTJZSA-N 449.588 4.010 0 1 IIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cncc(C4CC4)c3)c2)CC1 1772607126 OLRAHQYWAUGTFY-UHFFFAOYSA-N 434.584 4.338 0 1 IIAF CC(=O)c1ccc(N(Cc2cn(-c3ccccc3C)nn2)S(=O)(=O)c2ccccc2)cc1 1772651988 HRQHPGJDENHCEQ-UHFFFAOYSA-N 446.532 4.174 0 1 IIAF CCCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)cc2)c2c(N)ncnc21 1857543728 QXABBCNGVAKXNW-UHFFFAOYSA-N 433.516 4.442 0 1 IIAF COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1857656760 IHDOQJSIJLUTET-UHFFFAOYSA-N 444.940 4.122 0 1 IIAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@]1(C)C3=C(CC[C@H]12)CN(CCc1cnc[nH]1)C3=O 2356485023 PMVWGQVWJXGXMI-ZGTHKHSNSA-N 425.573 4.198 0 1 IIAF CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)NC(=O)N1CCCC(=O)O 13125843 WICXESXIFJBBJC-NRFANRHFSA-N 442.899 4.289 0 3 IIAF CCCS(=O)(=O)NC(=O)c1cc(COc2ccc(-c3ccc(OC)cc3)cc2)c(C)o1 3962733 RWRSWFAJDQNKLU-UHFFFAOYSA-N 443.521 4.312 0 1 IIAF c1ccc2c(CCN3CCC(CNCCCCNCC4CCNCC4)CC3)cccc2c1 13836724 ASAQFXDTIFUGPH-UHFFFAOYSA-N 436.688 4.053 0 1 IIAF c1ccc([C@@H](c2cccnc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 26504864 WOQKQQKRKFQPGK-VWLOTQADSA-N 447.546 4.122 0 1 IIAF COc1ccc([C@H]2Sc3c(ccc(Cl)c3Cl)N(CCN(C)C)C(=O)[C@@H]2O)cc1 27732661 IJGMQGJBRDNOQJ-QZTJIDSGSA-N 441.380 4.105 0 1 IIAF CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1 27738146 MHBQXUPSZPCWGB-NZQKXSOJSA-N 428.532 4.191 0 1 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SC[C@H](C)O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 27989987 GJDCLEKEHAGYTF-JBHPKPCESA-N 440.646 4.461 0 1 IIAF CC(=O)N1CCN(Cc2cc(Sc3cnc(Nc4ccccn4)s3)ccc2C)CC1 29038340 MHUZXPHMBFANQR-UHFFFAOYSA-N 439.610 4.405 0 1 IIAF C=Cc1cc(CNC(=O)CCc2ccc(C(C)(C)C)cc2)cc(F)c1NS(C)(=O)=O 36478554 RBPBPFPXRVHGDO-UHFFFAOYSA-N 432.561 4.387 0 1 IIAF O=C1OC2(CCC(C(=O)Nc3ncc(-c4ccccc4CF)cn3)CC2)c2cnccc21 45317685 ZVWLCMUSZSGIMH-UHFFFAOYSA-N 432.455 4.203 0 1 IIAF FC(F)(F)c1nc2c(N3CCN(CCc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 45498544 KHUYCZXMBQZYJY-UHFFFAOYSA-N 446.502 4.485 0 1 IIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H]1c1cc(C3=CCCCC3)ccc1N[C@H]2CO 95599346 OISKMIDGBWGEMM-OEOAZWSVSA-N 442.556 4.321 0 1 IIAF CCN(Cc1ccc(C(=O)NCc2ccc(CCC(=O)O)cc2)cc1)C(=O)c1ccccc1 96929003 GVASITVDTNQAOG-UHFFFAOYSA-N 444.531 4.296 0 1 IIAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](N3CCCCC3)[C@@H]2C)OCO4)cc(OC)c1OC 105518666 QBHMXIRXGGQMKW-GKLUMCFYSA-N 441.524 4.414 0 1 IIAF O=C1C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(CCc3ccc(Cl)cc3)c2N1 299868644 RZOAEXFRLBULOG-OAQYLSRUSA-N 427.291 4.013 0 1 IIAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ccc(I)cc2[nH]1 586918734 ZYFOBEPDAZECPB-LIRRHRJNSA-N 432.261 4.384 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1 586979947 YWCDKQQRFOPWCW-UHFFFAOYSA-N 443.754 4.119 0 1 IIAF CC(=O)N[C@H](Cc1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccc(Br)cc1 586986667 ZFQDVFKCRJBXBY-LLVKDONJSA-N 428.117 4.447 0 1 IIAF Cc1nc(NCCCC(=O)O)sc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586992950 BXHBMCWKNYRTFA-UHFFFAOYSA-N 445.500 4.860 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3sc(C)nc3C)[nH]c2c1 587012534 SHAHRBYUOWZTLP-UHFFFAOYSA-N 428.539 4.036 0 1 IIAF COc1ccc(-c2nc3c(Br)ccnc3[nH]2)c(I)c1 587178838 MROZBZPQNWTPAZ-UHFFFAOYSA-N 430.043 4.001 0 1 IIAF CN1CCN(c2ccc3nc([C@H](c4ccccc4)N(C)C(=O)OC(C)(C)C)[nH]c3c2)CC1 587191673 XBBMAPSRKUCFGO-QFIPXVFZSA-N 435.572 4.271 0 1 IIAF CCCOc1cc2nc([C@]3(N)CCc4cc(OC)ccc4C3)[nH]c2cc1Br 587246021 CMPBMYCEHHNLBM-NRFANRHFSA-N 430.346 4.466 0 1 IIAF COc1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc1C(F)(F)F 587275455 BABXPPDYFAWCJE-UHFFFAOYSA-N 430.176 4.341 0 1 IIAF CN1C(=O)CS/C1=C/[C@@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587620090 XBYVITPTNMJBCF-QRVQONDESA-N 425.506 4.185 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(CC(=O)c2ccccc2)N1 587826507 HQLNNCPGJQULIS-ZSEKCTLFSA-N 434.305 4.456 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](C(=O)C(=O)O)[C@H]1CC[C@@]2(C)C1(C)C 587826846 JMBFEHVYKDSGSJ-TXGQBCDESA-N 438.337 4.044 0 1 IIAF Cc1ccccc1[C@@]1(/C=C2\NC(=O)CS2)N[C@H](C)Cc2cc(Br)c(F)cc21 587857125 KFAOCAZQLYUPGN-KIWUZDCKSA-N 447.373 4.379 0 1 IIAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)s1 653864171 UIHMDTBRENUSSC-UHFFFAOYSA-N 427.309 4.283 0 1 IIAF CCCc1nnc(-c2ccc([C@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cc2)o1 962951349 GOSSMYUYMLRSKE-DNVCBOLYSA-N 433.842 4.309 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc(Br)c(Cl)o2)N1 962992762 MHGOVZSVVCZYEZ-UFBFGSQYSA-N 427.028 4.315 0 1 IIAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=N)[C@@](C)(F)CC3(F)F)c2)c(C)c1 1772604565 GTKWFLVMGQRFRG-VQTJNVASSA-N 438.425 4.339 0 1 IIAF Nc1c(C(c2cccc(F)c2)c2c(N)c3ccccc3oc2=O)c(=O)oc2ccccc12 1857565213 CLHUMTAJWKTWFN-UHFFFAOYSA-N 428.419 4.383 0 1 IIAF CC1CCN(c2ccnc(Nc3ccc(OCCCN4CCSCC4)cc3)n2)CC1 1857596861 DPYQPSQSEYBTFH-UHFFFAOYSA-N 427.618 4.274 0 1 IIAF CCCNC(=O)Cn1ccc2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21 1857631757 UJBVDRITFRKAOO-UHFFFAOYSA-N 433.581 4.178 0 1 IIAF C[C@@H]1CC[C@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32CO)N(C)C1 2356442878 STCDFEAJLQERQV-SUGMWEEJSA-N 445.688 4.236 0 1 IIAF CC1(C)C[C@H](NC(=O)Cc2cccs2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@H]12 2356845794 OHLXETBRHWRDQW-PXTBKIQTSA-N 446.657 4.145 0 1 IIAF CC1(C)C[C@H]2C[C@@](C)(C1)[C@@H]1N2[C]2Nc3ccccc3C=C2CC12C(=O)OC(C)(C)OC2=O 2356867970 CBAPUHQNSXFCPI-SZUKKWSHSA-N 435.544 4.480 0 1 IIAF Cc1cc(=O)c2c(o1)O[C@]1(C)C[C@H](O)[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@H](O)CC[C@]43C)[C@@H]1C2 2356872502 YZKUFEKNHFVINC-FBNAXXNYSA-N 430.585 4.242 0 1 IIAF CCCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(C)[C@@H]2C5 3823677 RQEWKYAELBNARL-NVSKSXHLSA-N 430.548 4.401 0 1 IIAF O=C(CN1CCCCC1)N1CCC(CNc2nc3c(s2)CCCc2ccccc2-3)CC1 26492189 IDDDFRDNYHWRHG-UHFFFAOYSA-N 438.641 4.435 0 1 IIAF CCCC1=NC2(CCSCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29314845 QRRBUEQLWDWBFT-UHFFFAOYSA-N 446.580 4.340 0 1 IIAF COc1ccc([C@@](O)(c2cc(Br)ccc2OC)[C@@H]2CC3CCN2CC3)cc1 29489363 SEUWOKOSLCVQIM-FCHUYYIVSA-N 432.358 4.187 0 1 IIAF O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)C[C@@H](c2ccc(F)nc2)CC1 49047307 HASLRSOJAVCZLP-SFHVURJKSA-N 434.467 4.435 0 1 IIAF CCOc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1ccc(F)cc1 72177832 LYXXXDFYSLWGHB-UHFFFAOYSA-N 434.920 4.311 0 1 IIAF CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2c(O)cccc2C1 95574730 GZIUGYGQNRNHAD-HSZRJFAPSA-N 432.612 4.265 0 1 IIAF COc1cc(CNC(=O)[C@]2(Cc3ccccc3)CCN(Cc3ccccc3)C2)cc(OC)c1 96273429 QASUUYUWNUTKFI-NDEPHWFRSA-N 444.575 4.455 0 1 IIAF CC(C)C(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 143991882 QRHJGUCTLPMQDZ-OAQYLSRUSA-N 447.539 4.199 0 1 IIAF COc1ccc(F)cc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)ccc1OC 203886292 WMFVORJNGVDWNG-IBGZPJMESA-N 438.455 4.159 0 1 IIAF CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NCC(F)(F)C(C)(C)O 219931738 LEQZMPAGYNROEK-UHFFFAOYSA-N 449.527 4.391 0 1 IIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCC(F)(F)C3)c2n1 223696474 GQPOGXLGYYAGLV-UHFFFAOYSA-N 437.454 4.023 0 1 IIAF CCOC(=O)Cc1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587003571 MLOMEYPYORXMQD-CYBMUJFWSA-N 443.297 4.066 0 1 IIAF O=C(Nc1ccc(Cc2nc3cc4c(cc3[nH]2)OCO4)cc1)c1ccc(Br)o1 587008892 ZTTVJDDKACKLHD-UHFFFAOYSA-N 440.253 4.490 0 1 IIAF Cc1cc(Br)cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12 587113388 RBXODNAMPZSAFJ-UHFFFAOYSA-N 437.223 4.354 0 1 IIAF CCOC(=O)[C@@H]1C[C@H]2Cc3nc4cccc5c4c(c3C[C@@H]2CN1C(=O)OC(C)(C)C)CC5 587212892 RUZYIXWGBQSPHL-YVHKJVDXSA-N 436.552 4.237 0 1 IIAF C[C@]1(CC(=O)Nc2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330875 CEWAODWLOSSZSR-ILBGXUMGSA-N 449.434 4.406 0 1 IIAF C[C@H](CC(=O)O)[C@]1(c2ccc(N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341708 ZSPSSHQWQJARKI-LBEFLKDASA-N 435.451 4.479 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587359996 KPGCFZVKCHXDTC-LADGPHEKSA-N 440.492 4.431 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)N(CC(C)C)c2ccc(Br)cc21 587373335 UGKSCNHVXMHQPS-NRFANRHFSA-N 429.314 4.203 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1nc(Br)cnc1Br)CC2=O 587458098 GJHKDRWGHGTAJM-LBPRGKRZSA-N 442.107 4.366 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccc(OC)c(OC)c1)CC2=O 587483131 VGIZPAWTCXHICV-XMMPIXPASA-N 428.481 4.176 0 1 IIAF O=C(Cc1cccc(Br)c1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587537727 AVZVMDBEZADLGF-KNQAVFIVSA-N 439.261 4.297 0 1 IIAF CC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(F)cc2C1 587570667 OYSBYHJUUUIHGK-DHLKQENFSA-N 433.435 4.141 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587772596 IDLYWNCMEZKDDG-KVGGZGKPSA-N 439.369 4.451 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C(=O)O)cc2)(c2cc[nH]c2)N1 587788775 ADVFALKIZXPLTM-GTJPDFRWSA-N 429.289 4.441 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)O)C3(C)C)N1 587840098 JJUOGSUIJVTOON-VMQKWGEKSA-N 446.382 4.032 0 1 IIAF COC(=O)c1cc(-n2c(O)cc(-c3ccc(N)cc3)c2O)c(Cl)cc1Br 587936393 IPIQISHJLULXQA-UHFFFAOYSA-N 437.677 4.340 0 1 IIAF C[C@H](Oc1ccccc1O)[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963164932 AQHLNYXGVSEUNO-WBUIGNHESA-N 429.822 4.346 0 1 IIAF C[C@@]1(CC2CCOCC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963448459 ONVCVDOAJJAOKR-BKMJKUGQSA-N 432.520 4.352 0 1 IIAF C[C@@H]1C[C@@H](C)CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)C1 1772575681 PQNQHFDQRCRJPT-BZUAXINKSA-N 438.601 4.105 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 1857588511 DMVFXOFRGGGXKJ-DXIQSLLYSA-N 432.457 4.124 0 1 IIAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CN4CCOCC4)C=C3C)o2)cc1 2356833601 KHWSXDSSRUVRKC-XJUOHMSHSA-N 425.573 4.475 0 1 IIAF COc1ccc(-c2cc(NC(C)=O)c3ncc(-c4cc(OC)c(OC)c(OC)c4)n3c2)cn1 61898126 URUARLLFYFYWQT-UHFFFAOYSA-N 448.479 4.056 0 3 IIAF CCCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1 13472369 WWOJSFIUZDNCOE-UHFFFAOYSA-N 446.471 4.187 0 1 IIAF CN1CCC=C(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)C1 13863680 QHSKAAHDPBBIMT-UHFFFAOYSA-N 438.329 4.336 0 1 IIAF COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O 29047029 WCIMPGNOMNOHJN-WYMLVPIESA-N 431.536 4.459 0 1 IIAF Clc1ccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@H]5C4)ncnc3o2)cn1 36338422 BEZADOVZHRCEFY-ROUUACIJSA-N 432.915 4.044 0 1 IIAF CCOc1cc(C(=O)NCCN2CCCCC2)ccc1-c1nc2cc(Cl)ccc2[nH]1 45231362 XJPGZYDRAYKDML-UHFFFAOYSA-N 426.948 4.498 0 1 IIAF O=C(O)c1ccc(NS(=O)(=O)c2cccc(-c3cnn(Cc4ccccc4)c3)c2)cc1 45253416 XQJOLZVIIVYTIS-UHFFFAOYSA-N 433.489 4.097 0 1 IIAF COc1cccc(OC)c1CNc1ncc(C(=O)NCC2CC2)c(-c2cccc(C)c2)n1 82145874 JJVPDJOPGJASBI-UHFFFAOYSA-N 432.524 4.221 0 1 IIAF Cc1csc(C(=O)N2CCN([C@@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)n1 95587604 QAKDFKKVHYQOIO-IBGZPJMESA-N 430.936 4.186 0 1 IIAF O=C(Nc1cc(-c2csc(=O)[nH]2)ccc1NS(=O)(=O)c1cccs1)C1CCCC1 95603152 BSYOQRWXBJCIPG-UHFFFAOYSA-N 449.579 4.094 0 1 IIAF COc1ccc(CNC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc1OC 166401563 XVIXZWBXAWHXIU-UHFFFAOYSA-N 431.492 4.182 0 1 IIAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NC3CCCCC3)cc2F)cn1 212173047 PNEJEUWTAGOESR-UHFFFAOYSA-N 426.517 4.143 0 1 IIAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@H](O)C3CCOCC3)[nH]c12 586912617 DUXGFLMAYHHRNO-GOSISDBHSA-N 437.393 4.433 0 1 IIAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cccc(I)c2[nH]1 586918407 YEEUPHRMYRSSPH-ORAYPTAESA-N 432.261 4.384 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc4c(cc3[nH]2)OCO4)CC1 586955415 XINHBAYAQXAUJR-UHFFFAOYSA-N 435.505 4.013 0 1 IIAF COc1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2n1 587008783 WUEUEKMGROHPBM-UHFFFAOYSA-N 427.258 4.165 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1 587179741 JCTQXECGVXNSOJ-UHFFFAOYSA-N 435.599 4.357 0 1 IIAF Cc1cc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nc(-c2ccccn2)n1 587655911 DJVBARTUBHTLCV-UHFFFAOYSA-N 427.414 4.491 0 1 IIAF CC(C)(C)C(=O)Nc1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)ccn1 587661316 WWBKCXZNXUCUMQ-UHFFFAOYSA-N 444.466 4.271 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cccc(Br)c12 587678448 CKUSMODADIZLFA-CQLKUDPESA-N 440.110 4.081 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(F)c(F)c2)(C(=O)O)N1 587724276 GPCZQOWDVPDGST-CICQSWHMSA-N 426.232 4.394 0 1 IIAF COc1ccc(N/C=C(/[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)[N+](=O)[O-])cc1 587748306 WFJDTCXZPKTUHS-JNDQOCOPSA-N 436.281 4.402 0 1 IIAF COc1cc2cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(O)nc2cc1OC 587777697 IXSCXEDRUURLEJ-WVDJIFEKSA-N 447.304 4.483 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C[C@@H]1Oc2ccccc2NC1=O 587863421 IVKXPKKOAOBTRP-KRWDZBQOSA-N 431.370 4.008 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](CCSC)NC(=O)OC(C)(C)C 587872438 MISUDLDPDJJQSQ-INIZCTEOSA-N 437.537 4.375 0 1 IIAF C[C@H](c1ccccc1)N1C[C@@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C)(C)C1=O 962716467 ULPNTDIWUGGOBN-VVWXKSFDSA-N 430.470 4.157 0 1 IIAF COCC[C@@]1(c2ccccc2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963157424 LPFVBCLRXIVEOS-HHHXNRCGSA-N 446.547 4.265 0 1 IIAF Cc1cc([C@@]2(c3c(F)cccc3F)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)ccn1 963240877 ZOVIMCNJOPQZED-WIOPSUGQSA-N 431.442 4.107 0 1 IIAF C[C@H]1C[C@@H](C)CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)C1 1772575683 PQNQHFDQRCRJPT-OWCLPIDISA-N 438.601 4.105 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NC[C@H]1CCCO1)CC3 1772619800 DQFDWMPBHJDERV-LEWJYISDSA-N 445.588 4.285 0 1 IIAF CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCCCC5)c4n3)nnc21 1857561652 NLBFSYVYLHKWOK-UHFFFAOYSA-N 429.528 4.160 0 1 IIAF Clc1ccc(-c2nc3cnc(C4CC4)cn3c2CN2CCn3ncnc3C2)c(Cl)c1 1857766228 ZPISDPCQQHULSG-UHFFFAOYSA-N 440.338 4.188 0 1 IIAF O=C(NCc1ccccc1)c1cc([C@H]2CCCN(C(=O)CCCc3ccccc3)C2)on1 61907233 ZLIDKQAQOPDHKH-QFIPXVFZSA-N 431.536 4.334 0 3 IIAF O=C(O)CCCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2 28335591 XCDCLPUXBBSEBA-UHFFFAOYSA-N 430.501 4.325 0 1 IIAF COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)c1 35064607 AZHIEEFRYSUXCV-UHFFFAOYSA-N 426.494 4.158 0 1 IIAF O[C@H]1CO[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 40566794 KYEKMOFDTLCXMF-FICKONGGSA-N 434.532 4.134 0 1 IIAF CCCCOCCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2OCC)n1 82073637 YTUPTTWBGOBPNT-IBGZPJMESA-N 446.569 4.173 0 1 IIAF CCCCN(CCCC)CCNC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cccs2)n1 82085353 BWMCBUXMHKAROF-LJQANCHMSA-N 446.617 4.026 0 1 IIAF O=C(Nc1cccc(OCCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 84669602 YVPLAAXXRYSDKS-UHFFFAOYSA-N 427.589 4.268 0 1 IIAF C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(=O)c4ccccc4)cc3Cl)c3c(N)nccn32)C1 100618853 HSNQGRRCVYNKPM-ONEIWYMKSA-N 432.911 4.491 0 1 IIAF O=C(CC(F)(F)F)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636863 WAVKUTVDPZISLB-HDICACEKSA-N 439.522 4.247 0 1 IIAF Cc1sc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 169689483 ZDOJDOMDUGTWHV-QFHJOOASSA-N 438.549 4.407 0 1 IIAF CC1=Nc2ccnn2[C@@H](c2cc(C)cc(C)c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720870 POJVNOMTPKUCLF-DQEYMECFSA-N 445.542 4.299 0 1 IIAF Nc1ncnc(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1-c1ccc(F)cc1 219318108 WWDOLCUGSDRCRP-UHFFFAOYSA-N 431.437 4.206 0 1 IIAF COc1cc2nc(N3CCCCC3)nc(NCCCCCN3CCCC3)c2cc1OC 299826637 HLKXAXJUOSKVJD-UHFFFAOYSA-N 427.593 4.315 0 1 IIAF COc1cc(OC)cc(OCc2ccc(CCN3CCN(c4ccccn4)CC3)cc2)c1 299827346 GFURJXGCYFNVRL-UHFFFAOYSA-N 433.552 4.043 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@H](C)CN(C)C 299883983 SIEIHEVXROWHPH-VOBQZIQPSA-N 438.956 4.328 0 1 IIAF CCCOc1cc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2cc1Br 586953785 ZOKLQKDUYGLLPF-UHFFFAOYSA-N 444.395 4.112 0 1 IIAF CC(=O)N[C@@H](Cc1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccc(Br)cc1 586984715 IFDYEEWMNFRYEL-LBPRGKRZSA-N 428.117 4.447 0 1 IIAF CCOC(=O)Cc1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 586999825 CFZXZSKTFMZZBU-XQRVVYSFSA-N 443.297 4.373 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(Br)c(O)c3[nH]2)cc1 587043675 SWJQSTGCQOMSAF-OAHLLOKOSA-N 448.342 4.318 0 1 IIAF Cc1c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cnn1-c1ccc(Cl)cc1 587076287 UOYLGLOCUXGQBX-UHFFFAOYSA-N 431.887 4.437 0 1 IIAF COC(=O)C[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351097 MFJXPEKUIMDIBB-ZCYQVOJMSA-N 436.435 4.357 0 1 IIAF Nc1nc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1-c1ccccc1 587552012 MHNDRGIBOOPJSM-LAUBAEHRSA-N 433.851 4.516 0 1 IIAF C[C@@]1(c2ccc(S(=O)(=O)C(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557247 QWJJSSRFPZWEST-AVRDEDQJSA-N 446.427 4.266 0 1 IIAF O=C(O)c1ccc(OC[C@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587593226 ILETXHWQMISYCD-PXDATVDWSA-N 432.428 4.280 0 1 IIAF CCOC(=O)Cc1[nH]c2ccc([C@H](C)CC)cc2c1OCCN1C(=O)c2ccccc2C1=O 587643266 SMQQYQJYEPEVBH-MRXNPFEDSA-N 448.519 4.462 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(Br)cc12 587678664 COZRUDMQAIZZNC-RBHXEPJQSA-N 440.110 4.081 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)ccc2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587736143 ZAGRJRZJKQIJEN-BIBXISHDSA-N 440.284 4.077 0 1 IIAF COC(=O)c1cccc2c1c([C@@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)cn2C 587755220 GWKAUSCYPWUZHD-YBTHPKLGSA-N 431.305 4.490 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808661 OCZWAXKGDZPBER-OYMPBJRDSA-N 436.321 4.184 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)[C@@H]5CCCN5)CC[C@@]43C)[C@@H]1Cc1snnc12 653697100 MIKRJPFIMNQSSL-AXBJZFDUSA-N 429.630 4.258 0 1 IIAF CC1=C[C@]2(C(C(=O)O)=NN1c1ccccc1)c1cccc(F)c1CCN2[C@H]1CCSC1 962721881 XUQIIAHBHMDHHC-MHECFPHRSA-N 437.540 4.249 0 1 IIAF Cc1cccn2cc(COc3ccc([C@H]4N[C@H](C(=O)O)Cc5cc(F)ccc54)cc3)nc12 962900410 QKYAONHFAQTVKT-XZOQPEGZSA-N 431.467 4.049 0 1 IIAF C[C@@H](c1cc(-c2ccc(F)c(F)c2)no1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F 1772625488 SGTLZPTVOXRVBT-LAJNKCICSA-N 432.377 4.181 0 1 IIAF CC(=O)c1ccc(N(Cc2cn(-c3ccc(C)cc3)nn2)S(=O)(=O)c2ccccc2)cc1 1772652085 MVLJXZRIZMUFKQ-UHFFFAOYSA-N 446.532 4.174 0 1 IIAF COc1ccccc1/C=C/C(=O)NCc1ccc(OCc2nc(C)c(C)nc2C)c(OC)c1 1857549225 SQCPGGFXXQGMOI-ACCUITESSA-N 447.535 4.328 0 1 IIAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)C3=C(CC[C@@H]21)C(=O)N(CCc1cnc[nH]1)C3 2356590754 ZXRIQXGAUDNIGV-PPVYVLOYSA-N 425.573 4.198 0 1 IIAF C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@H](O)CC[C@]21C 2356777851 FFKCDLGZUKVOSI-PQEXEEQMSA-N 436.633 4.085 0 1 IIAF CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO 13634993 DQLRPWYRMDAROD-ZTEVPRNISA-N 449.503 4.181 0 3 IIAF O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1 96940216 OCKMJWOFMCSMEX-UHFFFAOYSA-N 431.521 4.075 0 3 IIAF COc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C[C@@H]2c2ccc3c(c2)OCO3)cc1 211058655 CXLLBLDGZKXBLD-HXUWFJFHSA-N 444.443 4.237 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4155189 JTVTVNRCIMBDLK-PWWKTKHKSA-N 430.504 4.027 0 1 IIAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)NCCCN1CCCC1=O 4214923 UBZSSOKZZKCMPN-BJKOFHAPSA-N 443.588 4.228 0 1 IIAF COc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)NC(C)(C)C)=C2 13553855 LSMMOUVNYLZXNL-NRFANRHFSA-N 427.497 4.153 0 1 IIAF N=C(N)c1ccc2scc([C@H](Cc3ccccc3)C(=O)N[C@H]3CCCC[C@H]3C(=O)O)c2c1 14951069 QSCIZBQDANXSKY-LMNJBCLMSA-N 449.576 4.271 0 1 IIAF COc1cccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]32)c1 29206874 KLCWPVZQNLUMTN-GSPCLOLRSA-N 428.440 4.189 0 1 IIAF COCCNc1ccc2c3c(cccc13)C(=O)N(c1cccc(Br)c1)C2=O 35827276 YJLOSWJLZCUDSX-UHFFFAOYSA-N 425.282 4.461 0 1 IIAF O=C(OCCCF)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1cccc(/C=C\I)c1)N2 40393550 CYHDCZGFQGQXJH-XDTQJREXSA-N 443.300 4.219 0 1 IIAF O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc(F)c(OCCCN2CCOCC2)c1 43120189 QUMNKWHMKZIVEE-UHFFFAOYSA-N 440.437 4.127 0 1 IIAF CN1CCN(C(=O)c2ccc3c(c2)Oc2ccc(Cl)cc2[C@]3(O)c2ccccc2)CC1 45388103 NXHIOXALDFDGII-VWLOTQADSA-N 434.923 4.118 0 1 IIAF CCOC(=O)C[C@@H](O)C[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 78216697 FXEGKPGYLISYIH-LOSJGSFVSA-N 434.532 4.060 0 1 IIAF biogenic CC(C)Oc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 95554061 IYQPUWHLQQNKOW-UHFFFAOYSA-N 437.584 4.340 0 1 IIAF O=C(O)c1cc(-c2ccc(-c3ccc(Cl)nc3)nc2)nc2c1cnn2Cc1ccncc1 95585072 XRFIALMXAXPNOI-UHFFFAOYSA-N 442.866 4.350 0 1 IIAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C1CCC(F)(F)CC1 96931562 OYULSCHOGQEOGI-FQEVSTJZSA-N 426.467 4.054 0 1 IIAF O=C(N[C@@H]1CNCC[C@H]1c1ccccc1)c1ccc2[nH]nc(-c3ccc4c(c3)CCO4)c2c1 205010974 HSMXSFDYKLGHQK-XUZZJYLKSA-N 438.531 4.040 0 1 IIAF CCOc1ccc(C)nc1C(=O)N1[C@H]2CC[C@H]1[C@@H](COc1ccc(Br)cn1)C2 473180264 AVLWQXTVVHIWGD-PVAVHDDUSA-N 446.345 4.018 0 1 IIAF COc1nccc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c12 586968293 PQFVYQFSEPTDHR-UHFFFAOYSA-N 427.917 4.278 0 1 IIAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cccc(I)c4[nH]3)cc2N1 587124139 LWAHWJFRVBNWOB-HQJQHLMTSA-N 447.202 4.339 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H](c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)C(F)(F)C1 587132732 UGNBHDDQWLGGCZ-CQSZACIVSA-N 429.471 4.364 0 1 IIAF Oc1nc2cc3nc(-c4ccc(C(F)(F)F)cc4I)[nH]c3cc2[nH]1 587178645 HPQRWXZNHSCJAM-UHFFFAOYSA-N 444.154 4.435 0 1 IIAF NC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)cc1 587243779 QKXAVIGLYMCUNF-UHFFFAOYSA-N 441.900 4.175 0 1 IIAF Cc1nc(O)c(I)cc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587507030 QKADVEIADSZHOK-FQEVSTJZSA-N 449.288 4.460 0 1 IIAF Cc1cc(C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cncn1 587582350 OMHCYIPGUVPMCY-RDGATRHJSA-N 427.460 4.352 0 1 IIAF Cc1nn(Cc2cccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c2)c(C)c1Cl 587651102 COFQWOMUFRJKQG-UHFFFAOYSA-N 427.291 4.253 0 1 IIAF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccco3)nc12 653735521 CHHUFFBCNAMVKC-UHFFFAOYSA-N 449.555 4.040 0 1 IIAF O=C(C[C@]1(c2cccnc2)NC2(CC2)Cc2ccc(Br)cc21)c1cccnc1 961617747 VWXGRJUSWDMFIH-HSZRJFAPSA-N 434.337 4.434 0 1 IIAF COC1=CN(c2ccc(C)cc2)C(C(=O)O)=C[C@]12c1cc(OC)ccc1CCN2C(C)C 962094745 XANHTBVQZAMPEX-SANMLTNESA-N 434.536 4.442 0 1 IIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(CCc3c(C(F)(F)F)cccc32)N1 962641847 QJWMOSBOLLSDTP-RDTXWAMCSA-N 431.332 4.393 0 1 IIAF COc1ccc([C@@]2(C(C)C)NCCc3ccc(C(=O)N(C)C)cc32)c(Br)c1 962922749 HCSVBWUQJWSHRS-JOCHJYFZSA-N 431.374 4.205 0 1 IIAF C[C@H](NC(=O)C1(N)CC1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772597150 NVFDGRXWYILSGF-BXKMTCNYSA-N 437.559 4.170 0 1 IIAF O=C(NCCCN=c1c2c([nH]c3ccccc13)CCCC2)c1cnc(Cl)c(Cl)c1 1857538034 VOEPOEYGZPYGGY-UHFFFAOYSA-N 429.351 4.469 0 1 IIAF COc1ccc(NCC(=O)Nc2c(C(=O)c3ccc(OC)cc3)[nH]c3ccccc23)cc1 1911578460 CZDNPFMTCPIQFQ-UHFFFAOYSA-N 429.476 4.467 0 1 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 769042 PEDRTMCILKCJRQ-IEBWSBKVSA-N 439.314 4.359 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296422 KIASOBAULKWKJP-OPURJYLOSA-N 438.330 4.291 0 1 IIAF COc1ccc(OC)c(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)c1 9775328 VOHFFGUPUASLCO-UHFFFAOYSA-N 432.358 4.278 0 1 IIAF CCCSCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358435 OGVBVKCEOOBRES-NRFANRHFSA-N 429.538 4.020 0 1 IIAF Cc1cc(=O)c(C(=O)N2CCCC[C@@H]2C)c(CCc2ccccc2)n1Cc1ccncc1 12470339 WYAAIPGQROUTSC-FQEVSTJZSA-N 429.564 4.400 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)OCCCc2ccc(Cl)cc2)cc1 13441778 UXTAFOLXBYSACK-OAQYLSRUSA-N 435.973 4.368 0 1 IIAF CCCC(=O)OC[C@H]1Cc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 13825454 DIAWJXRJIQUOSM-OAHLLOKOSA-N 444.549 4.445 0 1 IIAF CC(C)=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C=C(C)C 14827016 QMDNUCYGVSWWRO-XZOQPEGZSA-N 426.465 4.393 0 1 IIAF endogenous,in-man COC(=O)c1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1 14946245 XEKAUCBRVSEJEG-UHFFFAOYSA-N 440.499 4.380 0 1 IIAF COC[C@@H](Cc1ccccc1)Nc1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 28383722 JWBCFGCTAKNTSW-OAQYLSRUSA-N 444.583 4.452 0 1 IIAF COc1ccc(O)c(CC(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)c1 28569179 DQQKTAJYLAJIFP-UHFFFAOYSA-N 433.416 4.049 0 1 IIAF COc1ccc(N2Cc3c(c4cccc(F)c4n3C)C2=O)cc1OCCN1CCCCC1 28818828 VIMNOFNQJAVUCO-UHFFFAOYSA-N 437.515 4.351 0 1 IIAF CC[C@@H](OC(C)=O)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1 29247141 FBNSTPRHSJRFRM-GFCCVEGCSA-N 439.415 4.270 0 1 IIAF CCN(C(=O)Cc1nc(-c2ccccc2)oc1C)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 29489744 RCKNJRLIOFDXPQ-HXUWFJFHSA-N 449.532 4.140 0 1 IIAF O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@H](O)Cc2cccc(Cl)c2)cc1 36160143 APXHYSJSTXRVDF-VXKWHMMOSA-N 429.944 4.346 0 1 IIAF O=C1Oc2ccc3ccccc3c2C[C@H]1C(=O)c1cccc(I)c1 40950715 XXKPDKJFYFFGDO-KRWDZBQOSA-N 428.225 4.405 0 1 IIAF CCn1c(COCc2ccccc2)nc2cc(C(=O)NCCc3ccc(O)cc3)ccc21 95587034 PKHFTPSCRWMCGY-UHFFFAOYSA-N 429.520 4.451 0 1 IIAF CC(=O)c1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1 96274051 YFLVYRZPBYQPON-UHFFFAOYSA-N 443.507 4.327 0 1 IIAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4cccc(Cl)c43)CC1)C(=O)C2 100640426 JPJAJVCVOBLDQN-GAJHUEQPSA-N 434.001 4.426 0 1 IIAF O=C(NC1C[C@@H]2CC[C@@H](C1)N2C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 102622540 RPVNZAWBIAKSTB-WZQAPGJQSA-N 436.600 4.160 0 1 IIAF CCOC(=O)Cn1c(C(F)(F)C(F)(F)F)nc2ccc(C(=O)c3ccccc3)cc21 103194541 GBTVFCRATBTKFS-UHFFFAOYSA-N 426.341 4.485 0 1 IIAF NC(=O)c1cc(-c2cccc(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12 113202606 PLACFDPVFWEYQL-UHFFFAOYSA-N 433.895 4.213 0 1 IIAF Cc1nc(C)c(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)s1 114399173 JWYNPNNKXPDNQR-GFCCVEGCSA-N 446.536 4.227 0 1 IIAF COc1ccccc1-c1nn(C)c2nc(OCC(=O)N[C@@H](C)c3ccc(C)cc3)ccc12 117512480 REHNSFKMKFEDRD-KRWDZBQOSA-N 430.508 4.209 0 1 IIAF C=CC(=O)N1CCC(Oc2cc3c(N[C@H](C)c4ccccc4)ncnc3cc2OC)CC1 141663576 NPZNMQNCGOYZNH-QGZVFWFLSA-N 432.524 4.367 0 1 IIAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709639 GDRFGYNAPVOUNF-WMLDXEAASA-N 446.429 4.237 0 1 IIAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)Oc1ccccc1)[C@@H](c1ccc(I)cc1)C2 196779545 YGQAUDOSACJSSX-RNQOJCNYSA-N 447.316 4.463 0 1 IIAF CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H](NCCN)c1ccccc1 299853036 DMZASYPWXKNYFF-SFHVURJKSA-N 447.423 4.015 0 1 IIAF CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)N[C@H]2CCCc3ccccc32)cc1Cl 473154467 HUJGZCRWHCDGCX-SFHVURJKSA-N 448.354 4.353 0 1 IIAF COc1ccc2c(C)c(CCc3nc4cc(Br)ncc4[nH]3)c(=O)oc2c1C 586918305 OMAWRASYTGBYAH-UHFFFAOYSA-N 428.286 4.237 0 1 IIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1 586924876 BUGZROCTAWCBBT-UHFFFAOYSA-N 446.834 4.334 0 1 IIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(Br)cc(Cl)c3[nH]2)cc1 586926278 NLALKSWQZPJOJP-UHFFFAOYSA-N 441.734 4.198 0 1 IIAF CCS(=O)(=O)c1ccc2nc(CSc3nccn3-c3ccc(C)cc3C)[nH]c2c1 586966379 LPRXZCPEBWBVKU-UHFFFAOYSA-N 426.567 4.451 0 1 IIAF CCOc1ccccc1[C@@](N)(c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(F)(F)F 587093653 XLKNMKIYIVJNOH-CQSZACIVSA-N 439.747 4.140 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(Br)ccc1OCC(=O)O)CC2=O 587457980 OXUXTVOZWKRLBH-NRFANRHFSA-N 449.297 4.451 0 1 IIAF COc1ccc([C@]2(C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587691479 BNXCGKZQRRBJQI-LZVRBXCZSA-N 428.685 4.113 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 587721370 PPMHEIDGWLVUIR-QPFGOUBPSA-N 445.210 4.217 0 1 IIAF COc1ccc([C@]2(CCN(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F 587724939 MOJAJKATIATOEM-ASSNKEHSSA-N 439.344 4.465 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587792815 DAGWCRRXISSRPY-LEXZLQQCSA-N 432.333 4.492 0 1 IIAF CCn1c(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)nc(=O)c2c(C)cc(C)nc21 587864376 ZGGRTFQGPBEVJB-UHFFFAOYSA-N 443.429 4.308 0 1 IIAF O=C(O)c1csc([C@H]2CC[C@H]3[C@H](C[C@@H](O)[C@@H]3COc3ccc(C(F)(F)F)cc3)O2)n1 653878778 NXPYCPHZYFQSFQ-HSMRXVHUSA-N 443.443 4.156 0 1 IIAF COCCOc1ccc([C@@]2(CCCC(=O)O)c3cc(OC)ccc3CCN2C(C)C)cc1 962091131 MUZROGIBIWYBIO-SANMLTNESA-N 441.568 4.485 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H](c2cccc(F)c2)[C@]2(C1)NCCc1nc3ccccn3c12 962990693 SORDWMGZXTWPLE-DFBJGRDBSA-N 436.531 4.239 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CCCC(C)=O)c1ccc(C2OCCO2)s1 963636780 SEVXIOWDJGMUPB-OYLFLEFRSA-N 445.581 4.348 0 1 IIAF Cc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2 1857575460 AGRVRDSFRWARJF-QFIPXVFZSA-N 431.536 4.187 0 1 IIAF COc1c(O)ccc(C[C@@H]2CO[C@@H](OC)[C@H]2c2cc(O)cc(O)c2)c1-c1ccc(O)cc1 2356602787 LRESGZPTRBBGFF-WSNNEZGNSA-N 438.476 4.130 0 1 IIAF O=C(O)C[C@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@H]1Cc1nc2cnccc2[nH]1 2356727503 JBJJBLSIBNRHNK-GDBMZVCRSA-N 448.445 4.012 0 1 IIAF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356788891 CQBAYOLDCHPOLB-OTDNOLJRSA-N 434.661 4.301 0 1 IIAF COc1ccc(NC(=O)Cn2c(-c3ccc(OC)cc3)cn(-c3ccc(C)cc3)c2=O)cc1 8680332 VCOYGGNDFXYZQR-UHFFFAOYSA-N 443.503 4.270 0 3 IIAF CN1N=C(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2c(F)cccc2Cl)CCC1=O 12593175 OWQTUKBVECSRCH-QFIPXVFZSA-N 438.890 4.043 0 3 IIAF Cc1cccc(COc2nn3c(-c4nc(C(C)C)no4)nnc3c3c2C2CCC3CC2)n1 13580813 YHHCQFOSZRZNQC-UHFFFAOYSA-N 431.500 4.335 0 1 IIAF CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3cnc(Cl)cn3)c2c1 45300150 IFNNKNURSXXLRT-UHFFFAOYSA-N 445.863 4.152 0 1 IIAF Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3nccc4ccccc34)[C@@H]2C)c1 68205482 OXSFCPCDXHDPHW-FPOVZHCZSA-N 441.535 4.444 0 1 IIAF O=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1)N1CCCCC1 82140716 CPZXFTMMSPNQMI-UHFFFAOYSA-N 434.471 4.250 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2cccc(O)c2)nc2c(NCc3cccs3)ncnc21 82222804 RLBLVQGEYMPMMT-QGZVFWFLSA-N 434.569 4.357 0 1 IIAF COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 84603958 WWTUPLYVAGCTLH-UHFFFAOYSA-N 448.906 4.360 0 1 IIAF O=C(Nc1ccccn1)c1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1 101661864 UQSBYAJGNCKMGH-UHFFFAOYSA-N 433.489 4.005 0 1 IIAF CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)cc1 104113885 KNVBEFLWOLZHKK-RFVSGWPVSA-N 441.524 4.490 0 1 IIAF Cn1cc(-c2cc(OCCCC(=O)O)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 116944259 MLQBSJLQJIDSTD-NRFANRHFSA-N 432.398 4.109 0 1 IIAF NCC1CCN(Cc2ccc(-c3c(O)ccc4[nH]c(=O)c5sccc5c34)cc2F)CC1 166363392 IYAYIGCVDVSWQN-UHFFFAOYSA-N 437.540 4.425 0 1 IIAF COc1ccc(CN2CCN([C@@H](c3ccc(OC)cc3)[C@@H](O)c3ccccc3)CC2)cc1 169331410 WHOFKIKFAUGCCF-SVBPBHIXSA-N 432.564 4.296 0 1 IIAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@]1(O)c1cccc(F)c1)CC2 195161498 QLYGIDCUEOROKH-UMFSSWHCSA-N 440.534 4.091 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(F)cc1F 203328162 RYIGJZXQPWMMCB-SFHVURJKSA-N 430.382 4.120 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc(-c4ccccc4)no3)ccnc2N1 207795543 IBODLCSYFMEGAG-FKBYEOEOSA-N 438.443 4.451 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299883744 RWVWKWOWCUAHSU-XUVXKRRUSA-N 437.943 4.278 0 1 IIAF COCc1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1 473091508 ZERPGXMMUNAELZ-UHFFFAOYSA-N 449.942 4.382 0 1 IIAF CCOC(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2c1 586936723 JUHJBNFUMPZPLS-SFHVURJKSA-N 435.933 4.069 0 1 IIAF COc1ccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2c1 586967644 CVFAOABLPPHEFU-HUUCEWRRSA-N 435.553 4.421 0 1 IIAF O=C(O)C1=C[C@H](c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)N(c2ccccc2)N1 586988928 ZTPQYPMVQCCKME-OAQYLSRUSA-N 435.439 4.186 0 1 IIAF O=C(O)c1cc(Br)cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c12 587120495 LMFIFCJDCBMVDK-UHFFFAOYSA-N 443.101 4.451 0 1 IIAF COc1ccc(F)cc1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334889 MVPUSSNAFJJMHN-NZQKXSOJSA-N 426.371 4.018 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cccc(C(F)(F)F)c12 587558916 YEZIBBUULHEANK-UWJYYQICSA-N 427.334 4.220 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cc4c(cc3nc2O)OCO4)N1 587777306 GVJIQLUAEPACPS-UGZDLDLSSA-N 431.261 4.194 0 1 IIAF CCCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCCC)c3F)C2)cc1 1772575783 YIZJNDRRGKWDBG-FXAWDEMLSA-N 428.552 4.330 0 1 IIAF Cn1cc(-c2ccc3nc(NC(=O)c4cccc(F)c4)cn3n2)c(-c2ccc(F)cc2)n1 1772639040 XTFVRGIPVVPUDO-UHFFFAOYSA-N 430.418 4.327 0 1 IIAF O=C(N[C@@H](Cc1ccc(O)cc1)[P@](=O)(O)Oc1ccccc1)OCc1ccccc1 1857588950 LLTBBVXBZDZGFX-OAQYLSRUSA-N 427.393 4.452 0 1 IIAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1 2356474270 KWEJWNJPHGOXDS-YZUZCNPQSA-N 426.601 4.485 0 1 IIAF C[C@@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 2356619724 RQPAECNWOARMKD-OSLLFCDESA-N 429.645 4.258 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCC(C)(C)CO 770977 RRCLWAFTLXBDBI-ISKFKSNPSA-N 438.568 4.435 0 1 IIAF COc1ccc(Oc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(C4CC4)c3n2)cc1 4239133 OVSRTRIJGTXFBU-UHFFFAOYSA-N 439.475 4.481 0 1 IIAF Cc1c(OCC(F)(F)C(F)(F)F)ccnc1C[S@@](=O)c1nc2cscc2[nH]1 13448730 ZYHWUDMGSQXFIC-MHZLTWQESA-N 425.404 4.212 0 1 IIAF Cn1c(=O)sc2cc(CCN3CCN(Cc4ccc(Cl)cc4Cl)CC3)ccc21 22445761 IVPBWXCQFBOUNC-UHFFFAOYSA-N 436.408 4.267 0 1 IIAF CC(C)CCN[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@H]21 25231630 JSXVHCBNQFYKAQ-WZYRSQIMSA-N 426.513 4.198 0 1 IIAF biogenic COc1ccccc1C(=O)N[C@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O 28572787 IGORJLDJNGTHEX-OAQYLSRUSA-N 437.858 4.033 0 1 IIAF Cc1cccc(C)c1Nc1nn(CC[C@@H](O)CN(C)C)c2nc(Nc3ccccc3)ncc12 34894662 ZRXMKJFVIWFILQ-HXUWFJFHSA-N 445.571 4.243 0 1 IIAF CN(C)Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 40953704 YAHTVMUYWFSGED-UHFFFAOYSA-N 438.579 4.004 0 1 IIAF Cc1ccc(Cn2ccc3c2-c2[nH]c(=O)c(S(=O)(=O)c4ccccc4)cc2CC3)cc1 53297200 MTCZBUMWABMOEU-UHFFFAOYSA-N 430.529 4.132 0 1 IIAF Cc1cc(OCc2ccncc2)nc2sc(C(=O)NCc3cc(F)ccc3F)c(N)c12 64469027 ZRNFILCARAVFEX-UHFFFAOYSA-N 440.475 4.369 0 1 IIAF Cc1ccccc1CNc1ncnc2c1nc(-c1cccnc1)n2CC[C@H]1CCCN1C 82180231 RFSBXFOOIOFKQI-OAQYLSRUSA-N 427.556 4.293 0 1 IIAF C[C@H]1Cn2c(c(NCC3CCCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207185 VBNQNAVPHIGUKQ-ZDUSSCGKSA-N 437.371 4.171 0 1 IIAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3cccnc3)cc2o1 84739056 RVRQORICXXJPES-UHFFFAOYSA-N 437.507 4.322 0 1 IIAF CN(C(=O)Cn1c(=O)oc2ccc(-c3ccncc3)cc21)c1ccc(C(F)(F)F)cc1 96939247 XUUAREJZUKEVFE-UHFFFAOYSA-N 427.382 4.338 0 1 IIAF C[C@@H]1CNCCN1c1ccc(Nc2ncc3c4ccnc(F)c4n(C4CCCC4)c3n2)nc1 117693515 ZATJSZOBHQADBG-OAHLLOKOSA-N 446.534 4.170 0 1 IIAF C[C@H]1C[C@H](c2c(F)cccc2OCCO)N(Cc2ccc(OC(F)(F)F)cc2)C1=O 167125624 URRXRLRRPFREAS-SUMWQHHRSA-N 427.394 4.205 0 1 IIAF COc1ccccc1-n1c(O)c2n(-c3ccc(C)cc3)[nH]c(C(=O)c3ccccc3)c-2c1=O 169688701 XSZCBEUPIJGWEV-UHFFFAOYSA-N 439.471 4.315 0 1 IIAF Cc1cccc(-n2c(O)cn(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)c2=O)c1 169717598 DJEVLHFJDOODAX-UHFFFAOYSA-N 432.263 4.188 0 1 IIAF CCN(CC)C(=O)CCn1cc2[nH]c(C)c(CN)c(-c3ccc(Cl)cc3Cl)c-2c1=O 169730464 OVNPGHFBIKREDS-UHFFFAOYSA-N 449.382 4.281 0 1 IIAF CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3csc4c(N)ncnc34)c12 206544875 RLIPSBGNNBBRDR-UHFFFAOYSA-N 443.536 4.190 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(Cl)nc3[nH]2)c1 586929214 UERNIRBBUPOSHG-UHFFFAOYSA-N 447.992 4.299 0 1 IIAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(I)cc2[nH]1 586962238 CPJZPBMZYGYOMY-GFCCVEGCSA-N 426.283 4.215 0 1 IIAF NS(=O)(=O)c1cccc2nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c12 586998686 NHANRCBQETUTRX-PKNBQFBNSA-N 444.310 4.403 0 1 IIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cnc3ccccc3c2[nH]1)c1ccc(F)cc1 587170709 GENYBZJUKGWARN-NRFANRHFSA-N 432.480 4.318 0 1 IIAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(F)c(Br)c2[nH]1 587181708 ACSRSUQXNZAIBR-ZETCQYMHSA-N 449.065 4.183 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@@H]1CCN(C(=O)OCc2ccccc2)C1 587580341 BZQFDSZGONDIIX-MOADCYBESA-N 445.471 4.381 0 1 IIAF Cc1cccc(C(=O)N2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)c1 587582696 NKLKUIDELSKFOF-JOCHJYFZSA-N 429.472 4.337 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)c(F)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587722373 YJEXZDFPYGWKAE-ZRNGKTOUSA-N 446.238 4.346 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OC)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587725349 PWFUTXDZVWIOLA-GIPWTMENSA-N 440.284 4.077 0 1 IIAF COc1ccc(Cc2nc3c(Br)cnc(Br)c3[nH]2)cc1OC 587926051 GZPLXCNSENKTCM-UHFFFAOYSA-N 427.096 4.091 0 1 IIAF CCN1C(=O)[C@H]([C@]2(C)c3ccsc3CCN2Cc2cccn2C)C(=O)c2ccccc21 962396969 IGNHEIDZTCOHOZ-RDGATRHJSA-N 433.577 4.226 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)N[C@@H](CC)Cc2c1[nH]c1ccccc21 962949612 PZNFJCVEWHCVNB-MRDQGFSESA-N 434.536 4.257 0 1 IIAF Cc1ccc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 963000401 WOPTZXDKYRVQQE-IFXJQAMLSA-N 447.787 4.291 0 1 IIAF COc1ccc2c(c1OC)[C@@H](c1ccc3c(c1)COC3)N(C(=O)c1ccccc1N)CC2 963135793 FDUVYALDKOEZOG-XMMPIXPASA-N 430.504 4.104 0 1 IIAF CCOC(=O)[C@H](C)N[P@](=O)(CN1CCOCC1)Oc1c(C(C)C)cccc1C(C)C 1772598863 JXVFRFPMRMGECM-PBYQXAPXSA-N 440.521 4.336 0 1 IIAF C[C@@H]1Cc2ccccc2CN1C[C@@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 1772641569 UBUZZLGKOCVLAB-NTKDMRAZSA-N 427.548 4.427 0 1 IIAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCC(C)=CC[C@@H]3OC(=O)C=C3C)[C@](C)(O)C[C@@H](O)[C@@H]21 2356605308 AXGMJVVDWMSLFF-BYCYOMRWSA-N 448.600 4.092 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCC(C)(C)CO 773197 CQUKYAOALPOKKM-FPOVZHCZSA-N 448.922 4.104 0 1 IIAF CN(CC(=O)O)Cc1c[nH]c2cc3ncnc(Nc4cccc(Br)c4)c3cc12 3815067 DBSQOKFNDAENBI-UHFFFAOYSA-N 440.301 4.134 0 1 IIAF C/C=C(/C)C(=O)OC/C(=C/C)C(=O)OC/C(=C/C)C(=O)OC/C=C/c1ccc(OC)cc1 14610131 OUUQHEOWYIVKPW-SVTCTGHFSA-N 442.508 4.197 0 1 IIAF C[C@H](NC(=O)[C@H](CSC(=O)C12CC3CC(CC(C3)C1)C2)[C@@H](C)c1ccccc1)C(=O)O 26022240 VEULSNXBSOEGHO-SNZPTYAISA-N 443.609 4.472 0 1 IIAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@@]1(O)c1cccc(F)c1)CC2 38147505 QLYGIDCUEOROKH-JCYRPKCISA-N 440.534 4.091 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2cccnc2)nc2c(NCc3cccc(F)c3)ncnc21 82181564 RSQJQLHGUASGSL-HXUWFJFHSA-N 431.519 4.124 0 1 IIAF CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)CN 84712915 ZCXZLRXOGNVBHN-UHFFFAOYSA-N 445.901 4.261 0 1 IIAF O=S(=O)(c1ccc(F)cc1)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 100109217 RYKGWQYDSBDOQK-FGAGNQIYSA-N 434.536 4.125 0 1 IIAF COc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4cccs4)CC3)CC2)c1 101265693 CNMSAIQUKYYMGN-BGYRXZFFSA-N 427.614 4.258 0 1 IIAF O=C1NN=C(c2ccc(Cl)cc2)C[C@@H]1[C@@H]1C(=O)N(c2ccccc2)N=C1c1ccccc1 102943490 GQTBFFAHMNPGTR-IRLDBZIGSA-N 442.906 4.248 0 1 IIAF COc1cc2nc(-c3ccco3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC 103247264 BRWUKGGEWWXVMJ-UHFFFAOYSA-N 436.859 4.064 0 1 IIAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1 113542557 ZVCJJGJTZCEOCZ-QHCPKHFHSA-N 445.523 4.067 0 1 IIAF CN(c1ncc(Cl)cn1)[C@@H]1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1 144502433 WWAMSQBYSMUCEQ-CYBMUJFWSA-N 438.837 4.182 0 1 IIAF O=C(Cc1ccccc1)N1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 166767728 LHLGIZOHWVIKBW-UHFFFAOYSA-N 440.547 4.126 0 1 IIAF COC(=O)c1cc2[nH]c(C[S@](=O)C(c3ccccc3)c3ccccc3)nc2cc1OC 586959610 KNWOSTPWIDYVNU-HKBQPEDESA-N 434.517 4.396 0 1 IIAF CC(=O)[C@H](CN1C(=O)c2ccccc2C1=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587104005 DIRFNAKITDKSGV-QFIPXVFZSA-N 446.462 4.415 0 1 IIAF CCOC(=O)[C@]1(c2ccc(Cl)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335860 WZPDTXXIOHJYPM-NFBKMPQASA-N 441.842 4.397 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587808656 OCZWAXKGDZPBER-BHVCSQLQSA-N 436.321 4.184 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@]2(CS(=O)(=O)O)C3(C)C)N1 587840088 JJUOGSUIJVTOON-CLWWGOANSA-N 446.382 4.032 0 1 IIAF COc1ccc2c(c1)[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1CCCO)N(C(C)C)CC2 962089443 JDQISFUFXFHQCC-NLFFAJNJSA-N 432.605 4.187 0 1 IIAF CC(C)c1nn(C)c2c1[C@]([C@H](Oc1ccc(Cl)cc1)n1cncn1)(C(C)(C)C)NCC2 962923959 ZKXHQYRSGFLULE-GMAHTHKFSA-N 442.995 4.453 0 1 IIAF CCCN(CCC)C[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963151824 IDPSIONUQATKKP-AREMUKBSSA-N 439.600 4.322 0 1 IIAF Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2F 1772592510 KBBXDMBHEZSWNU-LJQANCHMSA-N 428.483 4.059 0 1 IIAF CCCOC(=O)N1N=C(c2cccc(OC)c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 1857585327 NYBNQCKZICUQNR-LJQANCHMSA-N 428.485 4.419 0 1 IIAF CCCS[C@@H]1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857595369 VOWYEESSGPRYPV-QHAWAJNXSA-N 433.595 4.343 0 1 IIAF O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NC1CCCCCC1 1857629648 YMERYPPJQBLKSH-TXFWVUOCSA-N 442.559 4.108 0 1 IIAF CCCCCC(=O)N1CC[C@](C)(O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 2356515114 AUQNCYGTSFESRS-ARNLJNQMSA-N 426.532 4.229 0 1 IIAF O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1C[C@@H]1CC(c2cccnc2)=NO1 12725782 BADICKUQZSEYFI-IBGZPJMESA-N 443.532 4.130 0 3 IIAF COc1cc2c(cc1OC)[C@H](C(=O)NCCC1=CCCCC1)[C@@H](c1cccnc1)N(C)C2=O 4733096 ILVCRNFJWDIUIB-BJKOFHAPSA-N 449.551 4.016 0 1 IIAF CC(=O)C1=CC[C@H]2[C@](C)([C@@H](O)C[C@@H]3[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@@]23C(=O)O)[C@@H]1C=O 13335165 SPOISULDDRRXPB-RJGVUBRPSA-N 430.585 4.421 0 1 IIAF biogenic O=C(c1cccc(Cl)c1Cl)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1 13782333 JOSCRGSZWYKWIW-UHFFFAOYSA-N 444.366 4.216 0 1 IIAF CC(C)S(=O)(=O)N[C@H]1CN(C)C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)cc1 35997789 NEXVKNHJGXACAF-UXHICEINSA-N 426.504 4.098 0 1 IIAF CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)O)cc4)c3c2)c1 45337560 PXJBRCKEHOVXGB-UHFFFAOYSA-N 435.505 4.286 0 1 IIAF C[C@H]1CNc2c(NCc3ccccc3F)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82211425 CBXAPLVGQZDAFO-LBPRGKRZSA-N 449.313 4.103 0 1 IIAF COc1cc([C@@H]2c3cc4c(cc3[C@H](C(C)C)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC 95557137 OMLADTGVQGTQEV-OVSDDOEQSA-N 440.492 4.115 0 1 IIAF COc1ncccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2nc(C)no2)cc1 96177203 DLGLUTUWPMORCF-IBGZPJMESA-N 444.495 4.219 0 1 IIAF O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc(-c3cnc[nH]3)cc2)no1 143928434 XNUIVPRDANKSRO-OAQYLSRUSA-N 429.480 4.259 0 1 IIAF Cc1ccc(C(=O)N2CC[C@H]2c2nc(-c3cccc(Cl)c3C)no2)c(-n2nccn2)c1 218042051 MZXQGKTUYBYETL-SFHVURJKSA-N 434.887 4.175 0 1 IIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc4c(cc3[nH]2)OCO4)ccc1Cl 586962861 BJTYMEXSYBXXHW-UHFFFAOYSA-N 441.900 4.076 0 1 IIAF Cc1nc2[nH]c(Cc3csc(NC(=O)c4cccc(O)c4)n3)nc2cc1Br 587018935 BZCBUINJAVUZJT-UHFFFAOYSA-N 444.314 4.034 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C(C[C@@H]4CCCN4)=C(F)F)[nH]c3c2)cc1 587087186 BQPPGJMYWDGHEN-AWEZNQCLSA-N 448.495 4.122 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2ccnc(N)c2[nH]1 587142380 XRDCZYFIUZDOKF-LRDDRELGSA-N 447.898 4.462 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(Cl)nc3F)[nH]c2c1 587177976 KAHMMJJXKHJERX-UHFFFAOYSA-N 432.864 4.227 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587344246 MARYIYWDLIXZGN-POGFHVCPSA-N 444.462 4.173 0 1 IIAF C[C@]1(c2ccc(NS(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369565 KPTAMAHKIAPHKZ-JTHBVZDNSA-N 441.480 4.177 0 1 IIAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1(C)C 587518221 CPPGCGKSLIXZTR-CJFMBICVSA-N 443.540 4.088 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601534 SSNZWKVLDQKACM-MOUXGWKHSA-N 434.444 4.067 0 1 IIAF COC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3c(C)cc(Cl)cc23)c1C(=O)OC 587624647 OJAMEYSVSXRJEG-UHFFFAOYSA-N 442.834 4.090 0 1 IIAF COc1ccc([C@@]2(CCn3cncn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587762672 ZIWBLQZQPNASSL-LHSJRXKWSA-N 445.336 4.056 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587763089 HXKFQZGFDREQNQ-DIFFPNOSSA-N 438.341 4.340 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccccn2)(c2ccccn2)N1 587767817 BFLWMCICKPAYNQ-FPTDNZKUSA-N 440.316 4.429 0 1 IIAF CCOc1ccc([C@]2(/C=C/C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587802447 SAWBROACXLKHAJ-PHIDOIMBSA-N 434.305 4.406 0 1 IIAF N=C(NN[C@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1cccc(Cl)c1)c1ccccn1 653869574 XCVLSIPYVDBWLL-JOCHJYFZSA-N 444.926 4.355 0 1 IIAF CC(=O)c1ccc2c(c1)[C@@H](c1ccc3c(c1)ncn3C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962626477 JRUFGXGFFQMXDE-FCHUYYIVSA-N 449.507 4.112 0 1 IIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2ccc(-c3ccncc3)cc2F)N1 962635888 KRERCJIVYFDAOJ-XLIONFOSSA-N 432.373 4.475 0 1 IIAF CC(C)(C)OC(=O)N1CCCc2cc([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)ccc21 962898834 OYFVRNLSBHZOKL-PZJWPPBQSA-N 426.488 4.202 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2ccc(CN3CCSCC3)cc2)(C2CCC2)N1 962903377 UOUWINSFOZHORS-WIOPSUGQSA-N 440.584 4.017 0 1 IIAF Cc1ccc(C)c([C@]2(c3ccccc3C(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963014815 AOEVXYPQYYNRTM-XRHLQHRESA-N 426.516 4.347 0 1 IIAF CO[C@@H]1[C@H](C)O[C@](C)(C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)CC[C@@H]2C)[C@@H](O)[C@@H]1C 2356795222 LSKGYYWAQURDDK-PGKPSEQLSA-N 438.605 4.363 0 1 IIAF COc1ccc([C@@H]2SC(N)=Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc1OC 5852588 OCCVKIPVCAFJRA-SFHVURJKSA-N 442.928 4.333 0 1 IIAF COc1c2c(cc3occc13)OC(=O)[C@@H]1[C@@H]3C(=O)Oc4cc5occc5c(OC)c4[C@@H]3[C@@H]21 13376513 CCLGJTQMQHAJLX-WTGUMLROSA-N 432.384 4.148 0 1 IIAF biogenic CCC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 13526730 XBRFSAUQBGTLPG-UHFFFAOYSA-N 437.443 4.081 0 1 IIAF Clc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 22939213 WXSZHNICTMDLAC-UHFFFAOYSA-N 434.975 4.152 0 1 IIAF CCN(CC)c1nc(C)nc2c(-c3cc(OC)c(OC)cc3Br)c(C)nn12 40402157 UQOLDSLJSVLEGP-UHFFFAOYSA-N 434.338 4.034 0 1 IIAF O=C(NC1CCC(N2CCC(O)(c3ccc(F)cc3)CC2)CC1)c1cc2ccccc2[nH]1 45227640 UHFYMUOCZFJMJI-UHFFFAOYSA-N 435.543 4.332 0 1 IIAF Cc1ccccc1COc1cc(NC(=O)C2CCCCC2)ccc1N(C)S(C)(=O)=O 45300107 OKJXTACYUAOSBK-UHFFFAOYSA-N 430.570 4.489 0 1 IIAF C[C@H]1COC[C@H](C)N1S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1 58599125 FLPWWXBAXVHEAF-HKBOAZHASA-N 442.625 4.178 0 1 IIAF CN(C)CCC(=O)N(C)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1 84671547 WDOOPIKZEIHEIG-UHFFFAOYSA-N 428.334 4.050 0 1 IIAF CC(=O)Nc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)O)c2)cc1 103248426 HINYJTDWHWUOSL-UHFFFAOYSA-N 440.477 4.245 0 1 IIAF CC[C@@H]1COC(=O)N1c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(C)cn2)c1 113542589 WCOLFQGIJSKNOR-VQIMIIECSA-N 431.496 4.073 0 1 IIAF CCNc1cc(-c2cccc3c(-n4cnc(-c5cnn(C)c5)c4)nccc23)ccc1C(N)=O 145572319 QKQWOKZTNIDTKQ-UHFFFAOYSA-N 437.507 4.019 0 1 IIAF COc1ccc2c3c1O[C@@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 169335318 GVQYWTYGEXPKAL-KTMZCHNTSA-N 431.576 4.284 0 1 IIAF CN1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)Nc2ccnc3cc(Cl)ccc23)CC1 299838152 LQHSTBLWMWWPJA-DEOSSOPVSA-N 447.970 4.167 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299874126 AWCBUNNTSMNMMP-TYCQWZJGSA-N 437.943 4.230 0 1 IIAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nc(=N)[nH]cc2O)cc1 474607807 KCTWQOOIUVUMFF-UHFFFAOYSA-N 432.933 4.013 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586938266 PSXFNSSOXQCCBC-MRXNPFEDSA-N 443.859 4.213 0 1 IIAF COc1cc(OC)c2[nH]c(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)nc2c1 587167028 FOLDSMJVJWLPTQ-UHFFFAOYSA-N 433.486 4.249 0 1 IIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515304 SDHOXGOGRWSLKC-OFVILXPXSA-N 443.540 4.232 0 1 IIAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCCCN(C)C 587573929 VHCCWCVVVYEKOI-GJZUVCINSA-N 449.503 4.434 0 1 IIAF O=C(c1cncn1-c1ccc(F)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655816 RJRPDDXGTXYYTA-UHFFFAOYSA-N 446.388 4.355 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587798580 PACPRGAKZURVKG-ASSNKEHSSA-N 434.305 4.154 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807536 LTIUCYGOSCJEJF-FPTDNZKUSA-N 448.332 4.115 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](C)CN1C[C@H](C)O[C@@H](C)C1 587867218 XYBXRBCQLWYLTF-PMPSAXMXSA-N 439.478 4.353 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2ccc(O[C@@H]3CCCCO3)cc2)N1 962646164 WSVSJKFQFJBVKD-ILZDJORESA-N 437.414 4.179 0 1 IIAF Cn1cc([C@@]2(C(F)(F)Cl)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc21 963227771 GVQDIXOGYLTLNV-UGKGYDQZSA-N 441.865 4.401 0 1 IIAF COc1cccc([C@@]2(c3c(OC)cccc3OC)NCCc3c(OC)ccc(Cl)c32)n1 963259664 SJRGVBYJRCYWIC-XMMPIXPASA-N 440.927 4.207 0 1 IIAF Cc1cc2c(cc1O)[C@H](c1cnccc1-c1cccc(Br)c1)N[C@H](C(=O)O)C2 963524270 KRRCAFFPTQPSAY-PZJWPPBQSA-N 439.309 4.213 0 1 IIAF Cc1ncc([C@H](CNC(=O)c2c(Cl)cccc2Cl)N2CCC(F)(F)CC2)cn1 1772587125 QLFBEELFXCFHCU-INIZCTEOSA-N 429.298 4.294 0 1 IIAF NC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)o1 1857536444 WVXUCVQKKPNGIA-UHFFFAOYSA-N 442.353 4.010 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCC[C@H]3O 1857594708 RIBXKRUWZKWPEO-HXUWFJFHSA-N 430.570 4.128 0 1 IIAF C[C@]12CC[C@H]3O[C@@H](Cc4ccccc4)OC[C@]3(C)[C@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCCC1 2356316186 LFPVPKDFQMABRO-TZGYGGTOSA-N 441.612 4.177 0 1 IIAF CC(=CCCC[C@H](C)CC[C@H](O)C(C)(C)O)CCC=C(C)CC[C@H](O)[C@@](C)(O)CO 2356580277 RGTRVOVAYMSDEL-IVIIFCHOSA-N 428.654 4.262 0 1 IIAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(Cc2ccncc2Cl)CC[C@@]1(C)O 2356775947 RZXXRRJAZODBLJ-TUNNFDKTSA-N 436.021 4.416 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCc1ccccc1N 771908 XJPDQUSCFNXXBG-ZCYQVOJMSA-N 445.519 4.084 0 1 IIAF O=c1c(-c2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1 4238615 WVYHQIJTWXPBOQ-GOSISDBHSA-N 434.883 4.478 0 1 IIAF CCCC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C)c(O)c(C(=O)CCC)c2O)c1O 13299282 JBOIEATWPCRELN-UHFFFAOYSA-N 432.469 4.093 0 1 IIAF biogenic,in-vitro COc1cc2nc(-c3ccc(OC)c(N4CCN(C)CC4)c3)cc(O)c2cc1-c1cnco1 13487600 KDJDYROTZGLUTJ-UHFFFAOYSA-N 446.507 4.031 0 1 IIAF Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc4ccccc34)CC1)C(=O)OC2 13611806 CQOGVGNMAYDRNH-UHFFFAOYSA-N 436.533 4.458 0 1 IIAF CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(C)c(C)c4)cc3)C(=O)[C@@H]2C1 28523590 XBAYUZDKJQTPTB-FCHUYYIVSA-N 431.488 4.189 0 1 IIAF CCc1ncnc(N[C@H](C)c2ccc(OC(=O)N(C)CCCN(C)C(C)=O)cc2)c1Cl 28887779 BIJISXGAJSDIJO-OAHLLOKOSA-N 447.967 4.165 0 1 IIAF CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C(=O)C[C@]1(C)CC 36222641 GOVCKLDFCNZSSA-TYYSXUNWSA-N 445.523 4.129 0 1 IIAF COc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1CN1CCOCC1 40939775 XDPKGIFUGQEWKO-UHFFFAOYSA-N 442.519 4.323 0 1 IIAF O=C1OC2(CCC(C(=O)Nc3ncc(-c4ccccc4OCF)cn3)CC2)c2ccncc21 45245796 YMJQVIARIMKYDV-UHFFFAOYSA-N 448.454 4.039 0 1 IIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5ccccc5s4)CC3)c2c1 45324913 LCUGSNBFNNYYOF-QHCPKHFHSA-N 448.592 4.141 0 1 IIAF CCCCN(Cc1ccc2c(n1)C=CC(C)(C)O2)S(=O)(=O)c1ccc(OC)c(OC)c1 73224903 FBCWKAJVKFDCBP-UHFFFAOYSA-N 446.569 4.274 0 1 IIAF CC[C@@H](NC(=O)C1CCN(c2ccc(C(C)=O)cc2)CC1)C(=O)c1nc2ccccc2o1 82065761 FJERQFZNRHJMRF-HXUWFJFHSA-N 433.508 4.025 0 1 IIAF COCCCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc(F)cc1 82139390 JKIWFCWYVORCGF-UHFFFAOYSA-N 442.922 4.357 0 1 IIAF CCN(CC)C(=O)c1cc(Cl)cc(C)c1NC(=O)[C@H]1CC(c2ccc(F)cc2)=NO1 84652798 TXNDQRUHIVXZPC-LJQANCHMSA-N 431.895 4.401 0 1 IIAF O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675172 HQJSXCNUPDQHFZ-GVAUOCQISA-N 444.531 4.021 0 1 IIAF OC[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3cccnc3)CCCCN21 95873967 FYNGMEXMHRAXSR-KWXIBIRDSA-N 431.555 4.312 0 1 IIAF Cc1nc2cccc(C)c2nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1 150023827 ZEFPSJPMDJJSKV-UHFFFAOYSA-N 443.555 4.147 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc4ccccc43)c2)c2cncnc21 169707677 FGGRGEZEGGFSDG-UHFFFAOYSA-N 438.491 4.232 0 1 IIAF CO[C@@H](C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261109306 HVESNMTZXGJVII-ZJOUEHCJSA-N 430.589 4.085 0 1 IIAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4Cl)c23)CC1 263621274 YICBVOVZLQDBBM-UHFFFAOYSA-N 446.938 4.128 0 1 IIAF in-vitro CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Br)c(F)cc3[nH]2)c1 586929887 CDSPKUIXVYTWRX-UHFFFAOYSA-N 426.311 4.162 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1 587047863 AYFFVGBBWAZEIV-SHBDEGQCSA-N 440.891 4.331 0 1 IIAF COc1cc(-c2nc3nc(Br)c[nH]c-3n2)cc(-c2ccc(C(=O)O)cc2F)c1 587144423 WUUPXNWIFMDNSQ-UHFFFAOYSA-N 443.232 4.247 0 1 IIAF C=CN1CC[C@@H]([C@]2(c3cccc(Br)c3)CC(=O)c3cc(C)cc(N)c3O2)C1=O 587376461 IPASBRIAOUZDIO-VGOFRKELSA-N 441.325 4.192 0 1 IIAF COc1ccc(Br)c2c1NC(=O)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587495538 DRPVBRBAXBTFRH-OAQYLSRUSA-N 428.282 4.149 0 1 IIAF O=C1C[C@@](CO)(c2ccc(I)cc2)Oc2c1ccc1c2CCCC1 587509584 ZRHPOKCIKMALJW-HXUWFJFHSA-N 434.273 4.023 0 1 IIAF O=C(CCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)NCc1ccccc1 587655679 FEWUBGCPAOIUIW-UHFFFAOYSA-N 447.441 4.079 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCN2CCOCC2)(c2ccccc2)N1 587774868 PRFRWNSQIIZMAE-AOMKIAJQSA-N 433.365 4.088 0 1 IIAF CCOC(=O)C1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2O1 587841743 NVKAOEMUFCMQNE-GTJPDFRWSA-N 432.289 4.205 0 1 IIAF CCc1ccc(-c2cnnc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n2)cc1 587868969 YMLPNIOHEGPJIG-UHFFFAOYSA-N 426.402 4.376 0 1 IIAF CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1 653774628 YPIKUTNQCOTYDP-YRCJHFKKSA-N 426.604 4.058 0 1 IIAF CCCCC[C@]1(c2ccc(C3OCCO3)s2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963548509 FZQNUJNGERBMTE-SBUREZEXSA-N 431.554 4.230 0 1 IIAF CCCCSC(=O)c1c(O)c2c(c3c1O[C@@H]1OCCC[C@@H]1C3)O[C@H]1OCCC[C@H]1C2 1857636357 DXDQELPHUDZMJP-MGKKZLQRSA-N 434.554 4.441 0 1 IIAF CC(=O)OCC(=O)[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356384914 YOIYNKDARMAMBK-WFILQVRMSA-N 448.600 4.070 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)CC(C)C 2356619486 HQKAYCHMYMSSEQ-FGZHOGPDSA-N 428.481 4.472 0 1 IIAF O=C1N=C(O)[C@@H]([C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)N1C1CCCCC1 9358857 WUMJAXWFCYBWEP-RTWAWAEBSA-N 431.492 4.251 0 3 IIAF CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1(c2ccc(Cl)cc2)CCC1 9767980 KTMKRMIBXXJZFF-UHFFFAOYSA-N 427.932 4.207 0 3 IIAF Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)sc2c2ccc(Cl)cc21 9693034 JBILVQHJGQINHE-UHFFFAOYSA-N 426.881 4.430 0 1 IIAF CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)[C@@H](C)n2nc(C)cc2C)C3)c1 12130801 SFWLVBAKJKYQFX-UTKZUKDTSA-N 449.526 4.498 0 1 IIAF Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cc4ccccc4cn1)C(=O)N3CC2 13835637 KTQPEDAKIHCFGQ-SANMLTNESA-N 446.510 4.039 0 1 IIAF CN1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)CC1 45189090 DJGNDZKQFVELKR-UHFFFAOYSA-N 425.536 4.083 0 1 IIAF COc1cc(-c2nc(CNCCCN(C)C)cc3c2[nH]c2ccccc23)cc(OC)c1OC 64447165 NXDXVNBYSDDMIA-UHFFFAOYSA-N 448.567 4.450 0 1 IIAF Oc1cccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2C[C@H]2CCCO2)c1 82179805 WAYMEFGZDDZMPJ-OAQYLSRUSA-N 429.524 4.423 0 1 IIAF COc1ccccc1N1CCN(CCN(C(=O)c2ccc([18F])c(C)c2)c2ccccn2)CC1 101451289 MWCWNEWLVWIYOH-FMLNDMEQSA-N 447.545 4.007 0 1 IIAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SC)nn32)c(OC)c1OC 103539003 PKGFJKLRCRWBHZ-MRXNPFEDSA-N 430.530 4.333 0 1 IIAF CC(C)N(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2s1 201727820 XPICPMLLPSXQEL-IBGZPJMESA-N 441.578 4.484 0 1 IIAF O=C(Cc1cccc(Cl)c1)N1CCc2cc3nccc(N4CCN5CCC[C@@H]5C4)c3cc21 206876757 CFIOKEDHDZOKDR-OAQYLSRUSA-N 446.982 4.304 0 1 IIAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC/C=C/I)[C@H](c1ccc(Cl)cc1)C2 253862560 FKTFVZQHVASJNO-LJCPDESWSA-N 445.728 4.398 0 1 IIAF N[C@H]1CC[C@H](Nc2cc(-c3cccc(N[C@@H]4CC45CCOCC5)n3)c(Cl)cn2)CC1 261157500 QGBWRRYBKYADNK-JXXFODFXSA-N 427.980 4.460 0 1 IIAF COc1ccc(-c2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1 299832657 KBMWPOLIYQYLRJ-UHFFFAOYSA-N 431.926 4.389 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(C)=O)cc2[nH]1 586935466 HYPGKQXWBXUTCR-GOSISDBHSA-N 431.583 4.155 0 1 IIAF CC(C)(C)Oc1cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c(N)cc1F 587135767 DGEYIFRGANZHFK-UHFFFAOYSA-N 431.411 4.422 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(I)cc1)([C@@H]1CCCO1)O2 587386101 HZTOKZXLSORVRK-ICSRJNTNSA-N 449.288 4.222 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc(SC)cc1)(C(C)(C)N1CCOCC1)[C@@H](C2)C3=O 587453877 VABDZDNSAJZDKE-CPJSRVTESA-N 439.577 4.171 0 1 IIAF C[C@H](Oc1cccnc1)[C@@]1(/C=C/N(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569227 FYEHTDXDKGMYJS-OICAFXOCSA-N 432.476 4.030 0 1 IIAF O=C(O)c1ccc([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588045 RMXJCLXVIVKSPI-GJZUVCINSA-N 439.423 4.391 0 1 IIAF CCOC(=O)c1[nH]c(C)c(C(=O)c2c(C(=O)OCC)[nH]c3ccc(F)c(Cl)c23)c1C 587632804 QWYLWDSMZQRVGN-UHFFFAOYSA-N 434.851 4.490 0 1 IIAF CCOC(=O)C(C)(C)[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587704997 KGNXLTBSCYMDNK-XXFAHNHDSA-N 426.248 4.469 0 1 IIAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587721872 QXTRCLZCQXSNLW-NVWHTIRESA-N 436.268 4.066 0 1 IIAF CCOc1ccc([C@]2(/C=C/C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587802446 SAWBROACXLKHAJ-GXIZWMDQSA-N 434.305 4.406 0 1 IIAF COC(=O)C1=NN(c2cccc(Cl)c2)C=C[C@@]12c1c(F)cccc1C[C@H]1CCCN12 963102469 MTXQGDNGQJYQKT-UZUQRXQVSA-N 425.891 4.258 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NC[C@H]1CCCO1)CC3 1772619801 DQFDWMPBHJDERV-NHCUHLMSSA-N 445.588 4.285 0 1 IIAF O=C(/C=C/c1cccnc1)NCCCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1857605636 UBFWNVOYQOSVKV-DTQAZKPQSA-N 435.549 4.035 0 1 IIAF O=S(=O)(c1cccc(N=c2ccc3nccc(-c4ccncc4)c3[nH]2)c1)N1CCCCC1 1857637311 WXVXBOUJLTVILP-UHFFFAOYSA-N 445.548 4.032 0 1 IIAF CO[C@H]1O[C@@]2(OC)C[C@@H](OC)[C@H](C)[C@H]2[C@H]2[C@@H](C(C)=CCC=C(C)C)C[C@@H](OC(C)=O)[C@@H]12 2356384500 SUYNLZSLCUSGJA-VEIOZZEISA-N 436.589 4.489 0 1 IIAF COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)c1OC 4052767 DKUPDZWSXHNBAQ-NZQKXSOJSA-N 436.533 4.216 0 1 IIAF COc1ccc([C@H]2SC[C@@H](C(=O)NC(C)C)N2C(=O)Nc2ccc(C)c(C)c2)cc1 6797038 WQZSCJSQWJXTTN-RBBKRZOGSA-N 427.570 4.485 0 1 IIAF CCCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1 13472368 BEIRGCYOTBHQCE-UHFFFAOYSA-N 446.471 4.187 0 1 IIAF Cc1cc(Cl)cc2c(C(=O)Oc3nnn[nH]3)cc(-c3ccc(Br)cc3)nc12 27622289 FFBGLVSIBIKUOL-UHFFFAOYSA-N 444.676 4.358 0 1 IIAF CC(C)(C)c1ccc(CNC(=S)N[C@@H]2CCc3cc(NS(C)(=O)=O)ccc32)cc1 40897788 KWKHFAQCJLUXTM-HXUWFJFHSA-N 431.627 4.007 0 1 IIAF Cc1c(C(=O)Nc2ccccc2)[n+](=O)c2cc(CNC/C=C/c3ccccc3)ccc2n1O 66263634 HWLTXSQTQLENBK-DHZHZOJOSA-O 441.511 4.157 0 1 IIAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1 72179867 UBQLPSKXNJWLLR-UHFFFAOYSA-N 430.483 4.311 0 1 IIAF CCN1CCN(c2nc(NC[C@H](C)c3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82127316 OEQAEEIOGBIKMM-SFHVURJKSA-N 435.572 4.005 0 1 IIAF Oc1cccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2C[C@@H]2CCCO2)c1 82180627 PCNCNFOJRKWTGU-IBGZPJMESA-N 433.487 4.172 0 1 IIAF CCCCNC(=O)c1cc(NC(=O)CN2CCCC2)ccc1Oc1ccc(OC)cc1 84709250 WORIBKKJDUGAOW-UHFFFAOYSA-N 425.529 4.052 0 1 IIAF C/C=C(\C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)CC(C)C 85989523 OTPPBVXHAZMEIO-LXJLHJBASA-N 428.481 4.472 0 1 IIAF CCCCOC(=O)CNC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 103199579 YXDCKNLSSCDATR-CYBMUJFWSA-N 441.311 4.408 0 1 IIAF COc1cc(Nc2ccc(S(=O)(=O)NCC3CC3)c(OC(F)(F)F)c2)cc(OC)c1 143522908 RNUOMGDKVIMQSL-UHFFFAOYSA-N 446.447 4.034 0 1 IIAF CC1(O)CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1 146817938 DOVPFYVNKOVWHA-UHFFFAOYSA-N 439.523 4.367 0 1 IIAF COc1ncccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695082 NHUFTWRRJSHXFE-VQTJNVASSA-N 432.476 4.239 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc(OC(F)F)c1 205734274 YMQJEMQDDDAVNP-UHFFFAOYSA-N 439.465 4.076 0 1 IIAF NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(F)cc3)n21 207213461 JCYRBMWQKSQMPU-INIZCTEOSA-N 433.405 4.493 0 1 IIAF CC(=O)OC[C@]1(CCO)CC[C@@]2(O1)[C@H](C)CC[C@H]1[C@]3(C)COC(C)(C)O[C@H]3CC[C@]12C 238761811 KUPFTTSUAQJQCT-BTSJMIJWSA-N 438.605 4.224 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccccc3C(C(C)=O)C(C)=O)nc2c1 586881395 FGIFHHXJYGABBP-UHFFFAOYSA-N 443.297 4.431 0 1 IIAF Cc1c(-c2nc3c(Cl)ncc(I)c3[nH]2)oc2c1[C@H](O)CCC2 586905503 RDLDQRIFTLOZQT-MRVPVSSYSA-N 429.645 4.154 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3c(F)cnc(Cl)c3[nH]2)CC1 586954479 IQSIZKLSDHIIGF-UHFFFAOYSA-N 444.919 4.472 0 1 IIAF CCOC(=O)C(Cl)(Cl)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587321370 DIEBINXJAWCBJD-VQIMIIECSA-N 427.255 4.386 0 1 IIAF COc1cc2c3c(c1)O[C@](CCC(=O)O)(c1ccc(Br)cc1C)[C@@H](C2)C3=O 587414105 SGWDNNXUKKHMFB-HRAATJIYSA-N 431.282 4.274 0 1 IIAF Cc1ccc(N2C[C@@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)CC2=O)cc1 587662252 XTKVOKJBEVQKNZ-SFHVURJKSA-N 441.462 4.204 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccccn2)N1 587707044 SHECXRDIIPTIKZ-BMLIUANNSA-N 431.227 4.283 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587770858 RMYNCLIZCYWIID-TZLWWADESA-N 425.342 4.347 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)c2ccccn2)(c2ccccn2)N1 587772822 OZTPVVUVTYDBHD-YEJXKQKISA-N 426.289 4.039 0 1 IIAF CCCC(=O)Nc1ccc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1 587868291 YQYIRRDWJNWNFX-UHFFFAOYSA-N 432.402 4.400 0 1 IIAF O=C(O)Cc1ccc(Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc1 587960390 BTSIFYVXAZBZER-UHFFFAOYSA-N 429.192 4.442 0 1 IIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2ccc(CN3CCSCC3)cc2)(C2CCC2)N1 962903345 UJDIGQMNBNEUQZ-UKILVPOCSA-N 440.584 4.017 0 1 IIAF Cc1nocc1C(=O)Nc1cn2nc(-c3cn(C4CC4)nc3-c3ccc(F)cc3)ccc2n1 1772647785 OKWLOBURRNRLIQ-UHFFFAOYSA-N 443.442 4.283 0 1 IIAF COc1ccc(/C=C/C(=O)NCc2ccc(OCc3nc(C)c(C)nc3C)c(OC)c2)cc1 1857533973 FEERUGYQRBFAJG-UKTHLTGXSA-N 447.535 4.328 0 1 IIAF CCc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1 1857618539 VWNJODMDPAJGQV-ZDUSSCGKSA-N 446.429 4.097 0 1 IIAF COc1ccc(-c2noc(C)c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OCc1ccccc1 776371 UXIHDBUHSCZYIT-UXHICEINSA-N 436.508 4.271 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4079965 UTGKAFSCYFKJTJ-UKILVPOCSA-N 447.535 4.413 0 1 IIAF CC(=O)OC/C(=C\O/C=C(\COC(C)=O)c1ccc(C)cc1O)c1ccc(C)cc1O 15257781 XDPFZZCFYQDAQX-AYKLPDECSA-N 426.465 4.239 0 1 IIAF CN(CC(N)=O)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 26661489 YVLZVIUUVUBKNC-QGZVFWFLSA-N 434.380 4.399 0 1 IIAF COc1cc(CN(CCCn2ccnc2)C(=O)c2cc3sccc3n2C)cc(OC)c1 28968388 LGQCPPJLNWHRMN-UHFFFAOYSA-N 438.553 4.186 0 1 IIAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1)C1CCCCC1 33638798 IYKROJAYIRPQSI-YLJYHZDGSA-N 437.565 4.037 0 1 IIAF biogenic CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccccc1F 49034115 DWHCERFYSXMJLW-DHLKQENFSA-N 434.559 4.370 0 1 IIAF CC(=O)N1CCN(c2ncc(-c3nc4ccccc4s3)c(-c3ccccc3C)n2)CC1 82177406 XXFSHDNORYOTBT-UHFFFAOYSA-N 429.549 4.397 0 1 IIAF CS(=O)(=O)Nc1cccc([C@]23CCC[C@@H](C2)N(CCCC2(O)CCCCC2)CC3)c1 100658895 VWCPRVNVISOSDS-GOTSBHOMSA-N 434.646 4.420 0 1 IIAF O=C(O)Cc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1 103269892 ZLXWJSDMTQSYFT-QUCCMNQESA-N 428.916 4.076 0 1 IIAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](N3CCCCC3)[C@H]2C)OCO4)cc(OC)c1OC 105518660 QBHMXIRXGGQMKW-DSZWUSLFSA-N 441.524 4.414 0 1 IIAF Cc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1 147319065 SJUQWXSTFXYGJO-UHFFFAOYSA-N 426.402 4.451 0 1 IIAF C[C@]1(c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)N=C(N)OC[C@H]1F 169702971 PUZPTNAELKFHSA-CXAGYDPISA-N 448.779 4.043 0 1 IIAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C/C[C@@H]3OC(=O)C=C3C)[C@](C)(O)C[C@H](O)[C@H]21 238767522 AXGMJVVDWMSLFF-KUGYBGHRSA-N 448.600 4.092 0 1 IIAF O=C1CCCN1CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 299854099 UFVVYUAOUBLBJK-UHFFFAOYSA-N 427.539 4.074 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c1 299883908 SEFJIZVPJGMXIP-JFYQVNSESA-N 442.943 4.250 0 1 IIAF CN(c1ccccc1)S(=O)(=O)[C@@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 584905636 HSQGBJYGRBCENH-SGIRGMQISA-N 449.528 4.015 0 1 IIAF in-vitro CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(F)c(C)cc4[nH]3)cc2)cc1 586944552 MLJIMVDXFQXTQA-UHFFFAOYSA-N 437.496 4.359 0 1 IIAF Cc1cccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c12 586977875 KBAQNYKOTORHAJ-LBPRGKRZSA-N 425.124 4.344 0 1 IIAF COc1cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1C 587106343 AFHGLPBGXNOBFL-MRXNPFEDSA-N 439.459 4.425 0 1 IIAF NS(=O)(=O)c1ccc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c2c1 587141639 YBZMCPTUCRSEKP-UHFFFAOYSA-N 431.489 4.448 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCN3CCOCC3)c(Cl)c1)CC2=O 587459797 DOYOTVHHQPXOLU-HSZRJFAPSA-N 445.943 4.416 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1c(N3CCCCC3)nc3ccccn3c1=O)CC2=O 587485187 QAARTGCGGDQRCK-FQEVSTJZSA-N 433.508 4.049 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCC(=O)N(Cc1ccccc1)CC2 587584374 XDWUJKIRMNCOKB-ZEQKJWHPSA-N 429.472 4.305 0 1 IIAF CC(=O)OC[C@]1(c2ccc(F)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587725862 SCGKJLYRAKTONP-GIGQVBGESA-N 428.248 4.207 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587777188 ZPUJIZQYXVXWGC-FDPMLNCTSA-N 425.342 4.490 0 1 IIAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC(C)=O 587808451 QFCNLHNWBLKGJL-APBUJDDRSA-N 438.293 4.154 0 1 IIAF CCCOC(=O)c1ccc(OCC(=O)n2nc(-c3cccc(F)c3)cc2OCC)cc1 587870724 QJWNMHDOCWWILP-UHFFFAOYSA-N 426.444 4.374 0 1 IIAF Cc1ccnc([C@]2(c3cccc(F)c3)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962638413 TYEDOPWMZYFTMA-JTSKRJEESA-N 446.400 4.319 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cncc(-c3ccncc3)c2)N1 962925212 QCNMTHAMFDIGRD-LOSJGSFVSA-N 439.471 4.330 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(C=C(c3ccncc3)Oc3ccccc32)N1 962979512 SQNMEMBSLVZKNV-HXOBKFHXSA-N 440.833 4.289 0 1 IIAF CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(=O)c2nc(C)no2)C1 1772615830 DIDJLVDSEFSFGP-UHFFFAOYSA-N 445.932 4.346 0 1 IIAF COc1cncc(N(C(=O)OC[C@H]2CC[C@H](COCC(=O)O)CC2)c2ccccc2)c1 1772629323 XJNNTJACXNMPFK-IYARVYRRSA-N 428.485 4.273 0 1 IIAF CO[C@@H]1N(C(C)=O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(C)=O)CC[C@]5(C)[C@H]4CC[C@]312 2356537498 UZVGFXNDYQNJCY-DMTIIHCGSA-N 428.617 4.273 0 1 IIAF CCCCN(C)C(=O)c1ccc(Nc2nc([C@H](N)COCc3ccccc3)cs2)nc1 61898768 DYJZPJCQMKXZEW-LJQANCHMSA-N 439.585 4.370 0 3 IIAF CCOc1ccc(Cl)cc1-c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)[nH]n1 61926944 JVLGMFXBIVSTOU-UHFFFAOYSA-N 431.876 4.407 0 3 IIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2OC)c(OC)c1 772911 IEQCXZPYNIWWNX-ZCYQVOJMSA-N 446.503 4.121 0 1 IIAF COc1ccc([C@H]2SCC(=O)N2NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 1863291 PILBBIDXODAQND-JEOXALJRSA-N 441.336 4.075 0 1 IIAF Cn1ccnc1[C@H]1CCCCN1C(=O)CN1Cc2ccccc2O[C@H](c2ccccc2F)C1 12128734 BATCEDCAJFGOCP-VWNXMTODSA-N 448.542 4.249 0 1 IIAF O=C(c1ccc(-c2ccc3oc(CCN4CCCCCC4)cc3c2)nc1)N1CCOCC1 13589418 RPBNYUHYVUUVSR-UHFFFAOYSA-N 433.552 4.386 0 1 IIAF COc1ccc(CC2=C(c3ccc(OC)cc3)C(=O)O[C@]2(O)c2ccc(OC)cc2)cc1 13740969 JCPFQTABMZGRMJ-AREMUKBSSA-N 432.472 4.111 0 1 IIAF CCCc1c2c(cc(C(=O)OC)c1C(=O)OC)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@H]1CC2 27524579 GMGNYKWJYLOBTR-OWAUWMPXSA-N 430.541 4.396 0 1 IIAF CCN(CCNC(=O)c1cc(Cl)c(N)cc1OC)Cc1ccc(Cl)cc1Cl 28234403 LKEYXNFOBHBOGQ-UHFFFAOYSA-N 430.763 4.490 0 1 IIAF Brc1ccc(CCO[C@@H]2CCCC[C@H]2N2CCOCC2)c(Br)c1 28653736 VXBAWHDNKJASSK-QZTJIDSGSA-N 447.211 4.414 0 1 IIAF Cc1cc(Oc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)c2)c(-c2ccccn2)nc1C 45298738 MOALCIOHALXUMT-UHFFFAOYSA-N 447.520 4.339 0 1 IIAF CN(C)C(C)(C)COC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069849 KGTKWVPSQSBVPC-UHFFFAOYSA-N 437.565 4.237 0 1 IIAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4Cc3cc(F)ccc3F)cc2)c1 100093294 SPZDIUCMPMKOCP-GPOLMCQNSA-N 447.529 4.273 0 1 IIAF Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CCC5C[C@@H](C[C@H](C5)C3)C4)cc2)n1 100286834 JGVAQJHLGHBIFA-QKBUSNMPSA-N 440.569 4.131 0 1 IIAF COc1cc(N)c(Cl)cc1C(=O)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccc(F)cc1 100745097 PSOJUYFGYMSZHW-ROUUACIJSA-N 431.939 4.385 0 1 IIAF O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccccc1F 101722092 JHVHMFJAQAEETM-UHFFFAOYSA-N 448.475 4.092 0 1 IIAF O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1CCN1CC=C(c2c[nH]c3ccccc23)CC1 103135123 JNDIPQMWQVTKNU-OAQYLSRUSA-N 438.531 4.281 0 1 IIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccccc2F)cc1F 103223955 HVCIWAFUGULUKX-FQEVSTJZSA-N 444.507 4.346 0 1 IIAF O=C(C[C@@H]1CCOC1)N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166741603 UTMYGBQASGHHPI-MBSDFSHPSA-N 446.551 4.108 0 1 IIAF CN(c1ncc2ccc(F)cc2n1)[C@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1 203539110 FVGJPKUDBQAEPW-INIZCTEOSA-N 438.890 4.455 0 1 IIAF COc1ccccc1NC(=O)c1c(NCCN)cccc1Sc1ccc([N+](=O)[O-])cc1 205719937 QDSWZUNHGZSJCP-UHFFFAOYSA-N 438.509 4.378 0 1 IIAF C[C@H]1c2ncn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218452367 XWBAPCGFVQFCSO-JTQLQIEISA-N 439.800 4.233 0 1 IIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(C(C)(F)F)cc1F 226113694 JKPMOPSJPVARMR-IMSIIYSGSA-N 444.841 4.260 0 1 IIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(Cl)c(Cl)nc2[nH]1 586946161 SQFASDYZCSFMAT-UHFFFAOYSA-N 429.310 4.065 0 1 IIAF COc1cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1F 586959507 LGYUIFAFUVVAEN-UAOJZALGSA-N 429.517 4.405 0 1 IIAF O=C(O)CSc1ncccc1-c1nc2c(Br)ccc(Br)c2[nH]1 586967037 POROINAKPAQZSZ-UHFFFAOYSA-N 443.120 4.327 0 1 IIAF CCc1cc(O)nc(SCc2nc3c(Br)ccc(Br)c3[nH]2)n1 586968347 QMLMTEORXPIWGY-UHFFFAOYSA-N 444.152 4.438 0 1 IIAF COC(=O)c1cc2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2c(F)c1Nc1ccccc1 587250739 YLNLJBMLXSYHQF-UHFFFAOYSA-N 434.427 4.103 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442319 JVCFUXBNVGYGMG-JIPXPUAJSA-N 442.467 4.137 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C)ccc3N)c(=O)c3ccccc23)c(O)c1 587667376 KQVKMMXILOIWCU-UHFFFAOYSA-N 442.519 4.194 0 1 IIAF COC(=O)c1cccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587743807 PTJHNYYLYNOCTC-QKVFXAPYSA-N 449.320 4.153 0 1 IIAF CCOC(=O)CCC[C@@]1(CC(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587800703 YKHRTJRYJWAELF-XCLFUZPHSA-N 444.341 4.004 0 1 IIAF CCc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)N[C@H](C)Cc2ccc(F)c(Br)c21 587837615 JGEJDTSWLNBOJA-FIKIJFGZSA-N 432.289 4.289 0 1 IIAF O=C(O)c1cc(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(O)cc2)ccc1O 653718837 WBJSUBDPLQOEFY-KNQAVFIVSA-N 437.835 4.424 0 1 IIAF Cc1cc(C)c2c(N)c(C(=O)Nn3c(-c4cccs4)nc4ccccc4c3=O)sc2n1 958026462 JDUMNIFORWOLPD-UHFFFAOYSA-N 447.545 4.318 0 1 IIAF Cc1nc2ccc([C@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2s1 963156133 ZXQLCCMEPOVAMW-HOCLYGCPSA-N 431.539 4.397 0 1 IIAF CC[C@@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc(N)c(Cl)c2)c1F 1772613559 ZZBNFNAKEHKZDD-QLJPJBMISA-N 426.319 4.250 0 1 IIAF O=C(NCc1ccc(CNS(=O)(=O)c2cccc3ccccc23)cc1)c1ccc(F)cc1 1857562636 MPRBLWGSTYPSGG-UHFFFAOYSA-N 448.519 4.387 0 1 IIAF CCC[C@H]1NC(=O)c2cc3ccccc3cc2-n2c1nc1cc(OC)c(OC)cc1c2=O 61921262 XVUWOGABRJDRAF-GOSISDBHSA-N 429.476 4.141 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccc(OC)cc2)=N[C@H]1c1ccccc1C(F)(F)F 199432280 CIKQRGTYNQRHLV-FQEVSTJZSA-N 447.457 4.293 0 3 IIAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(Br)cc2)C(=O)[C@@]31C 2109605 YBBXBELYOGRZFH-OAQYLSRUSA-N 440.297 4.179 0 1 IIAF biogenic COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2OC)c(OC)c1 4296166 IEQCXZPYNIWWNX-NOZRDPDXSA-N 446.503 4.121 0 1 IIAF C[S@](=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1 13443519 FUVRNOAOLHLAAN-SSEXGKCCSA-N 431.577 4.029 0 1 IIAF O=C(O)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C1c2ccccc2-c2ccccc21 13446681 KLXKXEZXOFCGRB-VWLOTQADSA-N 449.510 4.082 0 1 IIAF O=C(NC1CCN(Cc2ccccc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 13835839 KTCCCXMNJFFEIS-BWKNWUBXSA-N 428.523 4.090 0 1 IIAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCCC3)CC(=O)N21 15955971 BDBPXXGUCDUYOI-ZEQKJWHPSA-N 427.548 4.494 0 1 IIAF biogenic c1ccc(N2CCN(CCN3CCc4c([nH]c5ccccc45)[C@@H]3c3cccnc3)CC2)cc1 22860452 ZYQYXIGIRBGVPH-NDEPHWFRSA-N 437.591 4.333 0 1 IIAF CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12 28526591 WHTNHGVUIQLFEJ-CQSZACIVSA-N 439.400 4.339 0 1 IIAF O=C1N(Cc2nc3ccccc3n2CCCCF)c2ccccc2S(=O)(=O)N1C1CC1 28824558 CGICPAYSWHONEI-UHFFFAOYSA-N 442.516 4.079 0 1 IIAF O[C@@](CCCN1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)C1CCCCC1 29566676 DFJIEXYUBMAVDS-XMMPIXPASA-N 430.543 4.125 0 1 IIAF CC[C@@H](C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1ncccn1 64573175 XOYLQZAIBBYCBZ-LJQANCHMSA-N 427.980 4.231 0 1 IIAF CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(N)=O)n3)ccc21 66259454 OLZPYOIWNSDNMX-UHFFFAOYSA-N 436.903 4.015 0 1 IIAF Cc1ccc(-c2ncn(-c3ccc(Nc4cc(-c5ccn(C)n5)c(F)cn4)cc3)n2)cn1 71405026 ITHXOKRVXGUDCT-UHFFFAOYSA-N 426.459 4.316 0 1 IIAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1)N1CCCC1 72178492 MSOSXJRGMKTMRH-WZONZLPQSA-N 426.520 4.262 0 1 IIAF CNc1c(C=N)cccc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O 96173145 MKRCEDDPNCCGEE-UHFFFAOYSA-N 442.567 4.078 0 1 IIAF COc1nc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1 114914547 IVHDOVLHZVPDCB-UHFFFAOYSA-N 447.396 4.281 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N3CCCC3)c(F)c2)n1 142072825 ZLWOPZCLRNPVAU-HNAYVOBHSA-N 441.507 4.006 0 1 IIAF Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 169689486 ZDOJDOMDUGTWHV-UKBAYJJMSA-N 438.549 4.407 0 1 IIAF CNC(=O)C1=C(C)[C@H]2Sc3ccccc3N=C2[C@H](C(=O)NC)[C@@H]1c1ccccc1Cl 169720529 KTOKZQQZWMYQTB-SFHLNBCPSA-N 439.968 4.109 0 1 IIAF O=C(O)Cc1c2n(c3cc(Cl)ccc13)C[C@@H](N(CC1CC1)c1ncc(F)cn1)CC2 203709361 LTRBJDXUUZQPRC-INIZCTEOSA-N 428.895 4.082 0 1 IIAF Cc1c(-c2nc3c(Br)ncc(Br)c3[nH]2)oc2c1[C@H](O)CCC2 586905276 IXDVXEXPMLSXMT-MRVPVSSYSA-N 427.096 4.421 0 1 IIAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1 586941042 NDYTUCSJDWSMQV-SREVYHEPSA-N 442.285 4.002 0 1 IIAF COc1cccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c12 586968024 JIKBOWMCYPAJEF-GJZGRUSLSA-N 435.553 4.421 0 1 IIAF CCS(=O)(=O)c1ccc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c2c1 587018402 YZYVUUQLUNDNMA-UHFFFAOYSA-N 435.534 4.772 0 1 IIAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cs1 587018995 DOZGNGXSLFMNCH-UHFFFAOYSA-N 448.552 4.086 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1 587040712 ATNIEFSAIOJGSC-LLVKDONJSA-N 425.407 4.406 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2cc(Br)cc(F)c2[nH]1)C[C@@H]1CCCO1 587197835 VBRGISUYZCYVGG-LBPRGKRZSA-N 428.302 4.381 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(I)c(Cl)nc1C)O2 587386372 JLUJBXVCLBBARV-QGZVFWFLSA-N 442.684 4.419 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587598655 XSXDDTCQRXYQLA-YOQPTCTGSA-N 425.481 4.370 0 1 IIAF COc1ccc([C@]2(CCN(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F 587724991 MSEPSBCCPQHKQJ-ASSNKEHSSA-N 439.344 4.465 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCC(=O)NCC2CC2)N1 587753999 IPHZGUKSNBGQQE-DMZKTXOQSA-N 447.348 4.117 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C1=C(C)N[C@H]2C=CC(Cl)=CN12 587861278 QEUZSLDHBGZCLU-MRXNPFEDSA-N 436.821 4.331 0 1 IIAF NS(=O)(=O)c1cccc(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1 653917189 QVXCVTSVQROXCI-UHFFFAOYSA-N 444.915 4.387 0 1 IIAF COCCCOc1ccc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1Br 963030304 NIVXZPXKHBCWDF-NYHFZMIOSA-N 445.357 4.007 0 1 IIAF CCC(CC)[C@]1(c2c[nH]c(C(=O)NCCOC)c2)c2ccc(F)cc2C[C@H]2CCCN21 963095789 DINCTFONHDETKJ-BWKNWUBXSA-N 427.564 4.230 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccnc(-c2ccco2)c1 963152380 UUBSEDFXRUDDOY-NVXWUHKLSA-N 427.482 4.134 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1NC(=O)OCc1ccccc1 963605548 GERXTKFXYDAFBC-DYNITIQCSA-N 448.563 4.396 0 1 IIAF CC(C)Nc1nc2c(nc1N1CCC(C(=O)c3cc(Cl)ccc3F)CC1)CCN(C)C2 1772642376 NNCMDNRHJDTQBI-UHFFFAOYSA-N 445.970 4.177 0 1 IIAF CC=C(C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)[C@H](C)CC 2356285121 OQNKRWQPITVLBZ-HBUDHLSFSA-N 428.481 4.472 0 1 IIAF C[C@@H]1CC[C@]2(C)N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 2356367076 WAFHFVWZCJNBKL-SXRFSJGESA-N 443.672 4.276 0 1 IIAF COc1cc2nc(C3CCC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC 1010444 TYVVZRKDKNAKQL-UHFFFAOYSA-N 434.540 4.250 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccc(OC)cc2)=N[C@@H]1c1ccccc1C(F)(F)F 199432292 CIKQRGTYNQRHLV-HXUWFJFHSA-N 447.457 4.293 0 3 IIAF CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(F)nc2)cc1 35827611 DBNPNZACFGWSMI-PKTZIBPZSA-N 439.556 4.188 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 36188595 TWNQTEKQRQGYTH-BQDBZJMTSA-N 445.648 4.479 0 1 IIAF O=S(=O)(NCCCNc1ccnc2cc(Cl)ccc12)c1cccc2cccnc12 40977403 VJNPESMLEMTMIT-UHFFFAOYSA-N 426.929 4.217 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2cccnc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185634 VEYAQWGJSXKMCL-FQEVSTJZSA-N 431.519 4.124 0 1 IIAF CC(C)(O)[C@@H]1Cc2c(cc3oc(C4(O)CCCCC4)cc(=O)c3c2OC2CCCC2)O1 85594476 SCWVXLVVSKGCKF-FQEVSTJZSA-N 428.525 4.341 0 1 IIAF biogenic,in-vitro CCCC[C@@H]1OC(=O)c2cc(NC(=O)c3ccccc3OCCCO[N+](=O)[O-])ccc21 95604127 DNWVMECWPQUJQN-FQEVSTJZSA-N 428.441 4.318 0 1 IIAF O=C1Cc2cc(-c3csc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)ccc2N1 118599931 PTQCXGJMSZCDQW-OAQYLSRUSA-N 433.533 4.437 0 1 IIAF CN1CCN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)CC1 145487992 OZDFTKODYAFXHI-HXUWFJFHSA-N 435.549 4.389 0 1 IIAF CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 153094583 QSUWZRXBAYTTIZ-YICMGSMNSA-N 434.661 4.445 0 1 IIAF O=C(C[C@@H]1CCCO1)N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 165652840 ZMMPGBYLZCIUKQ-VWNXMTODSA-N 446.551 4.251 0 1 IIAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 169687617 QAADJGLUEXTTND-WOJBJXKFSA-N 433.533 4.434 0 1 IIAF COc1cc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2cc1C 586944712 UTLYUZMPYKJBPC-UHFFFAOYSA-N 427.551 4.129 0 1 IIAF CC(C)COc1cc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2cc1Br 586962987 VYLMZQMYUZGSOB-VIFPVBQESA-N 438.351 4.291 0 1 IIAF COc1cc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)ccc1OCC(=O)NC(C)C 587224583 PBQCASBAJUNFCH-UHFFFAOYSA-N 425.382 4.300 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(CCS(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587451791 ZUTGWGQXUNJOIE-XOBRGWDASA-N 441.332 4.372 0 1 IIAF COC(=O)c1ccc(COc2ccccc2[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)o1 587455099 IQJWAXVHDCHMRN-CJAUYULYSA-N 434.444 4.317 0 1 IIAF C[C@]1(COc2ccc3ccc(=O)oc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607121 GFUMFJFSDCLNTC-RCZVLFRGSA-N 430.412 4.298 0 1 IIAF CC[C@]1(c2ccccc2OCC(=O)N(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587740263 JBMQLPQDANXKDJ-RCDICMHDSA-N 449.364 4.243 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCc2ccc(OCC(=O)O)cc2)N1 587798869 ZVCJNOJTBJYCBJ-LRTDBIEQSA-N 436.321 4.434 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](O)C=C2CCCCCCC(=O)O)N1 587826275 KFLBTBDROJSMFQ-PCMMCCAGSA-N 440.353 4.434 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(CN3CCSCC3)o2)N1 587854949 HMTSFFJZRACMDN-BUXKBTBVSA-N 425.367 4.354 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccccc1I 587870176 BGJDMTHUTYZMAR-UHFFFAOYSA-N 436.224 4.381 0 1 IIAF CCOC(=O)c1c(C)noc1[C@@H]1c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961789710 VBGMUSRUSQYECR-FQEVSTJZSA-N 441.528 4.400 0 1 IIAF CC(C)(C)OC(=O)NCC1([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)CCC1 962658598 DNYRNOIMFYGGMY-CLOONOSVSA-N 439.556 4.070 0 1 IIAF Cc1c(O)ccc2c1[C@](C)(c1ccc(Br)cc1C(F)(F)F)N[C@H](C(=O)O)C2 963523376 HIRUDYQGWXWBJI-KSSFIOAISA-N 444.247 4.344 0 1 IIAF C[C@H]1CN(c2ccc(-n3cnc4c(-c5ccc(F)cc5)cccc4c3=O)cn2)C[C@@H](C)O1 1772579761 GYLUMPKWYZAERX-CALCHBBNSA-N 430.483 4.200 0 1 IIAF CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@@H]2CCC=C2C(F)(F)F)c1O 1772581081 HCVJDEYBYKYKGG-LLVKDONJSA-N 426.844 4.000 0 1 IIAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)c(F)c1 1772589032 YPMOHIJBIADDMK-CTNGQTDRSA-N 432.499 4.045 0 1 IIAF COc1cc(CNC(=O)/C=C/c2ccccc2O)ccc1OCc1nc(C)c(C)nc1C 1857548560 ZELQPMVZGGGNTB-ZRDIBKRKSA-N 433.508 4.025 0 1 IIAF COc1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCC(C)CC4)CC3)cc2)cc1 1857588443 OADFQKHVIOVIKJ-UHFFFAOYSA-N 428.598 4.247 0 1 IIAF Cc1c(NC(=O)c2noc3c2CCSc2ccccc2-3)c(=O)n(-c2ccccc2)n1C 1857607574 LVSWTEUUUJCQPN-UHFFFAOYSA-N 432.505 4.040 0 1 IIAF CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2ccc(F)c(F)c2)n1 1911576613 RIKRYPTVKBABTE-UHFFFAOYSA-N 427.451 4.036 0 1 IIAF CO[C@H]1O[C@@]2(OC)C[C@@H](OC)[C@@H](C)[C@H]2[C@H]2[C@@H](C(C)=CCC=C(C)C)C[C@@H](OC(C)=O)[C@@H]12 2356384496 SUYNLZSLCUSGJA-KHCWNLBKSA-N 436.589 4.489 0 1 IIAF C[C@]1(O)CCN(C(=O)c2ccccc2F)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 2356387677 DERUOAYMASZJPQ-HFMPRLQTSA-N 438.524 4.024 0 1 IIAF CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)c1ccccc1)Cc1ccccc1 2356497245 HJCNEFUICJXBJG-IZZNHLLZSA-N 443.543 4.409 0 1 IIAF COc1cccc(OC)c1C(=O)Nc1cc(Br)c(O)c(Br)c1 3078287 NUKFFTYNCGYICJ-UHFFFAOYSA-N 431.080 4.187 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215917 CYPJVMNATYAEJC-AMDXRBSFSA-N 438.568 4.429 0 1 IIAF Nc1cc2[nH]nc(Cl)c2cc1-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1 14962172 HOFYBOPHRAHNMK-HNNXBMFYSA-N 432.915 4.291 0 1 IIAF CC1(C)Oc2ccccc2N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]21c1ccccc1 17213577 JEWILVCSPHLTRP-TVZXLZGTSA-N 426.472 4.063 0 1 IIAF NC(=O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1 28521358 AOFVCWLKWLAHLP-RGEXLXHISA-N 437.293 4.498 0 1 IIAF Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(CN(C)C)cc3)nc(-c3ccc(C)o3)n2)n1 29127686 CVWQGNPVQUEBQT-UHFFFAOYSA-N 444.539 4.090 0 1 IIAF Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1 34351362 DUCSJTXDWXIGFN-UHFFFAOYSA-N 428.485 4.430 0 1 IIAF CCOc1cc(CN2CCC[C@@H](NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F 58487266 ODABXLCSMKWJEM-HXUWFJFHSA-N 429.536 4.111 0 1 IIAF O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1)C2=S 73198542 NCOJBOIGJDFUFH-UHFFFAOYSA-N 429.339 4.222 0 1 IIAF CC[C@H]1Cn2c(c(NCc3ccccc3F)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207328 VVQUDLILNUOYKA-FQEVSTJZSA-N 444.510 4.167 0 1 IIAF CC[C@H](C(=O)O)N1Cc2sc(/C=C/c3ccc(C(F)(F)F)cc3)cc2S1(=O)=O 95605599 QKSNGQHNRJSIGH-LHRNQBEKSA-N 431.457 4.305 0 1 IIAF O=C1N(Cc2cccc3nsnc23)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173151 QVYPQEYTLBZOID-UHFFFAOYSA-N 444.564 4.044 0 1 IIAF CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 101685080 UHCRWCSTKBZBFL-QUKWVMGUSA-N 425.573 4.004 0 1 IIAF Brc1cccc(-c2nnc(CN3CCC(n4nc5ccccc5n4)CC3)o2)c1 103199995 TZIARAHTAQAGBJ-UHFFFAOYSA-N 439.317 4.081 0 1 IIAF CCC[C@@H]1COC(=O)N1c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(C)cn2)c1 113542683 UEVNZQNHRPYYLZ-YLJYHZDGSA-N 445.523 4.463 0 1 IIAF COc1cccnc1CN1CCOc2cnc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O 206185311 JWEWRWYEBRZSIN-UHFFFAOYSA-N 445.397 4.086 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(OC[C@H]4CC4(F)F)ncc3F)C2)cc1 261175871 UWDFOXSVDVOZIL-POZUXBRTSA-N 449.473 4.110 0 1 IIAF Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc(C(N)=O)ncc2[nH]1)C(F)(F)F 299839914 TYOOOSONZFYFLZ-NRFANRHFSA-N 437.437 4.313 0 1 IIAF NC1=N[C@@](c2cccc(-c3cncnc3O)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 299851157 AEEKPJWGXTTZNG-DEOSSOPVSA-N 447.420 4.332 0 1 IIAF COc1ccc(C2=NN(C(=O)c3cccc(OC)c3)[C@H](c3ccc4c(c3)OCO4)C2)cc1 299869834 VKRWLWGNZBCSAQ-QFIPXVFZSA-N 430.460 4.424 0 1 IIAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299885335 VHUOTQSVAIQBDR-GQWLDOHISA-N 437.943 4.230 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3c(S)nc(S)nc3[nH]1)N2 587031256 PTNMNGYGCDADJC-UDGZVJEDSA-N 436.613 4.057 0 1 IIAF COC(=O)C[C@@]1(Cc2ccc(F)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587724376 HMDDPXBICVGQGJ-BIBXISHDSA-N 442.275 4.402 0 1 IIAF CC(=O)SCc1cc(O)n(Cc2nc3ccccc3n2Cc2cccc(F)c2)c1O 587945450 LWAPUUXSMICCRP-UHFFFAOYSA-N 425.485 4.264 0 1 IIAF C[C@@H]1CCCCN1CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@H]1c1ccccc1 653729265 VHPZJMCVYDYFKR-JPYJTQIMSA-N 429.520 4.345 0 1 IIAF CCOC(=O)C[C@@]1(c2cccnc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962633227 GGZDNMXRKYELMY-SHQCIBLASA-N 427.548 4.025 0 1 IIAF CC1(C)N(Cc2ccccc2)CCC[C@@]12N[C@@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962647897 YZPUYWULJLWPEU-OFNKIYASSA-N 448.485 4.454 0 1 IIAF Cc1cc(C)c2nc(O)c([C@@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cc2c1 962691205 BLFVYSDQILVSHE-IEBWSBKVSA-N 434.389 4.403 0 1 IIAF Cc1cc(Cl)c2nc([C@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cn2c1 962700299 QLWWVJRTVBGSEG-HOCLYGCPSA-N 427.785 4.142 0 1 IIAF Cc1csc(N2CCC3(CC2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c23)n1 963190939 YRZVDOBAYMBSMC-CYBMUJFWSA-N 445.894 4.218 0 1 IIAF Cc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1 1857583639 DKZYVEZVWVWHER-UHFFFAOYSA-N 428.536 4.274 0 1 IIAF CC(=O)OC[C@]1(CCO)CC[C@]2(O1)[C@H](C)CC[C@@H]1[C@]3(C)COC(C)(C)O[C@@H]3CC[C@]12C 2356476829 KUPFTTSUAQJQCT-GBPDXWCJSA-N 438.605 4.224 0 1 IIAF O=C(NCc1cccc(Br)c1)[C@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1 12727099 GXUHUQDWULATIF-MRXNPFEDSA-N 427.220 4.277 0 3 IIAF O=C(N[C@H]1CCCCN(Cc2ccc(Cl)cc2)C1=O)c1ccc(Br)cc1 199717528 ZJNFFYNEIMNFJN-SFHVURJKSA-N 435.749 4.414 0 3 IIAF CC(C)=CC(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)C=C(C)C 13459350 SYRXQLPUGCYKFH-DHIUTWEWSA-N 426.465 4.393 0 1 IIAF biogenic N[C@@H](CC1CCCCC1)[P@](=O)(O)C/C(=C/c1ccc(Br)cc1)C(=O)O 27182977 UUKCZAOMOHMMFV-XBNGYDHASA-N 430.279 4.443 0 1 IIAF CCCc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1C(=O)O 27746070 ZVYVGHHYYCEWQV-UHFFFAOYSA-N 430.512 4.382 0 1 IIAF COc1cc(OC)cc(Oc2ncccc2-c2n[nH]c(Nc3ccc(N(C)C)cc3)n2)c1 28564470 NJKVHMPECXHCGS-UHFFFAOYSA-N 432.484 4.486 0 1 IIAF CC[C@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)c1ccccc1 40891633 PMVAJPLSONVFCO-OSWPDLEJSA-N 432.875 4.278 0 1 IIAF O=S(=O)(c1ccc(OC(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@@H]1C1CC1 45256102 PAYDYCBYWDPAKX-IBGZPJMESA-N 435.427 4.477 0 1 IIAF CC1(C)Oc2cc(C(=O)NC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 58568452 NDQQQISPNMHNTA-UPRFESCSSA-N 425.569 4.362 0 1 IIAF COc1ccc(Oc2nc(NC3CCCCC3)nc(N(CCO)Cc3ccccc3)n2)cc1 82066401 AGTSZKOGPGZQHC-UHFFFAOYSA-N 449.555 4.416 0 1 IIAF CCN(Cc1ccccc1)c1nc(NC[C@H]2CCCO2)nc(Oc2ccc(OC)cc2)n1 82067009 CETJAYVJBPLIBG-OAQYLSRUSA-N 435.528 4.290 0 1 IIAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCC(C)(C)N(C)C)cc2)co1 82069890 QSWMBIPUAMUBFW-UHFFFAOYSA-N 435.524 4.077 0 1 IIAF CCN1CCN(c2nc(NC[C@@H](C)c3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82127312 OEQAEEIOGBIKMM-GOSISDBHSA-N 435.572 4.005 0 1 IIAF CC1=C(CC(=O)NCCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 84740228 CKOLZWNFHVZPLU-UAVACFJQSA-N 440.584 4.349 0 1 IIAF O=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)Nc1ccc(OC(F)(F)F)cc1 95580376 KTOMGZSLDNMWSS-UHFFFAOYSA-N 433.386 4.455 0 1 IIAF CCOc1ccc2c(O)cc(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1 100777836 KBDJDGJYIFASFU-UHFFFAOYSA-N 439.475 4.001 0 1 IIAF Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)N4CCCC4)cc3)c(Cl)cnc2[nH]1 103275413 OBDQVCZZFFVZBL-UHFFFAOYSA-N 436.903 4.349 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@@H]1CCCN1CC2 113109768 RFJUXBUIRGNEFA-QHCPKHFHSA-N 444.510 4.135 0 1 IIAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1NC1(C)CCCC1 118612453 APCZGVORJBZGAY-HUUCEWRRSA-N 446.535 4.246 0 1 IIAF CO[C@@]12C[C@H]3CC[C@@H]([C@H](C)c4ccc5c(c41)C[C@H]1[C@H]5C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]41C)N2C3 138506076 ZEUFKDSYSDCELW-BZDSXHHPSA-N 437.624 4.275 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1CC[C@@H]2C[C@@H]3OC(=O)C(C)=C3[C@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@H]1C 257427194 GNUFDZISEWLEOG-PTGDVAFCSA-N 430.541 4.440 0 1 IIAF endogenous,in-man CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cccc(OC)c3[nH]2)c1 586931187 XXJARAYTHSZBGT-UHFFFAOYSA-N 442.585 4.259 0 1 IIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1 586945281 COSJIBXXJCPPJY-UHFFFAOYSA-N 443.428 4.262 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3Cc4cc(F)ccc4O3)[nH]c2c1 587174751 SCKZKWOQHUWXJX-NRFANRHFSA-N 439.468 4.188 0 1 IIAF CC(C)[C@H](c1nc2cc(I)cnc2[nH]1)N(C)C(=O)OC(C)(C)C 587197980 QQWOCPSUKRWBQZ-GFCCVEGCSA-N 430.290 4.127 0 1 IIAF CCOC(=O)Cc1ccc2nc(-c3ccccc3N(C)C(=O)c3ccccc3N)[nH]c2c1 587198427 JVUOJXQDKKHVIJ-UHFFFAOYSA-N 428.492 4.194 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)CCC(=O)CC1 587234902 YLPFNSROXYRMOZ-UHFFFAOYSA-N 435.528 4.257 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(CCS(=O)(=O)c3c(F)cccc32)[C@H]1c1ccc(F)cc1 587332728 JSVPNFMLOCHTHT-NZQKXSOJSA-N 442.439 4.102 0 1 IIAF C[C@@]1(c2cccc(N3C(=O)C=CC3=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341242 IYTSWKMEHGYNRR-RSXGOPAZSA-N 443.430 4.235 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cccc(Br)c12 587683927 PQLVIPGGWRPWAK-RBHXEPJQSA-N 440.110 4.081 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 587871405 VVNADWKVGIHLQE-UHFFFAOYSA-N 437.349 4.265 0 1 IIAF CCN1C(=O)[C@@H]([C@]2(C)c3ccsc3CCN2Cc2cccn2C)C(=O)c2ccccc21 962396966 IGNHEIDZTCOHOZ-DHLKQENFSA-N 433.577 4.226 0 1 IIAF COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc(OC)c1OC 963195259 LCOFOWCZPOBOJN-PBHICJAKSA-N 445.821 4.073 0 1 IIAF COC(=O)CSc1nc2ccccc2cc1[C@@H]1N[C@H](C)Cc2c(OC)ccc(OC)c21 963606566 IIHQWLNDACGSRV-FATZIPQQSA-N 438.549 4.141 0 1 IIAF O=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(Cl)c(F)c1 1772631147 GTVLWURWJGPZGL-PXNSSMCTSA-N 438.877 4.410 0 1 IIAF COc1cc(OC)c(/C=C/C(=O)OC/C=C/c2cc(OC)c(OC)cc2OC)c(OC)c1 1857558917 FIXCTAABOBKLMP-XBLVEGMJSA-N 444.480 4.008 0 1 IIAF Cc1c2c(c(C)n1-c1cccc(Cl)c1)C(=O)N(CN1CCN(c3ccccc3)CC1)C2=O 1857589934 OAWOFNYKHPAPJB-UHFFFAOYSA-N 448.954 4.123 0 1 IIAF Cc1cc(C)nc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4c(F)cc(F)cc34)cn2)c1 1857593509 DIRYMNRBGHMUEG-UHFFFAOYSA-N 436.466 4.272 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@](C)(O)CO2 2356433369 IBRKXUSSHOIDKZ-RKBONXICSA-N 444.612 4.008 0 1 IIAF CC[C@@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 2356815559 CTBCFFFTMJGAQZ-FSSWDIPSSA-N 436.552 4.267 0 1 IIAF O=C(NCc1ccccc1Br)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1 4050292 KWVLGTBDJVMVDI-QUCCMNQESA-N 425.282 4.450 0 1 IIAF CCCCCCC1=NO[C@H](c2ccoc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216420 JYQSZIIFDOENEM-DFQSSKMNSA-N 433.549 4.419 0 1 IIAF Cc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O 38469423 ULJHRLXEOKBUDN-UHFFFAOYSA-N 434.912 4.306 0 1 IIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1 72178480 XULWSXQKASPRHZ-FQEVSTJZSA-N 438.553 4.303 0 1 IIAF O=C(NCC(=O)N1CCCCC1)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072196 DRUUGYCZAAPSAF-UHFFFAOYSA-N 449.351 4.122 0 1 IIAF C[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1 101694799 WRXMCDABCCZKSX-AHRSYUTCSA-N 429.524 4.089 0 1 IIAF C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)cc(N(C)C(=O)N(C)C)c1)c1cnccn1 142655835 MKZPSLSGBBXJTA-OAHLLOKOSA-N 437.931 4.406 0 1 IIAF CC(C)(C)COc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707205 QIFIYNLRKFTXHL-SFHVURJKSA-N 432.524 4.039 0 1 IIAF CCC(C)(C)Oc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707208 ZEQIUSXZNGKCMP-SFHVURJKSA-N 432.524 4.181 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3c(Cl)ccnc3[nH]2)CC1 586954698 NJUHRPCKRNXFNO-UHFFFAOYSA-N 426.929 4.333 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4cc(C(=O)OC)ccc4[nH]3)cc2cc1Br 586998591 LLMOENZTUFXJJL-UHFFFAOYSA-N 443.253 4.284 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4Cc5cc(F)ccc5O4)[nH]c3c2)cc1 587173826 JTBKKSOKQWQMGI-OAQYLSRUSA-N 439.468 4.188 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(F)cnc2[nH]1 587219796 OZBBMQKTXLDLHP-INIZCTEOSA-N 428.464 4.186 0 1 IIAF C[C@]1(c2ccc(N3CCOCC3)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557336 MUOABVFQDVAXKX-RCZVLFRGSA-N 435.451 4.245 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2cnccc2N(C)C)(C(F)(F)F)N1 587710626 UJLGWIXUUICSKT-DYZYQPBXSA-N 432.259 4.389 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(NC(=O)CCC(=O)O)c2)N1 587741401 HBFOCLMVIOKXPD-XUSGNXJCSA-N 449.320 4.189 0 1 IIAF COC(=O)[C@]1(CC(=O)c2cccc(Cl)c2)NC2(CC2)Cc2ccc(Br)cc21 961615553 PLCWCROIVVQMBP-OAQYLSRUSA-N 448.744 4.422 0 1 IIAF CC(C)(C)N1C(=O)C[C@@]2(C[C@H]1c1ccc(Cl)cc1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962918608 IVNJCBVZCBELQS-MZLICYQSSA-N 444.934 4.436 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@]2(NCCc3c(Cl)cc(Cl)cc32)[C@@H](CCCO)C1 963111937 SMUKAYZLLBGEOI-QKKBWIMNSA-N 429.388 4.364 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccc(S(=O)(=O)Cc2ccccc2)cc1 963613600 UZZREMFDMMZFEO-GKVSMKOHSA-N 437.561 4.301 0 1 IIAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc(OCC)cc2)C(=O)OC)cc1 1772612411 ZOFFHQACFLJESQ-HOYKHHGWSA-N 427.541 4.473 0 1 IIAF COc1ccc(C(=O)N2CC(=O)N(Cc3cccc(F)c3)[C@@H](CCc3ccccc3)C2)cc1 1857588970 OJKYRTHPTCPCAJ-DEOSSOPVSA-N 446.522 4.320 0 1 IIAF CC(=O)Oc1ccc2c(c1[C@@H]1COC(C)(C)[C@H]1OC(C)=O)O[C@@H](c1ccccc1)CC2=O 2356713233 CDLPGZBOFRAGTK-VNZMSGEBSA-N 438.476 4.143 0 1 IIAF CN(C)C1C=CC(=C2C=CN(CC(=O)c3ccc(I)cc3)C=C2)C=C1 2356838882 MEDOUQBJTAWWGY-UHFFFAOYSA-N 444.316 4.170 0 1 IIAF COc1cc(CN2CCC[C@H](N3CCN(c4ccccc4C)CC3)C2)cc(Cl)c1O 96901482 YKONSQOOTQAPKJ-FQEVSTJZSA-N 429.992 4.149 0 3 IIAF Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2Cl)nc2nnc(C)c-2c1N 101779524 FSSHBXOKMULGFB-UHFFFAOYSA-N 438.944 4.350 0 3 IIAF CC(=O)O[C@H]1/C(=C/C[C@]2(C)[C@@H]3CCC=C[C@]3(C)CC[C@H]2C)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 29402265 UGQTVBQTNDVUJR-BSHQFJATSA-N 448.556 4.452 0 1 IIAF O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)C1=C[C@@H](F)C[C@H](N2CCOCC2)C1 33295976 YQJVDUKATDECHF-UYAOXDASSA-N 445.922 4.012 0 1 IIAF in-vitro OCCN1CCN(CC/C=C2\c3ccccc3S[C@H]3C=CC(C(F)(F)F)=C[C@@H]23)CC1 81139092 DTTVNHWDONBIKE-OEELLTSOSA-N 436.543 4.219 0 1 IIAF world C[C@H](NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1)c1ccc(F)cc1 82191786 PNQFGZVFBLXLRQ-HSQYWUDLSA-N 436.483 4.096 0 1 IIAF CC[C@H]1Cn2c(c(NCc3ccsc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207319 DAGSXZWIKIQYQZ-IBGZPJMESA-N 432.549 4.089 0 1 IIAF O=C(NC1(C(=O)O)CCCC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2 84586613 GJRWDZXBDAHESD-UHFFFAOYSA-N 428.573 4.215 0 1 IIAF O=C(CCSc1nnc(Cn2nnc3ccccc32)o1)Nc1c(Cl)cccc1Cl 103205885 CJZWAADCMJEYBG-UHFFFAOYSA-N 449.323 4.290 0 1 IIAF O=C(Cn1cc(CCCO)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 103226775 BKMWYENKSVSOME-UHFFFAOYSA-N 434.443 4.051 0 1 IIAF COc1ccc2c3c1O[C@@H]1[C@]34CCN[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccccc1)C2 148666072 FDYCYWQDIVTVDR-RHRQCQTHSA-N 447.575 4.014 0 1 IIAF N[C@H](CNc1nc(-c2ccncc2O)nc2sc3c(c12)CCCC3)Cc1ccccc1 149034191 PQQFCFLCHNTDHQ-INIZCTEOSA-N 431.565 4.320 0 1 IIAF CO[C@@H]1C(=O)Nc2ccc(/C=C/[C@]3(C)CCC(=O)[C@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1 200193944 QWVOGENNJWSIPL-DGRAQUCUSA-N 435.520 4.004 0 1 IIAF O=C([C@@H]1COCCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21 205196735 WBXFAFRKSJCJRC-QFIPXVFZSA-N 446.378 4.210 0 1 IIAF COC(=O)c1ccc(OC)c(-c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)c1 205290282 NCPFCPIVGVKXSY-UHFFFAOYSA-N 434.400 4.039 0 1 IIAF N=C(N)c1ccc(NC(=O)[C@@H](O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1 205699416 QLTJSLPWZZFXLJ-IBGZPJMESA-N 429.398 4.208 0 1 IIAF Clc1ncc(I)c2nc(C[C@H]3OCCc4ccsc43)[nH]c12 587034896 INFGRCLGIMNQJR-SECBINFHSA-N 431.686 4.134 0 1 IIAF FC(F)(F)Oc1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1 587113409 RPWVOPNGWWMADE-UHFFFAOYSA-N 428.296 4.182 0 1 IIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C)c(C)cc5[nH]4)nc3n2)cn1 587128780 QOTLJYNWGSDGCF-UHFFFAOYSA-N 436.470 4.224 0 1 IIAF CN(CCc1nc2c(Cl)ncnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193079 AKVUPCZGSBTWAE-UHFFFAOYSA-N 433.899 4.430 0 1 IIAF 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COc1c(F)ccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1N 587132568 DJXMDCNOVMQGOS-UHFFFAOYSA-N 446.891 4.414 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(COc1cc(C)cc4oc(=O)c5c(c14)CCC5)[C@@H](C2)C3=O 587452202 JSNZSAOTBVKQQT-QYBDOPJKSA-N 432.472 4.184 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@@H](OCc1ccccc1)[C@H]1COC(C)(C)O1)CC2=O 587478243 GVBOWSVQZNPVBE-WMTXJRDZSA-N 426.509 4.415 0 1 IIAF Nc1ncccc1[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569628 ITQMNLUEVPPHHO-PXDATVDWSA-N 428.419 4.414 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(-c2ccccc2)cc1)C(O)O 587606725 FQVUATQUQMPUPB-HOFKKMOUSA-N 440.451 4.227 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)Nc2ccc(N(C)C)cc2)N1 587757298 UHSDFDGEBYWPDC-YEJXKQKISA-N 434.353 4.432 0 1 IIAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccc(F)cc2)c2c(n1CC(=O)O)CCCC2 653717904 VEGKLTPETZMAHE-UHFFFAOYSA-N 441.524 4.323 0 1 IIAF Cc1c(F)ccc2c1[C@](c1ccccc1)(c1ccccc1CN1CCN(C)CC1)NCC2 962095140 WGUIXLDIQYPLOR-NDEPHWFRSA-N 429.583 4.319 0 1 IIAF COc1ccc(Cl)c2c1NC(=O)[C@]21c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962624562 DQUJDOSWTORZCW-SIBVEZHUSA-N 445.950 4.291 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2cccc(F)c2)(c2ccccc2CN2CC=CC2)N1 962897916 NXHFEXCZDXMHIV-IGKIAQTJSA-N 446.497 4.227 0 1 IIAF COc1cccc2cc3c(nc12)[C@H](c1c[nH]c(Br)c1Br)NCC3 963052864 FBNVKJJDXMDHRR-INIZCTEOSA-N 437.135 4.332 0 1 IIAF COc1c(C)cc([C@]2(CCCCCC(=O)O)NCCc3c(C(=O)O)cccc32)cc1C 963128019 ZCSGOHDKLYNZCK-VWLOTQADSA-N 425.525 4.435 0 1 IIAF Cc1cc2c(cc1O)[C@](CCc1ccc(Br)cc1)(C1CC1)N[C@H](C(=O)O)C2 963547476 BOISQALXZIJUNK-UGKGYDQZSA-N 430.342 4.300 0 1 IIAF CC(=O)Nc1cccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)c1 1772574133 IODOFVVMRRVQNZ-UHFFFAOYSA-N 436.537 4.362 0 1 IIAF CC(C)n1cc(C(=O)c2ccnc(NC(=O)Cc3coc(C4CC4)n3)c2)c2cnccc21 1772583854 PPKVTCREMKQHRR-UHFFFAOYSA-N 429.480 4.290 0 1 IIAF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C2CC2)[nH]1)c1ccccc1 1857648894 YJZZCQZAKQBAMU-ZIAGYGMSSA-N 428.462 4.180 0 1 IIAF O=S(=O)(c1cc(Cl)ccc1Cl)N1C[C@H]2C(c3c(F)cccc3Cl)=NO[C@H]2C1 205218907 PPQHMMKBLWTIOD-YGRLFVJLSA-N 449.718 4.210 0 3 IIAF CN(CCOc1ccc(C[C@@H](Nc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 1540434 AKDUGIFXMOTLLI-JOCHJYFZSA-N 431.492 4.451 0 1 IIAF O=C(CCC=C(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 1659049 DWEAYRVPZNVQJG-UHFFFAOYSA-N 440.542 4.439 0 1 IIAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCCS3)cc1 3814695 IPJJJUBJXLSQLJ-UHFFFAOYSA-N 439.484 4.244 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4294990 RWVWKWOWCUAHSU-AQNXPRMDSA-N 437.943 4.278 0 1 IIAF CC(=O)CCCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358421 QXPLONOPGONGBP-QHCPKHFHSA-N 439.508 4.026 0 1 IIAF COc1cc(CN2N=C(c3ccc(OC)c(OC)c3)[C@@H]3CCCC[C@H]3C2=O)cc(OC)c1 26566826 WDMINEFVSXLMJR-NHCUHLMSSA-N 438.524 4.274 0 1 IIAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(Nc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 27750867 UYZGPRUKRASPQG-LHIMOPHOSA-N 448.538 4.087 0 1 IIAF Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+](=O)c2cc(C(F)(F)F)ccc2n1O 64415725 FIGLCTKJXFIICF-UHFFFAOYSA-O 446.327 4.069 0 1 IIAF COc1ccc([C@H](C)NC(=O)C2(c3ccc(NS(C)(=O)=O)cc3)CCCCC2)cc1 65029510 HYFRNEBLPSYWGG-KRWDZBQOSA-N 430.570 4.146 0 1 IIAF COC(=O)c1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)cc1 72120115 ABKKSTWHPKJABZ-UHFFFAOYSA-N 437.308 4.092 0 1 IIAF CC[C@@H](C)Nc1ncc(C(=O)N2CCC(C)CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144504 ALTREYPHNXDJAT-MRXNPFEDSA-N 442.560 4.252 0 1 IIAF COC1=C(C)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CC4CCCC4)CCC[C@H]3[C@H]2[C@@H]1C 85532602 PJGKACRZQGZYGB-OJTMFAPJSA-N 443.584 4.410 0 1 IIAF biogenic,in-vitro COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3Cc2ccc(Cl)cc2)cc1 95894554 JBDQNBWFIJYPAM-CCDWMCETSA-N 448.950 4.338 0 1 IIAF CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](CC(C)C)N(CCC(C)(C)C)C1=O 100424990 LZQCGXRUBCBBRH-INIZCTEOSA-N 448.585 4.082 0 1 IIAF Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@@H]1CCC[C@H](N)C1 141451852 FNKRKMGPGVJYDC-NEPJUHHUSA-N 429.496 4.303 0 1 IIAF O=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(Br)cc1)[C@@H]23 169333617 FBKRTIIONCFYHD-RQGSJKACSA-N 435.406 4.379 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(C)c2)[C@]12C(=O)Nc1ccccc12 212698729 VUTGIDDNIWEICT-FXSPECFOSA-N 428.488 4.310 0 1 IIAF O=c1oc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2 222011728 KMFIWXMOTHJQAP-UHFFFAOYSA-N 432.564 4.259 0 1 IIAF CS(=O)(=O)c1cccc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1 586926131 LCZZUQFOOJELGI-UHFFFAOYSA-N 435.221 4.295 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc4c(cc3[nH]2)OCCO4)c1 587048796 ANBUJDCFJRFNOI-VOTSOKGWSA-N 440.887 4.378 0 1 IIAF O=C(c1cc(Cl)nc(-c2ccccc2)n1)c1c(CO)oc2cc(Br)cnc12 587275511 CMGXONYVAGAIBN-UHFFFAOYSA-N 444.672 4.424 0 1 IIAF CN(C)/C=C/c1nc(O)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335022 IYEGQCJKWQKBPB-HPRXZKPJSA-N 434.467 4.439 0 1 IIAF C[C@@]1(c2ccc(N3CCNC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342765 HETMCOQWMREMLK-DHLKQENFSA-N 432.451 4.335 0 1 IIAF O=C1c2ccc(O)cc2O[C@](C(=O)O)(c2cnn(-c3ccccc3)c2)[C@H]1c1ccc(F)cc1 587343134 RRGHITDXPXUMGV-WIOPSUGQSA-N 444.418 4.056 0 1 IIAF COC(=O)COc1ccccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347665 MAMSPIFHAIVGCS-ZCYQVOJMSA-N 436.435 4.357 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)O2 587397397 AMOANDKRSNQHBY-JOCHJYFZSA-N 437.540 4.341 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccncc2)N1 587707272 SQRWXHPICBXCSD-BMLIUANNSA-N 431.227 4.283 0 1 IIAF CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@@]1(C)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962576497 XHHZDCLRCXYCJS-NFKSOIJDSA-N 447.959 4.460 0 1 IIAF COc1ccc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(OC(C)C)c1 963144711 OACBENCWWVRYGG-FUHWJXTLSA-N 448.541 4.275 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21c2ccccc2C[C@H]1CN 963862960 LCZNLMZVUCHHCV-UNVFRBQDSA-N 436.552 4.006 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCc2nc[nH]c2C1 1772613904 HMUQFYVFFJIGMO-UHFFFAOYSA-N 439.397 4.363 0 1 IIAF Cc1ncc([C@@H](CNC(=O)c2cccc(Cl)c2Cl)N2CCCC(F)(F)C2)cn1 1772640069 QMIDJYKMBZMHET-MRXNPFEDSA-N 429.298 4.294 0 1 IIAF CN1CCN(C(=O)c2cccc(-c3cnc4cnc(-c5ccc(Cl)cc5)cn34)c2)CC1 1857607926 DFINEELUWKCRCB-UHFFFAOYSA-N 431.927 4.104 0 1 IIAF C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(N5CCOCC5)nc4)cc3c21 1857617992 BWFNDDYTATUCTL-SFHVURJKSA-N 436.519 4.487 0 1 IIAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1Cc1nc2cnccc2[nH]1 2356286728 OCIOIMQJTCLBHG-QKNQBKEWSA-N 438.597 4.334 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356508404 GRWOJBMSRFQRMT-OBVPDXSSSA-N 428.481 4.472 0 1 IIAF CC1=C2C(=NC(=O)CS[C@H]2c2ccc(OC(C)C)cc2)N([C@H]2CCOC(C)(C)C2)N1 104045587 KJVGSFJFDUVQQD-UWJYYQICSA-N 429.586 4.239 0 3 IIAF O=C(NCC12CC3CC(CC(C3)C1)C2)C1=CC2=N[C@H](c3ccco3)C[C@@H](C(F)(F)F)N2N1 104046030 XZPNAKLXECNGLG-YBZPJSEDSA-N 448.489 4.091 0 3 IIAF O=C(NCCc1c[nH]c2ccccc12)OCc1cn(-c2cccc(C(F)(F)F)c2)nn1 203462913 AWALXZDNSPSMDA-UHFFFAOYSA-N 429.402 4.236 0 3 IIAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055620 RMYQLZZGQMMEPP-HKUYNNGSSA-N 425.287 4.377 0 1 IIAF C(=C/c1ncnc2c1ncn2Cc1ccccc1)\c1ncnc2c1ncn2Cc1ccccc1 26003119 CCYQKSRMGWFDSO-VAWYXSNFSA-N 444.502 4.233 0 1 IIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1COCc1ccccc1 26658589 ZTQQXSLWESVZAR-SQHAQQRYSA-N 444.575 4.049 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 62178780 JHYMMPIYFVLPRZ-SLDRDFCHSA-N 426.394 4.269 0 1 IIAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCC1CCCCC1 82082538 PQXHRTILOKWMKB-OAQYLSRUSA-N 442.512 4.338 0 1 IIAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696106 BCRXJTZFNGBVMI-LEWJYISDSA-N 434.517 4.317 0 1 IIAF N[C@H]1CC[C@H](Nc2nccn3c(-c4ccnc(NCc5cccc(Cl)c5)n4)cnc23)CC1 169701250 PIQVUWXJBAUNNP-HDICACEKSA-N 448.962 4.134 0 1 IIAF C[C@H](CC(=O)O)[C@]1(c2ccc(N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341706 ZSPSSHQWQJARKI-HVVPNVAPSA-N 435.451 4.479 0 1 IIAF CCOC(=O)[C@@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516590 DIVGVZVKXOYUHF-RPBOFIJWSA-N 443.540 4.090 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cccc(C(F)(F)F)c12 587558913 YEZIBBUULHEANK-DYESRHJHSA-N 427.334 4.220 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587594535 OKRZAVPYTJRJQB-WSNOQYBDSA-N 430.456 4.375 0 1 IIAF CCOC(=O)[C@]1(c2cc(C)c(OC)c(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595256 QMBWTDDFIBCOAD-QFQXNSOFSA-N 448.471 4.438 0 1 IIAF COC(=O)C(=O)c1c(-c2cn(C)nc2C)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587627855 KNRFYIQSKFWJSY-UHFFFAOYSA-N 433.308 4.270 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=COc1ccc(Cl)cc12 587698255 NGQDRWJDUHESPN-UGZDLDLSSA-N 438.680 4.380 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)cc(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587733732 SHRGLSKOVNYDSZ-APBUJDDRSA-N 428.248 4.207 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587766176 MHDSQUABTLQMIF-ASSNKEHSSA-N 433.369 4.475 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc(C34CC5CC(CC(C5)C3)C4)n[nH]2)N1 962969535 FUTNKFGFLOMARC-AHASDQNZSA-N 447.913 4.497 0 1 IIAF Cn1c2ccccc2c2nc(NCCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21 1772613256 OAGDNWSSCLOBFL-UHFFFAOYSA-N 443.551 4.128 0 1 IIAF S=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N1CCOCC1 1772644959 OFWUKDGVIIOQRP-UHFFFAOYSA-N 444.358 4.165 0 1 IIAF COc1cccc([C@@H]2CCN([C@H](C)c3nc(O)c4cnn(C5CCCC5)c4n3)C2)c1OC 1772648087 GMXXJPOWTNNBRW-HZPDHXFCSA-N 437.544 4.215 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3)C2)n1C 1772652182 XRDPJIJIWYVCKW-GCJKJVERSA-N 427.549 4.279 0 1 IIAF O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1n[nH]c(=Nc2ccccc2)s1 1857587953 GASAJUKURWDXOH-UHFFFAOYSA-N 438.516 4.038 0 1 IIAF CC(C)CCCCCCCCCC[C@@]1(O)C=C[C@H]2N(CCCCNC(=N)N)CCCN21 2356814363 CAPYVVOZSIZPHT-UKILVPOCSA-N 435.701 4.399 0 1 IIAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4295688 QKODOJLZSLVKEH-IFMALSPDSA-N 429.923 4.173 0 1 IIAF CCCc1ccccc1OC[C@@H](O)COc1ccc2c(=O)cc(C(=O)O)oc2c1CCC 39213246 RVTVXPWEBXGABP-QGZVFWFLSA-N 440.492 4.215 0 1 IIAF CCOc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)NC3=O)c2c1 40402887 YREDKUQTRZUROS-UHFFFAOYSA-N 441.281 4.005 0 1 IIAF CNC(=O)c1cc(Oc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)ccn1 72174785 MHIFGRGNUYQUPG-UHFFFAOYSA-N 439.537 4.332 0 1 IIAF Cc1csc(C(=O)N2CCN([C@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)n1 95587605 QAKDFKKVHYQOIO-LJQANCHMSA-N 430.936 4.186 0 1 IIAF O=C(CNC(=S)Nc1cccc(Cl)c1)N1CCC(c2noc3cc(F)ccc23)CC1 95594823 JRSRFLDMTVZPMS-UHFFFAOYSA-N 446.935 4.313 0 1 IIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(Cc2ccc(Cl)cc2)CC1 95796011 MPBINKULMNZBIT-NRFANRHFSA-N 439.987 4.011 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)[C@H]3CC3(F)F)CC2)C1 96285159 AERCRGJRLDFMTN-OAHLLOKOSA-N 447.404 4.087 0 1 IIAF CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3cncnc3)c2)c2ncn(C(C)C)c2n1 103186826 GNTSKAUZBDGNGK-LJQANCHMSA-N 432.532 4.384 0 1 IIAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)Cc2ccncc2)cc1 141821133 KEMBKULKCMPONW-UHFFFAOYSA-N 436.515 4.442 0 1 IIAF CCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1 149353034 PQYOTCFMIISAPG-UHFFFAOYSA-N 437.931 4.137 0 1 IIAF CCCOC(=O)[C@H]1[C@@H]2C(=O)C[C@H](c3ccc(OCC)cc32)[C@@H]1C(=O)OCC[Si](C)(C)C 194862801 TXCRINULVTWJNQ-GBAJDQEWSA-N 446.616 4.306 0 1 IIAF CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([C@@H]2C[C@H]2N)cc1 199639496 WHQIXYSISIAXMR-GVAUOCQISA-N 443.547 4.002 0 1 IIAF Fc1ccc2[nH]cc([C@H]3CCCN(c4ncnc5cc(N6CCOCC6)ccc45)C3)c2c1 205134273 CDMPBVAZJOLBBI-KRWDZBQOSA-N 431.515 4.471 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@H](c3ccoc3)OC(=O)[C@]23O[C@@H]3CCC(C)(C)[C@@H]1O 238736195 NEPDHJLHSDTJJL-KUVRGLCNSA-N 446.540 4.107 0 1 IIAF O=S(=O)(c1ccccc1)c1cc2c(nc1O)-c1cnn(-c3ccc(Cl)cc3)c1CC2 473082647 KCOGCHZIIVHYKG-UHFFFAOYSA-N 437.908 4.225 0 1 IIAF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cnnc(O)c2[nH]1 587117725 ISSGQNAAMDUPDM-MRVPVSSYSA-N 449.462 4.387 0 1 IIAF COc1cc(OC)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)nc2c1 587238875 HALVWJIFWLMRBJ-FPULEUEGSA-N 431.533 4.135 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(CCOCc1ccccc1)CC2 587580285 BVZUSXUCWMRNSX-XMMPIXPASA-N 445.515 4.405 0 1 IIAF CCOC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3cc(F)ccc23)c1C(=O)OCC 587634790 REKKQWULASEPRH-UHFFFAOYSA-N 440.406 4.047 0 1 IIAF CCn1ccc(C(=O)Oc2ccc([C@@H]3c4cc(OC)c(OC)cc4C[C@@H](C)N3C)cc2)n1 962643797 XXZWMFGATZKZBT-VOIUYBSRSA-N 435.524 4.105 0 1 IIAF O=C(O)C1=C[C@@]2(c3cc(Br)ccc3O1)c1c(F)cccc1C[C@H]1CCCN12 963102003 JWFQSHKXKVLCIH-SPLOXXLWSA-N 430.273 4.213 0 1 IIAF COc1ccc2c(c1OC)[C@H](c1ccc3c(c1)COC3)N(C(=O)c1ccccc1N)CC2 963135792 FDUVYALDKOEZOG-DEOSSOPVSA-N 430.504 4.104 0 1 IIAF CCOC(=O)[C@H](CC)[C@@]1(C(C)C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963181309 OBSZTVNVUHLNRA-PTAUBWNISA-N 435.870 4.398 0 1 IIAF COc1ccccc1-c1cccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)c1 1857575325 JINLMKKTEBXMCB-UHFFFAOYSA-N 428.598 4.247 0 1 IIAF CCNC(=O)/C(C)=C\[C@H]1CC=CC=CC[C@H](C)C=C(C)[C@@H](OC)CC=C[C@@H](O)CC(=O)O1 1857753592 VUBMNBRGFWBVLA-MZKBSEHBSA-N 445.600 4.182 0 1 IIAF CC1=C[C@H](CNC(=O)c2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356322266 MKUCGXNWLDSSKY-BDTNDASRSA-N 431.540 4.354 0 1 IIAF CC(C)CC[C@@H](O)[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356586237 QSUWZRXBAYTTIZ-PGHWDCGXSA-N 434.661 4.445 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)N1C[C@H]2C(c3c(F)cccc3Cl)=NO[C@H]2C1 263590280 HGXJKIGQVRDZLE-APWZRJJASA-N 430.888 4.056 0 3 IIAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(CC(C)C)CC(C)C)c21 9673099 QBMQCFWYTZSGGJ-UHFFFAOYSA-N 445.423 4.051 0 1 IIAF Cc1cc(=O)c(C(=O)N2CCCC[C@H]2C)c(CCc2ccccc2)n1Cc1ccncc1 12470333 WYAAIPGQROUTSC-HXUWFJFHSA-N 429.564 4.400 0 1 IIAF CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(F)c(C(F)(F)F)c2)c1)C(=O)O 28569369 FSNBSTGIRFARMU-ZDUSSCGKSA-N 427.394 4.436 0 1 IIAF COc1ccc(/C=C\c2cc(Br)c(OC)c(OC)c2)cc1OP(=O)(O)O 34638385 BAUSCMYWZGBDDU-PLNGDYQASA-N 445.202 4.117 0 1 IIAF Cc1ccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 38147528 TZARPZJTYSMAPS-XFAFFCHDSA-N 436.571 4.260 0 1 IIAF CC[C@@H](Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2)c(OC)cc1F)C(=O)O 40873517 HPISAFBFGZOPOG-LBPRGKRZSA-N 427.394 4.436 0 1 IIAF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)COc3ccccc3)cc1)CC2 40899496 GBYDFXOHYQLWKK-UHFFFAOYSA-N 446.547 4.322 0 1 IIAF O=C(COC(=O)c1ccc(Br)cc1)c1ccc(I)cc1 68584220 CYAYXHIOKLZFQG-UHFFFAOYSA-N 445.050 4.093 0 1 IIAF biogenic O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)s1 73315559 FISCKHIBKSXUOC-JFDVKVQISA-N 433.957 4.183 0 1 IIAF CCCCNc1nc(N2CCN(C3CCCCC3)CC2)nc2cc(OC)c(OC)cc12 82129982 RDWQGSGWVIKFPL-UHFFFAOYSA-N 427.593 4.314 0 1 IIAF CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cncc(Br)c3cn2)c1F 84602971 AEWUGYFIFODGCC-UHFFFAOYSA-N 442.285 4.489 0 1 IIAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ncc[nH]1)c1ccc(C(C)(C)C)cc1 95598098 LKRWTNLSXCANIM-FQEVSTJZSA-N 433.556 4.405 0 1 IIAF O=C(CSc1nc2nncc-2c(O)n1-c1cccc2ccccc12)NC1CCCCC1 103903456 PZHIVFKYXFYYSU-UHFFFAOYSA-N 433.537 4.167 0 1 IIAF CC(C)(C)c1ccccc1N1CCN(C(=O)c2ccc(OCC3CCNCC3)cc2)CC1 114274439 PLNKCMJDWHNSJP-UHFFFAOYSA-N 435.612 4.325 0 1 IIAF C[C@@H]1c2nnn(-c3cccc(F)n3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 225972116 AXOWPJIMTDLJMF-SNVBAGLBSA-N 439.800 4.233 0 1 IIAF CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@H]3[C@@H]1[C@H]1C/C(C)=C\C[C@@H](OC(C)=O)[C@](C)(OC[C@@H]2C)[C@@H]3O1 255214359 GYTDPYQYARBTNQ-ZPZAKJJYSA-N 448.600 4.451 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(O)cc1 299878731 JPZHAXKUXRHTJU-HTYFPPMKSA-N 439.508 4.331 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299881387 NXMKYMDDLSWRGD-KJXAQDMKSA-N 436.533 4.088 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2ccc(Br)c(F)c2[nH]1)C[C@@H]1CCCO1 587197644 REEKDYRPFWLNGP-NSHDSACASA-N 428.302 4.381 0 1 IIAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(Br)c(C)c3[nH]2)cc1 587224483 IUFLEWCCJISFLO-UHFFFAOYSA-N 431.290 4.132 0 1 IIAF Cc1ccc([C@]2(CC(=O)C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587353957 PRKHJEOBFWPUHK-DHLKQENFSA-N 434.419 4.138 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1nc(Br)c(Br)n1C)CC2=O 587458256 ISJKJJPUXOKKNN-LBPRGKRZSA-N 444.123 4.310 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc1ccncc1)CC2=O 587470023 KRIDLDGUUJQXFM-JTSKRJEESA-N 440.540 4.457 0 1 IIAF O=C1C[C@@H](c2ccc(N3CCN(CCO)CC3)cc2Cl)Oc2c1ccc1c2CCCC1 587506831 PMNPYIZRIVIQBI-DEOSSOPVSA-N 440.971 4.040 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCNc1nc(Br)ccc12 587544888 LEEJEUNZRRKBGO-UWJYYQICSA-N 439.265 4.222 0 1 IIAF O=C(O)/C=C\C1=COc2ccc(F)cc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587568676 IIXWXBOMDCAFQK-OMLPQNSPSA-N 446.386 4.306 0 1 IIAF CN(C)c1nc2ccccc2c(O)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572692 PUVUJKZKLIOUCK-YADARESESA-N 428.444 4.415 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@H]2C1 587585159 CNVWULZPTHALCE-LOPJFHTNSA-N 437.492 4.370 0 1 IIAF COc1ccc(C(=O)c2c(C(F)(F)C(F)(F)F)[nH]c3ccc(S(C)(=O)=O)cc23)cc1 587650174 OXSSNPOSVPNDSC-UHFFFAOYSA-N 447.381 4.465 0 1 IIAF COc1ccc(Br)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587678613 KMPNLLCLTVWZHD-PWJLMRLQSA-N 430.115 4.378 0 1 IIAF CCn1cc(C(=O)C[C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587701059 BSVQOVPYISTYIX-DYZYQPBXSA-N 448.258 4.369 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(OC(F)(F)F)cccc12 587724080 ZEXGTDBMFZCWKF-WNWIJWBNSA-N 445.210 4.217 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587765458 CLSHJWYGYPCAJX-ICULSFHKSA-N 425.342 4.347 0 1 IIAF CCn1c(C2Cc3ccccc3C2)nnc1[C@@H](O)CC(=O)Nc1cccc2ccccc12 653723276 PAQMKTSQYBYEJZ-QHCPKHFHSA-N 426.520 4.396 0 1 IIAF COc1ccc(C(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1 653771370 FAVNIRYPQNGUGD-UHFFFAOYSA-N 438.531 4.310 0 1 IIAF COc1cccc([C@@]2(c3cccc(C(F)(F)F)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)n1 962762405 IYPPQQMCQQLYOV-AVRDEDQJSA-N 446.400 4.139 0 1 IIAF CO[C@@H](C)c1ccc([C@]2(CN)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962959113 RKYYYQWZQREBCZ-HJPURHCSSA-N 434.502 4.267 0 1 IIAF Cc1cc2c(cc1O)[C@](C[C@@H]1CCC[C@H]1C(=O)O)(c1cccc(Cl)c1)N[C@H](C(=O)O)C2 963554197 SYLMYAYOBWVVLP-MLOXXFSQSA-N 443.927 4.088 0 1 IIAF Cc1cccc2c1[C@]1(CCC3(C[C@@H]1C)OCCO3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862826 HMTMIEFMFZOWCJ-SXMMONRFSA-N 445.556 4.390 0 1 IIAF COc1cc(C)c(S(=O)(=O)Nc2c(C)nn(CCc3ccccc3)c2C)c(C)c1C 1772598971 VHGMLQJVUNVYOX-UHFFFAOYSA-N 427.570 4.477 0 1 IIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2NCCO)cn1 1772605288 QYVNPKGCABBYPV-UHFFFAOYSA-N 432.402 4.007 0 1 IIAF COc1ccc(Cn2cc(CN=c3c4c([nH]c5cc(Cl)ccc35)CCCC4)nn2)cc1 1772615579 MIMGVJCCDQKNTC-UHFFFAOYSA-N 433.943 4.449 0 1 IIAF COCCN1CCN(c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2F)CC1 1857561620 CFLCQWUXCSMYHT-UHFFFAOYSA-N 433.890 4.073 0 1 IIAF CC[C@@H](C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O 1857577880 RKRGAKKSRRSDNI-FQEVSTJZSA-N 425.916 4.394 0 1 IIAF O=C(c1cccc(O)c1)N1CCN(c2nccc(Oc3cc(Cl)cc(Cl)c3)n2)CC1 1857629129 ASYPZNUMEOPUGK-UHFFFAOYSA-N 445.306 4.244 0 1 IIAF O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1CCN(c2cccc(Cl)c2)CC1 1911576073 IBEYKGQZOVQASZ-ZIIYYELXSA-N 444.019 4.054 0 1 IIAF CCOC(=O)NC(=S)NCC1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32 1911584932 WFENYEJLVHBUFZ-QPPBQGQZSA-N 438.597 4.206 0 1 IIAF CC=C(C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)[C@H](C)CC 2356285123 OQNKRWQPITVLBZ-OBVPDXSSSA-N 428.481 4.472 0 1 IIAF CC(=O)c1cc2c(cc1NC(=O)c1cc3nc(C(C)C)cc(C(F)(F)F)n3n1)OCO2 1365222 CTBNHEFPSBYPOS-UHFFFAOYSA-N 434.374 4.055 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2cccc(C(F)(F)F)c2)=N[C@@H]1c1cccc(F)c1 199730908 ALLJQLTWNFOIEI-LJQANCHMSA-N 435.421 4.424 0 3 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 772515 AOUGZZNQYTUCCC-IEBWSBKVSA-N 439.314 4.359 0 1 IIAF COc1cc2c(Nc3cccc4ccoc34)ncnc2cc1OCCCN1CCOCC1 13559415 YFRIJEQZCPTEHD-UHFFFAOYSA-N 434.496 4.229 0 1 IIAF CN1CCC[C@@H](Cn2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)C1 14943786 HBSZWHXBVARXJV-QGZVFWFLSA-N 438.531 4.032 0 1 IIAF CCS(=O)(=O)N[C@H]1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1 28949658 GUQBISCYWXXXQL-FQEVSTJZSA-N 440.565 4.498 0 1 IIAF Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)C[C@@H]1C)O3 38561261 SZQOJBUUZPJIPU-FPOVZHCZSA-N 440.547 4.442 0 1 IIAF C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1 82141851 IHZSOTKHMWMGOC-QAPCUYQASA-N 434.496 4.386 0 1 IIAF CCC(=O)N1CCc2cc(-c3csc(NC(=O)c4cc(OC)cc(OC)c4)n3)ccc21 95755347 RVQOWIXXQMMANY-UHFFFAOYSA-N 437.521 4.379 0 1 IIAF COC(=O)c1cc(NC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)cc(C(F)(F)F)c1 205761909 XPXKVXMEVBZGAN-HNNXBMFYSA-N 434.414 4.100 0 1 IIAF FC(F)(F)Oc1cc2nc(-c3nccnc3I)[nH]c2cc1Cl 587186914 ZUQBHSBNDXINSR-UHFFFAOYSA-N 440.550 4.177 0 1 IIAF CN(C)C(=O)COc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587341835 YTKZZQQOAVHBEZ-AOYPEHQESA-N 449.478 4.273 0 1 IIAF CC(C)(C)OC(=O)[C@]1(C2=COCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355964 HRXKJRSBJJPIPP-GBXCKJPGSA-N 426.440 4.275 0 1 IIAF COc1ccc(OC)c([S@@](=O)c2ccccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587411296 ZELUKERJLUBIPY-BGOLNKOXSA-N 437.517 4.468 0 1 IIAF COc1cc2c3c(c1)O[C@](C[C@@H](C)C(=O)O)(c1cccc(Br)c1)[C@@H](C2)C3=O 587416832 GITQBAPAYVDEJN-BSPLBBPOSA-N 431.282 4.211 0 1 IIAF C[C@@]1(CCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582929 PMILGAHZNCDFPB-RLWLMLJZSA-N 443.455 4.189 0 1 IIAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583785 UWOQPVKJZZSVQT-ZCLJVBCSSA-N 425.481 4.370 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3ncc(Br)nc23)N1 587687163 XSMZXGXLMIGWQQ-NXSYQRQQSA-N 440.114 4.246 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCC(=O)NCC2CC2)N1 587753095 FYUYVFDIFYMVDG-MCMMXHMISA-N 447.348 4.117 0 1 IIAF CCOC(=O)Cn1c(C)cc2c1CCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587758629 RANBMUOPOHDEIY-MCMMXHMISA-N 449.364 4.375 0 1 IIAF O=C(O)Cc1ccc(Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc1 587960527 DGWRDOGGJSWICK-UHFFFAOYSA-N 429.192 4.442 0 1 IIAF CC(C)(C)OC(=O)NCCCC[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962672565 UGEBGNCJXNLWKL-DVECYGJZSA-N 427.545 4.070 0 1 IIAF COc1ccc([C@]2(Cc3cccc(F)c3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963232504 OCMVPGZSGPAENC-BDYUSTAISA-N 442.490 4.468 0 1 IIAF CNc1ncc([C@@]2(CC(=O)Nc3ccccc3)NCCc3c(OC)ccc(Cl)c32)s1 963272302 ZKKCWJLTKYVMNS-JOCHJYFZSA-N 442.972 4.265 0 1 IIAF O=C(O)CCCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772600575 ZVYQSULPIKMAJV-ACCUITESSA-N 441.491 4.467 0 1 IIAF CC(C)C(C/C=C1/C[C@@](CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)C(C)C 1772611617 JSXUDEUMWQFINT-QWKGGRSRSA-N 427.541 4.258 0 1 IIAF Cc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1 1857586198 XCFVPWQVYSVMHU-UHFFFAOYSA-N 428.536 4.274 0 1 IIAF CCCSc1nc(Sc2n[nH]c(=N)s2)c2[nH]c(=Nc3ccccc3)sc2n1 1857634620 IXTQZMXFRMYZNR-UHFFFAOYSA-N 433.613 4.169 0 1 IIAF COc1ccc2c(OCc3nnc4sc(-c5cc6ccccc6[nH]5)nn34)ccnc2c1 1857636954 QXHQEQPUACOBBC-UHFFFAOYSA-N 428.477 4.470 0 1 IIAF O=C(Nc1nc2c(s1)C[C@H](N1C(=O)c3ccccc3C1=O)CC2)Nc1ccccc1F 1857648152 JDJSDBQHPJEGIG-GFCCVEGCSA-N 436.468 4.080 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@@H]2[C@H]1O 2356578299 MJOCWIRAQQCXNU-BAGDFANOSA-N 434.665 4.379 0 1 IIAF Cc1c(O)c(C)c2c(c1O)C(=O)O[C@](C)(Oc1cc(O)c3c(c1C)[C@H](C)[C@H](C)OC3)C2 2356852152 QNPFUVLURYJZBM-GMDXCGJLSA-N 428.481 4.259 0 1 IIAF Cc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(C)c1 2928067 NYHUZWRGOFODCV-UHFFFAOYSA-N 449.370 4.166 0 1 IIAF CC(C)(CO)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4208867 NKMLLXHMZVTNNF-PKOBYXMFSA-N 439.314 4.359 0 1 IIAF O=C(C(c1ccccc1)c1ccccc1)N1Cc2ncn(Cc3ccccc3)c2C[C@H]1CO 13446940 AZBFZNAFWMCMQD-DEOSSOPVSA-N 437.543 4.009 0 1 IIAF COc1ccc(-c2nc(CNC(=O)N3CCOCC3)sc2-c2ccc(OC)cc2)cc1 13735829 FQGMQBHQTQHUAI-UHFFFAOYSA-N 439.537 4.036 0 1 IIAF C[C@H]([C@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1ccnc1)N(C)C 28344458 GNOBXZHCXJWOKL-IQGLISFBSA-N 428.536 4.254 0 1 IIAF O=C(NC1CC1)c1ccc(OC[C@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F 71332949 RWBWCXVARSSZKV-FOIQADDNSA-N 444.938 4.093 0 1 IIAF O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN([C@H]3CCCNC3)C2)c2ccccc21 73240687 YVMHHVZDNUCECN-UQBPGWFLSA-N 434.971 4.177 0 1 IIAF CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)(C)C)N(CCC(C)(C)C)C1=O 100424985 FFVGICOPQHHFQE-HXUWFJFHSA-N 448.585 4.082 0 1 IIAF NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1 113150102 RFOYLHJUGAYDMK-DEOSSOPVSA-N 425.488 4.273 0 1 IIAF CC(C)(C)c1ccc(NC(=O)N2CC=C(c3ncc([C@@H](O)CO)cc3Cl)CC2)cc1 138793916 HBPAJYCKDZYFAM-FQEVSTJZSA-N 429.948 4.379 0 1 IIAF O=C(N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1)[C@H]1CCCO1 167136540 GXOSTSAHJYMENX-LADGPHEKSA-N 431.536 4.465 0 1 IIAF O=C([C@@H]1CCCN(c2ccc3[nH]c(COc4ccc(Cl)cc4)nc3n2)C1)N1CCCC1 221393425 JYRWLWCXEMZEOD-MRXNPFEDSA-N 439.947 4.029 0 1 IIAF CN1CCN(c2ccc3nc(C[S@@](=O)C(c4ccccc4)c4ccccc4)[nH]c3c2)CC1 586960808 PMRMHIRENZTVCX-JGCGQSQUSA-N 444.604 4.353 0 1 IIAF NS(=O)(=O)c1cccc2nc(/C=C\c3ccc(-c4ccc(Br)cc4)o3)[nH]c12 586998685 NHANRCBQETUTRX-LUAWRHEFSA-N 444.310 4.403 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(CCC(=O)N3CCc4cccc2c43)[C@H]1c1ccc(F)cc1 587350877 YSTLZUOHDJLDAQ-JYFHCDHNSA-N 429.447 4.469 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)cc1)(C1CCN(C(C)=O)CC1)[C@@H](C2)C3=O 587423491 UPDYPEFFNYJGQS-RDPSFJRHSA-N 425.912 4.250 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1c[nH]c4cccc(I)c14)[C@@H](C2)C3=O 587427022 GJLVNAJHRWKMPS-FKIZINRSSA-N 445.256 4.444 0 1 IIAF O=C(O)c1ccc([C@@]2(c3cc[nH]c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588867 MJYUDIDBRTUTLY-BWKNWUBXSA-N 427.412 4.324 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)C(F)(F)Br)N1 587705707 NZHQPBPPNXCZMD-CPFSXVBKSA-N 429.074 4.285 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(F)cc1S(C)(=O)=O 587865142 RFAFNYJNANATNT-UHFFFAOYSA-N 428.407 4.499 0 1 IIAF C[C@H](c1ccccc1)N1C[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C)(C)C1=O 962716459 ULPNTDIWUGGOBN-NFHUAXAMSA-N 430.470 4.157 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](C2=Cc3cc(Cl)cc(Br)c3OC2)N1 962909369 WXKQRJLVWIMOGR-RDJZCZTQSA-N 438.680 4.358 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)CCc1n[nH]c2ccccc12 963133454 BIWMDAUUIVIZJJ-JTSKRJEESA-N 442.541 4.114 0 1 IIAF CN1CCc2c(Br)cccc2[C@@]12C1=C(C(C)(C)C)NO[C@]1(O)c1ccccc12 963282885 ZMDDWFSHUIKLIL-DHIUTWEWSA-N 441.369 4.174 0 1 IIAF Ic1ccc(-c2nn(-c3ccccc3)cc2Cn2ccnc2)cc1 1772584492 QAGHGIFKKRHDRS-UHFFFAOYSA-N 426.261 4.389 0 1 IIAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc(OC)cc2OC)C(=O)OC)cc1 1772598396 XBVMXQBXLSWQAC-MZNJEOGPSA-N 443.540 4.092 0 1 IIAF CCCS[C@@H]1C[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O 1857553858 YHOFLWSJCDSTOO-QHAWAJNXSA-N 433.595 4.343 0 1 IIAF CCC=CCC=CCC=CC=CC=C[C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)O 2356512812 FTIGTMSREJDHKN-HBMCJLEFSA-N 437.602 4.087 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)C=CSC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356624973 VZCQZASXHFXLSM-LEWJYISDSA-N 444.505 4.303 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4204871 NXMKYMDDLSWRGD-RRPUWOKSSA-N 436.533 4.088 0 1 IIAF CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccccc4)c3)cc21 14954305 FQFROAXLLJKTJG-UHFFFAOYSA-N 441.451 4.128 0 1 IIAF CCC(=O)Nc1cc(C)c(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)c(OC)c1 26750268 SLJFGAPRRZWETF-UHFFFAOYSA-N 437.584 4.131 0 1 IIAF COc1ccc2sc(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2c1 28979031 HAKUXQKDYZJDMN-UHFFFAOYSA-N 444.456 4.101 0 1 IIAF Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 40368861 NYZTYOCWQZDJNH-CVJCWKNESA-N 443.587 4.469 0 1 IIAF CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1-2 43073134 ZYQQOKGIAQYZJN-UHFFFAOYSA-N 439.899 4.414 0 1 IIAF O=C1CC(c2ccccc2)CC(=O)N1CCCCN1CCN(c2ccccc2Cl)CC1 72172364 LCQWPVVMQXWHCZ-UHFFFAOYSA-N 439.987 4.175 0 1 IIAF Cc1cccc(-n2nc(C)c(-c3ccc(OC4CCN(C5CCC5)CC4)cc3)cc2=O)n1 82150430 YOBFYQPQJKTEBG-UHFFFAOYSA-N 430.552 4.307 0 1 IIAF O=C(C1CCCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1ccc(Cl)cc1 95667267 CWVGTPWIGWENKJ-RPWUZVMVSA-N 438.999 4.462 0 1 IIAF C[C@@H](c1ccc(-c2c[nH]c(=O)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O 96178410 LWFOKXHIQIVPRS-QYBDOPJKSA-N 447.535 4.397 0 1 IIAF CCCCN(CC)CCCNC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1 101563150 URKMEZCXEFNRPV-UHFFFAOYSA-N 425.602 4.444 0 1 IIAF CCOC(=O)[C@H](C)Sc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1 103204908 GABADMKQGUKQIQ-JTQLQIEISA-N 434.514 4.223 0 1 IIAF CC(C)c1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1 113764366 ULFGUFFMEYNCKQ-UHFFFAOYSA-N 445.479 4.093 0 1 IIAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1cnccn1)c1ccc(C(C)(C)C)cc1 139565724 HSTDAKUBWZGUEP-QFIPXVFZSA-N 445.567 4.472 0 1 IIAF CCCc1ncc(Cc2cnc3ccc(OCC(N)=O)cc3c2)c2cc(OC)c(OC)cc12 145119330 LGQWCZPGJCUFCB-UHFFFAOYSA-N 445.519 4.208 0 1 IIAF O=C(c1ccccc1-c1cc(CCc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCCC1 167624346 QNBHTSGVYVJPOT-UHFFFAOYSA-N 445.538 4.476 0 1 IIAF CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N(C)Cc3ccc(OC)cc3)cc21 169309918 NZPBJYPOVSWTKH-YTTGMZPUSA-N 448.544 4.114 0 1 IIAF C[C@@H](O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1 169311746 ZTBLTOAOJZBTPZ-OAHLLOKOSA-N 444.940 4.471 0 1 IIAF O=C(/C=C/CN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311847 HJQXQSGWELLIGJ-OWOJBTEDSA-N 447.923 4.054 0 1 IIAF CCC(C)(C)[C@@H](O)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707343 AWNPDHKLONTKDQ-CYFREDJKSA-N 446.551 4.084 0 1 IIAF O=C(NCc1ccccc1)C1=CC[C@]23CCN(CC4CC4)C[C@]2(C1)Cc1ccc(O)cc13 169727654 GSIVVMWCXIZWND-VSGBNLITSA-N 428.576 4.325 0 1 IIAF Cc1cc(C(=O)N2CC[C@H]2c2noc(-c3cccc(Cl)c3C)n2)c(-n2nccn2)cc1C 218120667 BAWRVITXGCLSQL-IBGZPJMESA-N 448.914 4.483 0 1 IIAF C[C@@H]1CN[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 257765572 ZHFCFFSSVSIEIR-BOTDNBNBSA-N 431.661 4.338 0 1 IIAF endogenous,in-man Cc1ccccc1CN1CCC(N2C[C@H]3C[C@H](n4c(=O)[nH]c5ccccc54)C[C@H]3C2)CC1 261159955 QRRQQYRPTIHQKL-FIDNPTQWSA-N 430.596 4.186 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299884339 SWNPCVSGMASGNT-CCMJGWDWSA-N 438.330 4.291 0 1 IIAF COc1cc2nc(N3CCCC3)[nH]c(=NCCCCCN3CCCC3)c2cc1OC(C)C 473114960 PPVAFBFJRCLPRC-UHFFFAOYSA-N 441.620 4.126 0 1 IIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(C)cc(Br)c2[nH]1 586965157 SFCDGNQJMYZECX-UHFFFAOYSA-N 446.378 4.091 0 1 IIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc5c(cc4[nH]3)OCC(=O)N5)cc2)cc1F 587146944 AHWLWDGZIBBBNP-UHFFFAOYSA-N 444.466 4.040 0 1 IIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cccc(O)c2[nH]1 587217455 CQZMOXYGAZHYEE-QGZVFWFLSA-N 425.485 4.358 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(CCC(=O)N3CCc4cccc2c43)[C@@H]1c1ccc(F)cc1 587350889 YSTLZUOHDJLDAQ-ZEQKJWHPSA-N 429.447 4.469 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1ccc(OC)c(OC)c1)CC2=O 587483129 VGIZPAWTCXHICV-DEOSSOPVSA-N 428.481 4.176 0 1 IIAF Nc1ccc2c(c1)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577138 JCMCVSZPFWDGNX-KCWPFWIISA-N 435.435 4.424 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609107 UTOBZXLGPBESOU-NZQKXSOJSA-N 439.489 4.031 0 1 IIAF C=C1C=C(C(=O)n2ncc3ccc(Cl)cc3c2=O)n2nc(-c3ccc(F)cc3)cc2N1 587651163 DTNZUELTACPMTF-UHFFFAOYSA-N 433.830 4.173 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c(N3CCN(C)CC3)c2)N1 587719107 OVKWQXQGNBFQGK-LRTDBIEQSA-N 436.344 4.103 0 1 IIAF C[C@H]1CN(c2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)C[C@@H](C)O1 587766806 HYQALQOCMDYNTN-GEBUAUGYSA-N 434.353 4.220 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587808753 PDZQTXBPJZMNBA-LACYOAMESA-N 432.333 4.492 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587840095 JJUOGSUIJVTOON-PMWUCFBVSA-N 446.382 4.032 0 1 IIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@]1(CCn3cccc3C1)N2C(=O)OC(C)(C)C 962713711 NKABYPKDFKLZKP-JWQCQUIFSA-N 440.515 4.120 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1C=CCC[C@@H]1[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975809 MTILGGNBVPTHKA-OOFAAZBHSA-N 442.890 4.118 0 1 IIAF COc1cccc2cc3c(nc12)[C@@H](c1cc(Br)c(Br)[nH]1)NCC3 963061738 VHMMAKVVDOOHSX-MRXNPFEDSA-N 437.135 4.332 0 1 IIAF CCc1nc2cccc([C@@]3(C)c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)c2o1 963146674 NKQCMIIRRVIQGA-QRQCRPRQSA-N 443.525 4.357 0 1 IIAF C[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@@H](C)N1 1772592468 SIPFNLUMBAVCLD-OKILXGFUSA-N 430.430 4.263 0 1 IIAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCC[C@](O)(CO)O2 2356378963 YYHKEZLLHMMPDQ-GZLVJTPJSA-N 446.628 4.149 0 1 IIAF COC(=O)C[C@]12CCCN3CC[C@]4(c5ccccc5N(C(=O)c5ccccc5)[C@@H]4CC1)[C@H]32 2356450171 KBYSLFAJKDGRQX-DRZCSJLFSA-N 430.548 4.165 0 1 IIAF O=C(c1ccc(C[S@](=O)c2cccc(Cl)c2)o1)N1CCC(N2CCCCC2)CC1 20514577 FSEFNXSEKFUSCR-GDLZYMKVSA-N 434.989 4.331 0 1 IIAF CC(C)[C@H](NC(=O)[C@H]1[C@@H](c2ccccc2)N1Cc1ccccc1)C(=O)OCc1ccccc1 28530227 RPOWSWXHRMOKOW-RJBCXZGHSA-N 442.559 4.496 0 1 IIAF O=C(NCCc1cccs1)c1ccc(N2CCC(Oc3ccccc3Cl)CC2)nn1 28655381 SSFKAESTTTUQOJ-UHFFFAOYSA-N 442.972 4.212 0 1 IIAF CCOC(=O)c1nocc1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1 45253172 BCTDBMGJBMEKAQ-LJQANCHMSA-N 436.512 4.142 0 1 IIAF Cc1cccnc1CN1CCC2(CC1)NC(=O)N(c1ccc(-c3ccccc3)cc1)C2=O 68247858 HSWJYBAKPBFSOV-UHFFFAOYSA-N 426.520 4.148 0 1 IIAF COc1cc2nc(N(C)C[C@@H](O)c3ccccc3)nc(NCc3ccccc3)c2cc1OC 82126446 HMCHDPSWJQTWNB-JOCHJYFZSA-N 444.535 4.429 0 1 IIAF CCCC[C@@H](CC)CNc1nc(N[C@@H]2CCCCNC2=O)c2cc(OC)c(OC)cc2n1 82130687 JOBWZNWQDAMCQC-SJLPKXTDSA-N 443.592 4.356 0 1 IIAF COc1ccc(C(=O)OCCCCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC 95583751 XOXTXJAJWZWYKE-FQEVSTJZSA-N 442.556 4.167 0 1 IIAF CCC[C@H](NC(=O)[C@@H](N)CCCCN)P(=O)(Oc1ccccc1)Oc1ccccc1 96167902 YRUODNOQCVIIQZ-LEWJYISDSA-N 433.489 4.036 0 1 IIAF CCCCOc1ccc(C(=O)N(C)[C@@H]2Cc3ccc(CN4C[C@@H]5CC[C@H]4C5)cc3C2)nc1 96174236 WCJZMMHLPUMBPX-FGCOXFRFSA-N 433.596 4.484 0 1 IIAF CC(C)(CNC(=O)c1nc(C#N)c2cc(Oc3ccccc3Cl)ccc2c1O)C(=O)O 146701211 OKOWVDHMDTZQGX-UHFFFAOYSA-N 439.855 4.098 0 1 IIAF Clc1nc(N2CCC[C@@H](Cc3nccs3)C2)c2ccc(N3CCOCC3)cc2n1 199431383 UAESOZMDFJQGFN-HNNXBMFYSA-N 429.977 4.035 0 1 IIAF COc1ccc(CCNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1 203003311 DIFCERRUTWQJFZ-UHFFFAOYSA-N 429.322 4.246 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)[C@](CCCN1CCOCC1)(c1ccccc1)C(=O)N2 219446447 RCDXBRVBXOOZMO-SANMLTNESA-N 431.536 4.309 0 1 IIAF CC(C)=C[C@@H]1Oc2cc(O)ccc2-c2oc3cc4c(c(O)c3c(=O)c21)C[C@@H](C(C)(C)O)O4 238758022 RIFOGIFJTMGAQN-HKUYNNGSSA-N 436.460 4.345 0 1 IIAF CN1C[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)O[C@H]2CCCC[C@H]21 299807313 WOGXTMUXAKBBQQ-TZRRMPRUSA-N 426.513 4.395 0 1 IIAF NC(=O)c1cccc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc12 586983390 BXJRNGWQWGOKND-UHFFFAOYSA-N 435.281 4.344 0 1 IIAF CC(C)(C)OC(=O)N1Cc2nc3cccc4c3c(c2C[C@@H]1C(=O)O)-c1ccccc1C4=O 587103952 CLOIYNIZCDBTIA-LJQANCHMSA-N 430.460 4.193 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2c(CC)cc(Br)cc21 587459455 XEFZSNYYLXHEED-NRFANRHFSA-N 430.298 4.482 0 1 IIAF O=C(NCCC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)OCc1ccccc1 587572116 NLMLMJZSCGFFNC-UNMCSNQZSA-N 433.460 4.429 0 1 IIAF COC(=O)C[C@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587712185 ZXEKZAIXOGMRJK-UHLUBPPHSA-N 434.174 4.078 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c(N3CCN(C)CC3)c2)N1 587722239 XOTPVPJLYNXYGJ-YEJXKQKISA-N 436.344 4.103 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@@H](O)[C@@H](C2)N3Cc2ccccc2)N1 587772492 VPHIPLDQHYJOEC-GJTFHPQTSA-N 445.376 4.116 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(-c3cc(C=O)ccn3)c2)N1 587772868 PIIDNPNCGMNXIH-LAJNKCICSA-N 426.289 4.481 0 1 IIAF Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2-c2nc3ccccc3[nH]2)cc1 653837620 HIMCDCBIIUKINL-UHFFFAOYSA-N 429.505 4.038 0 1 IIAF Cc1cc2c(cc1F)[C@](c1cccc(Br)c1)(c1c[nH]c(C(=O)O)c1)NCC2 962373824 JYKKLAAYOBVSNP-NRFANRHFSA-N 429.289 4.361 0 1 IIAF CC(C)Nc1cc(-n2ncc3cc(Cl)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)F 1772611822 HWPJPHASWPXBPQ-MRXNPFEDSA-N 436.894 4.105 0 1 IIAF COc1nc(C(=O)[C@@H]2C[C@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(C)c2ccccc12 1772653129 DZNDJYYQJOMNIM-RTBURBONSA-N 431.492 4.398 0 1 IIAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ccccc43)cc2)cn1 1857643006 IHXIUXTVAVADKO-ZCYQVOJMSA-N 428.536 4.123 0 1 IIAF Cc1ncc(-c2ccc3c(c2)N(c2cnc4c(c2)C(C)(C)C(=O)N4C)C(=O)C3(C)C)cn1 1857760247 LPQZXFAKLZIAFI-UHFFFAOYSA-N 427.508 4.057 0 1 IIAF COc1cc(O)c(C)c2c1[C@H](c1ccc3n1C(=O)c1c-3[nH]c3ccccc3c1=O)O[C@@H](C)C2 2356443037 YMMHCLHJARLKFK-VDBVYFBLSA-N 442.471 4.072 0 1 IIAF CCN(CC)[C@H]1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 12749408 KJYLCFIPZIASKR-VWLOTQADSA-N 449.639 4.329 0 3 IIAF CC(C)c1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3cccnc3)no2)cc1 61930057 XYNXEBFMRZSYPV-QFIPXVFZSA-N 432.524 4.490 0 3 IIAF Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccncc2)c1C(=O)NCc1ccc(Cl)cc1 169303173 OVBQBEWESIHECR-UHFFFAOYSA-N 430.895 4.473 0 3 IIAF Cc1cccc(C)c1-n1nnnc1[C@](C)(CCCCC(=O)O)NCc1ccc(F)cc1 205857447 VNMZGRYQTMXXEH-QHCPKHFHSA-N 425.508 4.068 0 3 IIAF COc1ccc([C@H]2CN3C(=O)CN(C4CCCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2129232 BZUCWLFGQYAQAP-JIPXPUAJSA-N 443.547 4.151 0 1 IIAF biogenic CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(C)cc3C)c21 2928065 QCYUQJZAZLRXAQ-UHFFFAOYSA-N 437.359 4.166 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4040566 DEHPFTVTZJKCRX-VAQLEPBLSA-N 444.579 4.064 0 1 IIAF Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4cccc(N(C)C)c4)cc3)cc2N)cc1 26391433 WOUPQTPGQMTJIA-UHFFFAOYSA-N 447.564 4.297 0 1 IIAF CCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)O[C@H](C4=CCOC4=O)C[C@@H]32)[C@]1(C)CO 28956212 YZMGEFFHFZJEGF-KNCKFUCXSA-N 448.600 4.334 0 1 IIAF Cc1cc(N)c2cc(CC(=O)C(C)(C)C(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 98188302 KTDMFTWEWVZLMJ-UHFFFAOYSA-N 441.535 4.341 0 1 IIAF C[C@@H]1CC(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)=C[C@@H](O)C1 140146307 JSWXHRIKDWHCOW-HIFRSBDPSA-N 436.462 4.431 0 1 IIAF O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(F)cc2)[C@H]2CC[C@H]21 204914722 YKQQDFBLNIXCDS-IZIIKQMZSA-N 436.483 4.162 0 1 IIAF O=C(N[C@@H]1CCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205030816 NWDKBBCVWYJPGV-HXUWFJFHSA-N 429.499 4.158 0 1 IIAF CCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 225220395 BQZLLEQGTIRZCM-UHFFFAOYSA-N 435.561 4.378 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(Cl)cc1 261073945 AODQBUUDGUIKCP-SFHVURJKSA-N 428.847 4.496 0 1 IIAF Brc1cncc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12 587018560 HPMZCZBULVOJPP-UHFFFAOYSA-N 429.299 4.206 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(Br)cnc3F)nc2c1 587178052 NLQMWINKGWNMMM-UHFFFAOYSA-N 443.070 4.466 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc(Cl)c(N)c1)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587423223 UEPNPSAIHIMJCG-BXKMTCNYSA-N 435.863 4.320 0 1 IIAF C[C@@]1(c2cc(CN3CCOCC3)cs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615078 VZSVYOKQMGWKSU-URXFXBBRSA-N 437.517 4.163 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(Br)cc2N(C)C)N1 587678695 CSMGLEJYTMNPMQ-VVVCHXIZSA-N 443.158 4.435 0 1 IIAF COC(=O)c1cccc2c1c([C@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)cn2C 587760383 YBSJJZQWGODSIW-GIPWTMENSA-N 431.305 4.490 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccnc(-c3cc(C=O)ccn3)c2)N1 587772871 PIIDNPNCGMNXIH-XUSGNXJCSA-N 426.289 4.481 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21c2ccccc2COc2ccc(CC(=O)O)cc21 963603966 CUIAKOXWJZDZBA-CHAGWJKLSA-N 445.515 4.049 0 1 IIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCC3)c2=O)noc1[C@H]1CCC[C@@H](C(C)(C)C)O1 1772656179 HSVDEPRFXVRJIG-SJORKVTESA-N 430.549 4.425 0 1 IIAF Cc1nc(-c2cccs2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NCc2ccccc2)n1 2356821465 GBCJCAWBNBCCDB-PWRODBHTSA-N 447.608 4.191 0 1 IIAF O=C(C[C@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)NCc1ccccc1 2356822677 FXUYNVASCPKHIY-RTWAWAEBSA-N 435.593 4.442 0 1 IIAF O=C(c1nc2ccccn2c1CN1CCC[C@H](c2nc3ccccc3o2)C1)N1CCCC1 13636937 NJQAHTFEALWHET-SFHVURJKSA-N 429.524 4.091 0 3 IIAF CCc1nc2c(OCc3c(C)noc3C)cccn2c1N(C=O)Cc1ccc(OC)cc1 61902739 BVLKJOJAAOACMD-UHFFFAOYSA-N 434.496 4.252 0 3 IIAF O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl)NC1CCCC1 3059341 SOBAMDBMVRXDBG-UHFFFAOYSA-N 433.986 4.311 0 1 IIAF CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCc3c[nH]cn3)[nH]c(=O)c12 12355066 HFKLWNXZLWTEPV-UHFFFAOYSA-N 437.718 4.140 0 1 IIAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCCN(C)C 26570450 WKGDJVQGCMFBLM-YADHBBJMSA-N 439.600 4.487 0 1 IIAF Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(NN2CCOCC2)ncn1 34802927 XJMUUEMSIJHHBF-UHFFFAOYSA-N 435.919 4.180 0 1 IIAF CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-c2ccncc2)n1 40763215 BRATTWZIZIVAAP-NRFANRHFSA-N 427.593 4.251 0 1 IIAF C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCCOc2ccc(F)cc2)n1C 95920543 AJRDSERGUKXARL-ZDUSSCGKSA-N 434.924 4.270 0 1 IIAF in-vitro O=C(NCc1ccc(F)cc1)[C@@H](CCO)NCCCC(c1ccccc1)c1ccccc1 96915182 QCMRWJQKOMPJOC-AREMUKBSSA-N 434.555 4.395 0 1 IIAF Fc1ccc(-c2c(-c3ccncc3)nn3c(C4C[C@H]5CC[C@H](C4)N5)ccnc23)c2cn[nH]c12 101299465 QMRARKCWJXXDNO-IAGOWNOFSA-N 439.498 4.472 0 1 IIAF COc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 110785275 NIVFRLYMGINQKI-PKTZIBPZSA-N 428.488 4.370 0 1 IIAF O=S(=O)(Nc1ccc(-c2cnc3cn[nH]c3n2)cc1F)c1cccc(Cl)c1Cl 148890063 MBHQIISXEJXGPA-UHFFFAOYSA-N 438.271 4.267 0 1 IIAF CNC(=O)c1cccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)c1 169312113 SCVNWDHTXJYWQM-LJQANCHMSA-N 429.564 4.289 0 1 IIAF Cc1cc(O)n(-c2ccccc2C(=O)OC[C@@H]2CCCN(CCc3ccccc3)C2)c1O 169718206 DLTXAWGDXOBSIA-OAQYLSRUSA-N 434.536 4.308 0 1 IIAF O=C(O)c1cccc(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)c1 218194738 LSYSBGRFOMFXOM-UHFFFAOYSA-N 443.478 4.049 0 1 IIAF C/C=C(\C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C 238762424 PIEMWXYQJOKFCW-LXJLHJBASA-N 426.465 4.393 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 586934808 AZHGMDORIYCJIO-CQSZACIVSA-N 432.855 4.306 0 1 IIAF Brc1ccc([C@H](c2nc3nc(Br)c[nH]c-3n2)N2CCCC2)cc1 586984761 ITSBPXHJLZWOLR-CYBMUJFWSA-N 437.139 4.015 0 1 IIAF FC(F)(F)c1ncc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)nc-2[nH]1 586999730 AWQQOJQCTHUCAG-UPHRSURJSA-N 427.180 4.027 0 1 IIAF O=C(O)c1cc(Br)cc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c12 587007138 MPAWLCDBLOAJHD-UHFFFAOYSA-N 436.063 4.329 0 1 IIAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3ncc(I)cc3[nH]2)s1 587023672 SZGIJLJLOPKUGQ-UHFFFAOYSA-N 443.270 4.033 0 1 IIAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(F)c(F)c(Br)cc2[nH]1 587038662 KLTSIIGCEZLEKB-UHFFFAOYSA-N 432.250 4.469 0 1 IIAF Cc1c(I)cnn1[C@H](C)c1nc2cccc(Br)c2[nH]1 587181910 HTFYSXXZNIYXJH-MRVPVSSYSA-N 431.075 4.044 0 1 IIAF Cc1nn(C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1Br 587539752 JECJFEWRFQFNKR-UTKZUKDTSA-N 443.297 4.389 0 1 IIAF COc1ccc(N/C=C(\[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)[N+](=O)[O-])cc1 587745380 JOHSQGMBAIHLFH-QLRQRMBWSA-N 436.281 4.402 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCOc2ccccc2C(N)=O)N1 587750600 UUASRPLZIRXEDB-YEJXKQKISA-N 435.337 4.296 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C2/SCC(=O)N2C)(c2ccco2)N1 587854520 CJYVUNVLRSNJDC-GRFDSLFXSA-N 437.334 4.006 0 1 IIAF CCCCn1nc(C(=O)n2nc(-c3cccc(F)c3)cc2OCC)c2ccccc2c1=O 587872680 RCLNTOJPFTWOQC-UHFFFAOYSA-N 434.471 4.286 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc([C@H](CC)c3ccc(OC)c(OC)c3)[nH]c2c1 587926037 GOZQDILMYPVXNT-QGZVFWFLSA-N 431.558 4.200 0 1 IIAF CC(C)(CC(=O)O)C[C@]1(c2ccccc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962635193 IPMMRQFEQWFXBM-SVBPBHIXSA-N 446.547 4.468 0 1 IIAF Cc1cccc([C@]2(CCCC(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962694641 HPLUOQGQQKDQCT-NQIIRXRSSA-N 439.405 4.250 0 1 IIAF COC(=O)c1sc2ncc([C@]3(C)N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2c1C 962727672 ADLWKDHJACPBQI-KKSFZXQISA-N 448.466 4.301 0 1 IIAF COc1ccc(C2=COc3c(ccc(OC)c3OC)[C@@]23NCCc2ccc(O)cc23)cc1 963351356 GPUOVPVURMZNEX-SANMLTNESA-N 431.488 4.241 0 1 IIAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@@H]2C 1857585656 VFCOQWDSMKTDCV-ZIAGYGMSSA-N 444.626 4.185 0 1 IIAF C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1 1857651875 JDYUDZBXVQYGPJ-UHFFFAOYSA-N 427.504 4.463 0 1 IIAF COCCC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3F)o2)C[C@@H]1C(C)C 2356863011 UOYNDACQPSQETM-CMKODMSKSA-N 429.536 4.426 0 1 IIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccco2)[C@@H]1c1c[nH]c2ccccc12 4118872 BXCVNEURBYDMOX-ZEQRLZLVSA-N 443.503 4.004 0 3 IIAF O=C(O)Cc1nn(Cc2cc3cc(Br)ccc3s2)c(=O)c2ccccc12 13448993 HWDJFFTUDUJLEP-UHFFFAOYSA-N 429.295 4.049 0 1 IIAF CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1F 13527431 UIFFGJRELUIVDZ-UHFFFAOYSA-N 433.531 4.038 0 1 IIAF CN1CCN(C(=O)NCc2cccc(-c3cccc(-c4cc5cnccc5[nH]4)c3O)c2)CC1 14956697 DONQWHVBGNYWSO-UHFFFAOYSA-N 441.535 4.060 0 1 IIAF CC(C)(C)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCCC1 39107562 KMQAVDUVVBJBAN-KNQAVFIVSA-N 430.589 4.080 0 1 IIAF COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)O)c2C)cc1 53226722 GJYUDCNOWIRHBL-WQRHYEAKSA-N 446.463 4.475 0 1 IIAF C[C@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1 84653050 QKNQLRSRULGFBA-FQEVSTJZSA-N 431.580 4.072 0 1 IIAF CCc1c(C)sc(NC(=O)c2ccc(I)cc2)c1C(=O)OC 95605343 YYNJSKKEOLBWFK-UHFFFAOYSA-N 429.279 4.262 0 1 IIAF O=C(O[C@H](Cn1nnc2ccccc21)C(=O)c1ccc(Cl)cc1Cl)c1cccnc1 103293231 GXRCXJHQJMAHSV-LJQANCHMSA-N 441.274 4.242 0 1 IIAF O=C(c1ccccc1)N1[C@H]2CC[C@@H]1C[C@@H](CNC[C@H]1COc3ccc(Cl)cc3O1)C2 103590297 VDQJQKSTXHXBME-DVWBAYGPSA-N 426.944 4.153 0 1 IIAF investigational Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@@H]1CCC[C@@H](C2)N1 113218787 BGPNNHRJNVSWNZ-JTSKRJEESA-N 444.510 4.182 0 1 IIAF CN(C)c1nc2c(c(NCc3ccccc3)n1)CCN(c1ncccc1C(F)(F)F)CC2 145113652 BCYVZKNTDLHEIS-UHFFFAOYSA-N 442.489 4.174 0 1 IIAF CCOc1ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(=C2C)[C@H]2OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)O)cc1 169350254 LTBBJMYARDUANC-QNNLAROASA-N 440.536 4.069 0 1 IIAF Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCOCC3)cc2F)cn1 224775508 VTXPGBPSIWIZCT-UHFFFAOYSA-N 446.404 4.023 0 1 IIAF COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cc1-c1cccc(F)c1 261084868 CIGOOJJVDMBOLD-IBGZPJMESA-N 428.847 4.496 0 1 IIAF CCOC(=O)Cc1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1 586999049 SZAPWWVWIIWVJW-GQCTYLIASA-N 429.270 4.330 0 1 IIAF O=S(=O)(c1ccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1)C(F)(F)F 587003534 LMRYKTITXOIWCR-UHFFFAOYSA-N 445.220 4.162 0 1 IIAF COc1ccc(-c2nc3cc(Br)ncc3[nH]2)c(I)c1 587179076 PZGWMQPLBDZCJC-UHFFFAOYSA-N 430.043 4.001 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587662000 VWXSYQSGUBLZNL-LJQANCHMSA-N 437.471 4.242 0 1 IIAF O=Cc1ccsc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc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c2c(c(C(=O)c3ccccc3)c(O)c3c(-c4ccccc4)cc(=O)oc23)O1 13376316 FEMNTWKYGRVHIB-LJQANCHMSA-N 442.467 4.471 0 1 IIAF biogenic Cc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1 13605123 JWYKXMWKTRAUDI-UHFFFAOYSA-N 428.488 4.156 0 1 IIAF CN(CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21)C(=O)c1ccccc1 29125552 IRRXLNPEVFVCTK-UHFFFAOYSA-N 446.938 4.231 0 1 IIAF COCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccccc1F 82152782 ZHTHGPQJZQSHFU-ZDUSMZPESA-N 426.536 4.142 0 1 IIAF CN[C@@H]1CCc2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2[C@@H]1Cc1ccccc1 88260876 SPTCBYCVSNSCNG-IZZNHLLZSA-N 434.605 4.334 0 1 IIAF CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118924960 IQROOGHDKSUPMU-SBOBMLLUSA-N 434.661 4.301 0 1 IIAF C[C@@H](c1ccc(-c2ccc(C(=O)N(C)C)nc2)cc1)N1CCC2(CCC(O)CC2)OC1=O 142701953 QXPDKTPQLBKAFT-GGOFIWTKSA-N 437.540 4.027 0 1 IIAF CCCCn1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(C)cc2)c1=O 143008555 CSTQVHSGLNKRJV-UHFFFAOYSA-N 432.446 4.324 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CN(S(C)(=O)=O)CCC[C@]34C)[C@@H]1CC=C2n1cncc1C#N 169268926 IGKFYOZUDOFHRS-MWACGWALSA-N 442.629 4.120 0 1 IIAF Cc1cccc(Cl)c1NC(=O)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724960 ZRTGBNKBPFUZLP-AEFFLSMTSA-N 438.915 4.094 0 1 IIAF CN(C)C(=O)NC[C@H]1CC[C@H](CN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 253638733 ATFLUEAKGONIBT-QAQDUYKDSA-N 427.420 4.193 0 1 IIAF COc1cc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2cc1Cl 586943835 GWRWJZZNKJXTOP-UHFFFAOYSA-N 447.969 4.474 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2cc3c(cc2[nH]1)OCCO3)c1cc(F)ccc1F 587140480 LJBZMSIATLAWOL-UHFFFAOYSA-N 443.431 4.080 0 1 IIAF COC(=O)c1cc2nc(CCNC(=O)Cc3ccccc3)[nH]c2c(F)c1Nc1ccccc1 587228099 FTEVQLBYPMCVTJ-UHFFFAOYSA-N 446.482 4.134 0 1 IIAF COC[C@@]1(CCCCC2OCCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354189 ABSQOSRGBRXVDI-LADGPHEKSA-N 430.472 4.209 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC(=O)N(Cc1ccccc1)CC2 587584373 XDWUJKIRMNCOKB-OZXSUGGESA-N 429.472 4.305 0 1 IIAF Cc1ccc(-c2noc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)cc1 587660025 MJVOXIVKEITAQV-UHFFFAOYSA-N 426.407 4.250 0 1 IIAF CCOC(=O)CCC1(CCC(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587799605 SQYVPLCAFXMGLR-ZDUSSCGKSA-N 444.341 4.004 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(-c3ccccc3)cc2)(C(O)O)N1 587829025 VMAHFQITOCCMKO-FATZIPQQSA-N 442.328 4.344 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cnn(Cc2ccccc2)c1N 587862756 HOMJXRQHWQDYGS-UHFFFAOYSA-N 441.413 4.093 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1oc(-c2ccccc2)nc1C(N)=O 587863221 VIAJJORRQOCAIK-UHFFFAOYSA-N 428.370 4.321 0 1 IIAF COc1ccncc1NC(=O)COc1ccc(C(=O)c2ccccc2Br)cc1 653796417 NQZVBSAZZVLAFZ-UHFFFAOYSA-N 441.281 4.101 0 1 IIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2ccc(Br)cc2N2CCCCC2)N1 962892607 GJMOXTARMCLFBM-ICSRJNTNSA-N 433.321 4.267 0 1 IIAF CC[C@]1(c2ccc(OC)c(C)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963153708 WHDGOFSGVDCQJF-ZHRRBRCNSA-N 432.542 4.360 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccc(S(=O)(=O)Cc2ccccc2)cc1 963613606 UZZREMFDMMZFEO-SSOJOUAXSA-N 437.561 4.301 0 1 IIAF COc1ccc(CC(=O)N2CC(=O)Nc3ccc(C)cc3[C@H]2c2ccccc2)cc1OC 2723613 UINUSJPONHKUIW-AREMUKBSSA-N 430.504 4.125 0 1 IIAF C=CC(C)(C)[C@]12C[C@@H]3c4nc5ccccc5c(=O)n4[C@@H](C)C(=O)N3[C@H]1Nc1ccccc12 14855761 DNOJISVGBFLJOQ-XURYFXCHSA-N 426.520 4.146 0 1 IIAF biogenic COc1ccc(OC)c(-c2cc(-c3c[nH]c4ccccc34)nc(N3CCN(C)CC3)n2)c1 28476103 CBPRIJFIAAMHPH-UHFFFAOYSA-N 429.524 4.061 0 1 IIAF COC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O 36403658 HUKGACBEOZARIH-UHFFFAOYSA-N 448.862 4.267 0 1 IIAF Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cccc(C)c43)c2)c(C(=O)O)c1 40956316 FXLYHVGRUXFBDY-UHFFFAOYSA-N 448.500 4.446 0 1 IIAF CN1CCN(c2ccc3[nH]c(-c4cccc(O)c4)c(Cc4ccccc4)c(=O)c3c2)CC1 72113354 VHIGIINCOQPHIP-UHFFFAOYSA-N 425.532 4.243 0 1 IIAF CN(C)CCOCCOC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82075111 IWBBENBZBZELGR-UHFFFAOYSA-N 440.340 4.114 0 1 IIAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82125998 YVOWHGHCYLFDNB-INIZCTEOSA-N 442.947 4.121 0 1 IIAF Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5cccnc5)CCCCN4[C@H]3CO)cc2)c1 95874180 ZJACNHKRKAUMGK-KWXIBIRDSA-N 441.575 4.122 0 1 IIAF CCN(CC)CCOc1ccc(NC(=O)C2=CC=C[C@H]3C(=O)c4ccccc4N[C@@H]23)cc1 102218143 HXSPLOASCNVZHA-ZJSXRUAMSA-N 431.536 4.135 0 1 IIAF O=C1[C@@H]([C@@H](O)c2ccc3c(c2)OCCO3)Cc2ccccc2N1C/C=C/c1ccccc1 103295587 AVDKOLSIDPXSHE-PPPALZJJSA-N 427.500 4.410 0 1 IIAF CC(C)(C)Cn1cc(-c2cc(C(N)=O)c3c(c2)[C@](O)(C(F)(F)F)c2ccccc2-3)cn1 116910984 WNQDCKNQPGPVJH-QFIPXVFZSA-N 429.442 4.474 0 1 IIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4cncn4C)cc3)oc2c1 139348472 DTBZPISEJAIPRR-HNNXBMFYSA-N 429.480 4.058 0 1 IIAF Cc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cn3)n2)cc1 143370828 NGEAVHKLPUJMIM-UHFFFAOYSA-N 435.491 4.415 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cc(F)c(F)c(F)c2)c2cc[nH]c2c1=O 146434499 FRFZFOWTBUHOKP-UHFFFAOYSA-N 448.422 4.147 0 1 IIAF CC1(C)CCC(N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CC1 148581757 GVBIDQYYPIJJNV-IBGZPJMESA-N 428.598 4.386 0 1 IIAF CCC(CC)C(=O)N1CCC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167006021 PTPQPADJFFVIJB-UHFFFAOYSA-N 436.556 4.435 0 1 IIAF CSCC[C@@H](C(=O)O)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O 219282137 GQQTWRWKYVKKBO-FQEVSTJZSA-N 445.581 4.406 0 1 IIAF O=C(Nc1nc(Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)cs1)c1cccc(O)c1 587019511 MHNOZCLHRZTUBV-UHFFFAOYSA-N 434.399 4.467 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2c(F)cnc(Cl)c2[nH]1 587107913 NKMXPPNKQYZQBM-NSHDSACASA-N 448.829 4.295 0 1 IIAF O=C(c1c(F)cccc1Br)c1c(CO)oc2cc(Br)cnc12 587275451 AYSWAFKRZYYBIR-UHFFFAOYSA-N 429.039 4.215 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2ccc(C(=O)O)c(N)c21 587472317 GFYKXGLLZIJQAM-SANMLTNESA-N 443.455 4.079 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(S(N)(=O)=O)c(Cl)cc1Cl)CC2=O 587485004 IRPYJVMJIZAQRA-IBGZPJMESA-N 444.336 4.180 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(C(F)(F)F)cccc12 587558046 UWFSHUCJNSGOIO-IIBYNOLFSA-N 427.334 4.220 0 1 IIAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)no2)cc1 587867423 DMYKAXBSLBKZEN-UHFFFAOYSA-N 444.369 4.325 0 1 IIAF COC(=O)c1ccc(-n2c(O)ccc2OCCCc2ccccc2)c(O[C@@H]2CCOC2)c1 587924503 AVEATBCQQPVATJ-HXUWFJFHSA-N 437.492 4.149 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@]2(NCCc3c(Cl)cc(Cl)cc32)[C@H](CCCO)C1 963111948 SMUKAYZLLBGEOI-SZNDQCEHSA-N 429.388 4.364 0 1 IIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](Cc2ccccc2Br)(C2CC2)N1 963225066 JETYNRBPPQWVIK-FYYLOGMGSA-N 437.337 4.444 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(CN2CC(=O)c3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772571504 SARJCVIPBYXLOL-MGPUTAFESA-N 428.479 4.116 0 1 IIAF CSc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Oc2ccccc23)cc1 1772611501 AFQJKXFELUYRFD-GKBBYZSKSA-N 442.540 4.142 0 1 IIAF O=C(CSc1nc2c3c([nH]c2c(=O)n1-c1ccccc1)CCCC3)NC1CCCCC1 1772622469 BWOWRUHUSHFTRR-UHFFFAOYSA-N 436.581 4.134 0 1 IIAF COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)OC(C)(C)C 1857761525 COOXOCYRAMOWFJ-UHFFFAOYSA-N 425.441 4.355 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](C)CC)c2cc3ccc(=O)oc3cc2OC1(C)C 2356781523 IUKIVKHFEGKFJN-JDORSLCVSA-N 428.481 4.472 0 1 IIAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCCC[C@@H]1C)[C@@H](c1cccs1)N(C)C2=O 4760033 ZURIZUWJNVXYNG-LVXYXVKQSA-N 428.554 4.077 0 1 IIAF Cc1ccc(CN2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)cc1 14239725 IIHJZTOFPNQZML-UHFFFAOYSA-N 433.788 4.462 0 1 IIAF O[C@@H]1CCN(Cc2ccccc2Br)C[C@H]1N1CCC(c2ccccc2)CC1 22940516 OEGBCLPXHDMCSN-DHIUTWEWSA-N 429.402 4.264 0 1 IIAF O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCN(Cc2ccc3c(c2)OCO3)CC1 28393993 KXBNSOIMMVFGPK-UHFFFAOYSA-N 428.532 4.406 0 1 IIAF Cc1c(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccccc2)C(=O)O)[nH]c2ccccc12 45302226 VCDKTAFVTUHFFH-JOCHJYFZSA-N 441.487 4.154 0 1 IIAF COc1ccc(-c2nc3cc(Cl)ccc3c(=O)n2-c2ccc(S(C)(=O)=O)cc2)cc1 72107218 YWYBZYFTFLCOOM-UHFFFAOYSA-N 440.908 4.118 0 1 IIAF Cc1cc(OCc2cnnn2-c2ccc(Cl)nc2)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21 95594137 RFTPQFKWUHRVIN-KVYZTJHFSA-N 438.915 4.308 0 1 IIAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@H]34)cc2)cc1 95873934 WOJCQJMIKTWWOL-ZONZVBGPSA-N 441.575 4.122 0 1 IIAF CC(C)C[C@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1 103186696 NTHMDBBWWNTVAZ-SFHVURJKSA-N 432.532 4.384 0 1 IIAF CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2CC(F)(F)C2)c1 114345722 PQSAXJVMRVYGLM-GOSISDBHSA-N 439.466 4.276 0 1 IIAF O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccc(=O)[nH]c1 206262777 FHDVDXXLSCUTNI-INIZCTEOSA-N 441.331 4.327 0 1 IIAF Cc1cccnc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]2C 225976865 ZLYMBLCBXFXHPR-LBPRGKRZSA-N 435.837 4.402 0 1 IIAF COc1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2c1 586967641 CVFAOABLPPHEFU-GJZGRUSLSA-N 435.553 4.421 0 1 IIAF O=c1c(-c2nc3ncncc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110762 JYJADWCYDORVFX-UHFFFAOYSA-N 439.319 4.268 0 1 IIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C)cc(C)c5[nH]4)nc3n2)cn1 587130919 QTNRAWGGRJQWLB-UHFFFAOYSA-N 436.470 4.224 0 1 IIAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587182025 KYDPSTMMYJHNHI-QMMMGPOBSA-N 436.175 4.180 0 1 IIAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(F)cc(C(=O)O)c3[nH]2)c(C2CC2)n1 587229258 CUASZYMSHPRXNQ-UHFFFAOYSA-N 426.448 4.364 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c1)O2 587401160 SXABKGFIQHXDBM-QFIPXVFZSA-N 437.540 4.341 0 1 IIAF CCOc1ccc([C@H]2Oc3ccccc3[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1 587456450 VMVZRRMBTNWXKT-CMTYHFORSA-N 442.467 4.440 0 1 IIAF COc1cccc([C@]2([C@H](C)CN(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587573968 VKUBGSTZZMJSQA-NPTLNSMLSA-N 433.504 4.456 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@@H]2C1 587593184 JVDPWGMWVOPEAM-YYWVNILESA-N 437.492 4.225 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(CC(=O)O)c3ccccc23)N1 587755633 IFWMCKISJOYLNN-GTJPDFRWSA-N 431.305 4.425 0 1 IIAF COc1ccc([C@]2(CCn3cncn3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587759959 NBOHMVRQPJZKLD-QKKBWIMNSA-N 445.336 4.056 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587770663 DNQDVBLZKSHCGF-QLCCRKIDSA-N 425.342 4.205 0 1 IIAF Cc1cc2cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c3nnnn3c2cc1C 587794625 NKCHCMJRMANRIV-YUNKPMOVSA-N 440.320 4.420 0 1 IIAF CS(=O)(=O)c1ccc(C2=NN(c3ccc(C(=O)O)cc3)[C@@H](c3ccc(F)cc3)C2)cc1 653760696 PQAATVVBUPKUAT-JOCHJYFZSA-N 438.480 4.283 0 1 IIAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cccc2ncccc12 653873020 XQTKUNFNKQJJCU-UHFFFAOYSA-N 437.883 4.116 0 1 IIAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4nccs4)cc3)c2)c1 653883085 IMFBNHQFFKOFGP-UHFFFAOYSA-N 430.489 4.135 0 1 IIAF NC(=O)N1CCc2sccc2[C@]12c1ccccc1C(=O)c1cccc(Br)c12 962705806 GVZDNSFOLZMJOD-NRFANRHFSA-N 439.334 4.284 0 1 IIAF Cc1ccc([C@]2(c3ccc(C(F)(F)F)cc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cn1 962922101 OXBKJDZQXIPKRA-UNMCSNQZSA-N 430.401 4.439 0 1 IIAF CCOC(=O)[C@@H](Oc1ccc(Cl)cc1)[C@]1(C)NCCc2cc3cccc(OC)c3nc21 963027604 AFIHRCQGJQEJGC-ISKFKSNPSA-N 440.927 4.268 0 1 IIAF C[C@H](Oc1ccccc1O)[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963164929 AQHLNYXGVSEUNO-FUVFPRGESA-N 429.822 4.346 0 1 IIAF CCCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1 1772580402 FJHLPXVADZHKER-UHFFFAOYSA-N 426.524 4.292 0 1 IIAF CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772602844 HTDWQNUOEPBMJS-PLMTUMEDSA-N 445.510 4.013 0 1 IIAF CN(C(=S)Nc1cccnc1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 1857610107 NIKFJOJLPDOKFG-UHFFFAOYSA-N 429.899 4.446 0 1 IIAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764822 SQNWIJPVWLTPDH-GGAORHGYSA-N 436.552 4.246 0 1 IIAF Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(O)(O)C(F)(F)F)c1 3581327 GPBGHVRNVGXPNM-UHFFFAOYSA-N 426.435 4.398 0 1 IIAF in-vivo c1cc(COc2ccc(OCc3ccc4ccccc4n3)cc2)cc(OCc2nnn[nH]2)c1 3790868 BTNKCEIKEDQJMC-UHFFFAOYSA-N 439.475 4.485 0 1 IIAF NCCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1 3806363 JFPPNMCJDHWZDM-QHCPKHFHSA-N 442.556 4.287 0 1 IIAF CC(C)=CCc1c([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@H](O)C2 13303752 PKRYDKCBXWCSAM-TZIWHRDSSA-N 440.492 4.093 0 1 IIAF biogenic COc1ccc([C@]2(O)OC(=O)C(c3cc(OC)ccc3OC)=C2Cc2ccccc2)cc1 13761542 BDMQTGZMPJVDBO-SANMLTNESA-N 432.472 4.111 0 1 IIAF CC1(C)C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21 14962410 GKTSMLVSOHUGPB-IBGZPJMESA-N 426.520 4.408 0 1 IIAF O=C(c1ccco1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(OC(F)(F)F)cc2)c1=O 25429843 HVHIVZAJWLNZKA-ZBFHGGJFSA-N 444.409 4.266 0 1 IIAF biogenic C[C@@H](Cn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2)C(=O)O 28334476 RGSLNAYUQSJEGN-AWEZNQCLSA-N 430.501 4.181 0 1 IIAF CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1)S(=O)(=O)c1ccccc1 28571937 BVXYQBNGCHAKSP-UHFFFAOYSA-N 447.784 4.477 0 1 IIAF CCc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1 28656329 LMFNLMCNYBKJLS-UHFFFAOYSA-N 441.491 4.141 0 1 IIAF COc1ccc(Cn2c(C(=O)O)c(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1 29242662 SQEGFFTYTGPGOF-UHFFFAOYSA-N 443.455 4.076 0 1 IIAF COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCCC3)cc1)[C@H](C)S2(=O)=O 43017665 DVRYVDLSLSFVCU-FDDCHVKYSA-N 445.581 4.246 0 1 IIAF CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(OCC(F)(F)F)cc2)c1)C(=O)O 64361618 LINHEVZRURVOMN-OAHLLOKOSA-N 439.430 4.220 0 1 IIAF COc1ccc(CNc2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1OC 84758032 RSFRMMSXJWXLBM-UHFFFAOYSA-N 433.556 4.182 0 1 IIAF Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OCC(C)C)c1C 95594736 URQTXDVCVHDJGR-UHFFFAOYSA-N 437.544 4.257 0 1 IIAF CC(C)C[C@H](CNC(=O)Cc1c[nH]c2ccccc12)Cc1ccc2c(c1C(=O)O)OCO2 95920997 MHGZHTDTSPSYHZ-INIZCTEOSA-N 436.508 4.159 0 1 IIAF in-vitro CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C 115791432 UNYXRNUZCSNQSF-NNPDTBDGSA-N 428.573 4.233 0 1 IIAF CC(C)Oc1cc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)cnc1N 146476119 QGAWSOACWPPGOD-UHFFFAOYSA-N 425.577 4.008 0 1 IIAF CCOc1ccc2c(c1)N(C(=O)Cc1ccc(-c3n[nH]c(=O)c4ccccc34)cc1)CC2 149865513 RGOXMFMTFITUPB-UHFFFAOYSA-N 425.488 4.121 0 1 IIAF C[C@@H]1CN[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@]2(O)C1 255287025 ZHFCFFSSVSIEIR-JCEQVCBNSA-N 431.661 4.338 0 1 IIAF COc1ccc(Oc2nc(NC[C@@H]3CCCO3)nc(N3CCC[C@@H]4CCCC[C@H]43)n2)cc1 299884783 ULFNVCMNURMWEC-DZFGPLHGSA-N 439.560 4.422 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2cncc(Br)c2[nH]1)c1ccc(F)cc1 587170471 DNWUDKAWRVKBRF-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3ccc(F)c(Br)c3[nH]2)CCC(=O)CC1 587234488 NIJGZMAZELRUBT-UHFFFAOYSA-N 426.286 4.328 0 1 IIAF CCOC(=O)[C@H](Cc1ccccc1)n1cccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431763 RGCAAWIHVCDCQZ-FZOAFFARSA-N 431.488 4.332 0 1 IIAF COc1cc2c(cc1OC)C(=O)N(c1c(C)[nH]c3c(C(=O)O)cccc13)/C(=C/Cl)N2 587638828 RAAHJNQPGQGDPP-RQZCQDPDSA-N 427.844 4.302 0 1 IIAF CC(=O)N/C(=C\c1ccccc1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658551 OOYORFKUEWSAOY-JCMHNJIXSA-N 427.435 4.020 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CC(=O)O)nc2-c2ccccc2)N1 587763559 KEQGKGBGDHPYNZ-LAJNKCICSA-N 444.304 4.160 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](C(=O)C(=O)O)[C@H]1CC[C@@]2(C)C1(C)C 587830243 UVMBPQNFROFRGI-MRSJEQFASA-N 438.337 4.044 0 1 IIAF CCOC(=O)CC[C@@]1(c2ccc(SC)cc2Cl)NCCc2nc3ccccn3c21 962985578 PWXBXYIDIHHJES-QFIPXVFZSA-N 429.973 4.442 0 1 IIAF CCOC(=O)c1oc2c(c1C)C(Cl)=C([C@@H]1N[C@H](C(=O)O)Cc3cc(C)c(O)cc31)CC2 963529186 VTYIUFVVBBEXMC-YWZLYKJASA-N 445.899 4.015 0 1 IIAF Cc1c(O)ccc2c1[C@](c1cccc(Cl)c1)([C@@H]1CCCC[C@H]1C(=O)O)N[C@H](C(=O)O)C2 963529756 XJKAHRVTCKQKGW-FVJVTNMWSA-N 443.927 4.088 0 1 IIAF Cc1[nH]c2cc(CN3CCN(c4ccc(F)cc4)CC3)ccc2c(=O)c1Br 1772592892 ZFZJXOGPPRNLRO-UHFFFAOYSA-N 430.321 4.060 0 1 IIAF COc1cc(C(=O)c2nc(=Nc3cccc(F)c3)[nH]c3ccsc23)cc(OC)c1OC 1857552369 LUGQSGLNZSBQLU-UHFFFAOYSA-N 439.468 4.253 0 1 IIAF CNC(=O)c1ccc(-c2cnc3ncn([C@H](C)c4cc5cccnc5cc4C)c3n2)cc1F 1857593695 CTPFEMKMUNMYFQ-OAHLLOKOSA-N 440.482 4.458 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCN(CC)CC 4054774 ILNLJQZMRARSNW-GGAORHGYSA-N 443.975 4.289 0 1 IIAF CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccc(O)cc4Cl)n3C)(CC1)CC2 38359947 DKVFLOAIDJATMS-UHFFFAOYSA-N 437.993 4.258 0 1 IIAF C[C@@H](CC(=O)N(C)C)CC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 45337900 IZXYJNVWSOPVJL-DFBJGRDBSA-N 442.003 4.078 0 1 IIAF CN1CCN(c2ccc(-c3cnc4c(c3)[C@H](Cc3cc(F)ccc3F)CCN4)cn2)CC1 49808510 AICITFZVAAKYOZ-KRWDZBQOSA-N 435.522 4.316 0 1 IIAF CCN(C)C(=O)c1cnc(NC2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144722 LJOUQMQZUSSMER-UHFFFAOYSA-N 428.533 4.006 0 1 IIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@H]34)cc2)c1 95875661 CTIVKHMDIGUBMH-PFBJBMPXSA-N 441.575 4.122 0 1 IIAF Cc1cc(-c2nccnc2OC2CCN(C(=O)c3nccc4ccccc34)CC2)ccn1 96168936 DJMTWKSQEPSEKR-UHFFFAOYSA-N 425.492 4.079 0 1 IIAF O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ncccc12 96173179 GYQLTUPASRBZDN-UHFFFAOYSA-N 426.524 4.058 0 1 IIAF CCO/C(O)=C1\C(C)=Nc2nc(SCc3cccnc3)nn2[C@@H]1c1ccc(OC)cc1 101907784 YPANRSDUFLZCIO-LFVOPCPISA-N 437.525 4.476 0 1 IIAF O=c1c(NC2CCNCC2)nc2ccccc2n1C1CCN(C2CCCCCCC2)CC1 114765574 DZQXZGHOMFFCGJ-UHFFFAOYSA-N 437.632 4.310 0 1 IIAF CC(C)CN(Cc1ccc(N[C@H]2CC[C@@H](O)CC2)cc1)S(=O)(=O)Cc1ccccc1 147293414 PUYZRMSKPCIHIS-RQNOJGIXSA-N 430.614 4.390 0 1 IIAF O=C(NCCc1ccccc1)C1=CC[C@@]23CCN(CC4CC4)C[C@]2(C1)Cc1ccc(O)cc13 169727655 NTHJVYXPTLUAPN-WDYNHAJCSA-N 442.603 4.367 0 1 IIAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCc3cccc(Cl)c3)ccc1-2 209710321 LLEGEYDOCIYZBF-FQEVSTJZSA-N 438.911 4.257 0 1 IIAF CCn1nc2c(c1C)[C@H](c1ccc(Cl)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O 261074811 ASFZUTSSNARCOL-FQEVSTJZSA-N 438.894 4.413 0 1 IIAF Cc1cc(Br)c2[nH]c([C@H](C)n3ncc(I)c3C)nc2c1 587183336 XIVIBQJFFQYOEE-VIFPVBQESA-N 445.102 4.353 0 1 IIAF C[C@@]1(Cn2cc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324756 UFYBRKUPWQXSIT-QUCCMNQESA-N 431.261 4.308 0 1 IIAF CCC[C@]1(/C(=C/N(C)C)C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338353 PQJCJAHIZKREGA-NMAVWQCASA-N 441.499 4.438 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CN(Cc3ccccc3)C(=O)C23CC3)[C@H]1c1ccc(F)cc1 587347816 VCYYKXLLSSBRGE-WNCULLNHSA-N 443.474 4.452 0 1 IIAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1CC(=O)O 587348529 GXCAMKTUKIDWRL-ZCYQVOJMSA-N 436.435 4.441 0 1 IIAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(Cl)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421986 BIWVYUVPGPTTFB-GTJPDFRWSA-N 440.801 4.362 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CC1(CCNCC1)Oc1ccccc12 587591688 DHQUYTGNSAYHCD-ATIYNZHBSA-N 429.472 4.154 0 1 IIAF COC(=O)c1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1N1CCCC1 587596202 RIHHPYAGRYVLQJ-DHLKQENFSA-N 445.471 4.482 0 1 IIAF Cc1cc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C)c1O 587609657 OUCPPFWLRFDDCU-OFVILXPXSA-N 434.444 4.437 0 1 IIAF CC[C@]1(c2ccccc2OCC(=O)N(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587740260 JBMQLPQDANXKDJ-JLCFBVMHSA-N 449.364 4.243 0 1 IIAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769828 OUVIGQURLGZCDB-GTJPDFRWSA-N 431.305 4.174 0 1 IIAF Cc1nc(N[C@H](C)c2cccc(NC(=O)NC(N)=O)c2)cc(-c2ccc3ncsc3c2)n1 653679367 DWCBKFXESGSMCM-GFCCVEGCSA-N 447.524 4.435 0 1 IIAF COc1ccc2c(c1OC)[C@H](c1cn3cc(C)ccc3n1)N(C(=O)c1ccccc1N)CC2 963139663 MCNADPJCWHYSBL-DEOSSOPVSA-N 442.519 4.030 0 1 IIAF COc1cc(-c2ccc[nH]2)[nH]c1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174991 GOCPCSKGWIJAJC-NVXWUHKLSA-N 439.821 4.379 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21c2ccccc2CC[C@H]1NC(=O)OC(C)(C)C 963643499 ZWLKLNLZQBXPLE-USUFYUJYSA-N 438.568 4.321 0 1 IIAF COc1cc2c(cc1C(=O)NN1CCCCC1)CC[C@@H]1C(C)(C)c3nc(C)ncc3C[C@]21C 1857542270 UMCASUYPDODIQI-YIXXDRMTSA-N 448.611 4.278 0 1 IIAF Cc1noc(C)c1-c1cc(COc2ccc(S(=O)(=O)CC(=O)O)cc2)ccc1Cl 1857640841 VJXAXWLAWCDWOH-UHFFFAOYSA-N 435.885 4.049 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)CCCC(=O)O)C=C3C)[nH]c2c1 2356319441 GQQXQVKWQKDPAQ-NLWGTHIKSA-N 441.572 4.340 0 1 IIAF C[C@H](CCCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O 2356344808 FHMZFRKIYGFIOX-YPFPNKMGSA-N 446.625 4.155 0 1 IIAF Cc1nc(N2CCOCC2)c2c(C)c(C(=O)N3c4ccc(F)cc4CC[C@H]3C)sc2n1 753830 OLAOLKKGHIHCSM-CYBMUJFWSA-N 440.544 4.265 0 1 IIAF O=C(c1cc(C(=O)NC2CCCCC2)c(=O)n(C2CCCCC2)c1)c1cc(F)ccc1O 3262723 OVYBXPSOMDVRKP-UHFFFAOYSA-N 440.515 4.492 0 1 IIAF CCOC(=O)c1cccc(NC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)c1 8611664 CYYXBKREDORJCJ-UHFFFAOYSA-N 443.503 4.388 0 1 IIAF CCN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1 35934563 LBZHIWFHKQIDAE-NRFANRHFSA-N 445.954 4.289 0 1 IIAF CN(CCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 40934413 KLXRJMPRHQNWMF-UHFFFAOYSA-N 447.535 4.179 0 1 IIAF Nc1c(F)c(NCCc2c[nH]c3ccccc23)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 72126924 WRRBRLUZIULMCZ-UHFFFAOYSA-N 438.434 4.031 0 1 IIAF CC(C)n1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82211744 UBOLSIUZZLXDMA-IBGZPJMESA-N 430.593 4.264 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 82213134 HMOHMXJHOHCPCE-QETZGRNESA-N 430.564 4.017 0 1 IIAF O=C1Nc2ccc(Br)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3ccccc32)o1 95559475 PXOKXOJPYSUBEM-LICLKQGHSA-N 449.260 4.264 0 1 IIAF COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N4CCOCC4)sc3n2)cc1 103241985 XKTBQZANTOOAEA-UHFFFAOYSA-N 437.443 4.045 0 1 IIAF Cc1ccc(-n2[nH]c(C(C)(C)C)c/c2=N\C(=O)Nc2cc(COc3cccnc3)n[nH]2)cc1 103527145 OGYYVRWSDKOCHJ-HPNDGRJYSA-N 445.527 4.241 0 1 IIAF in-vitro CCCS(=O)(=O)NCCc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@@H](NC)CC2 143330166 PUNDURVJDDAGII-PKTZIBPZSA-N 435.033 4.072 0 1 IIAF O=C(NC1CC1)c1cccc(-c2cc(CCc3n[nH]c(=O)c4c3CCCC4)ccc2F)c1 169151690 GZFSBRSBVOWSEV-UHFFFAOYSA-N 431.511 4.132 0 1 IIAF Cc1ccccc1[C@]1(O)CCCC[C@H]1N1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1 169361262 YOPNTSIGLQHKEH-FKCDAAJZSA-N 436.571 4.260 0 1 IIAF O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@H](c2ccco2)[C@@H]1C(=O)c1ccco1 169689892 WDQWOQNTQWSXDL-HZPDHXFCSA-N 426.837 4.292 0 1 IIAF CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(NC)CC4)cn3)nc21 169706775 QIQHZHDHJRCDDH-MRXNPFEDSA-N 430.560 4.277 0 1 IIAF CNC(=O)[C@H](CCCCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1)N=O 169724778 FXMFVAHFHJMAQP-FQEVSTJZSA-N 425.485 4.212 0 1 IIAF C[C@@H]1c2nnn(-c3cc(F)ccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 225997057 ZBNSIPDAEHDWPC-SNVBAGLBSA-N 439.800 4.233 0 1 IIAF CN1CCN(c2ccc3nc(C(C)(C)Oc4ccc(Br)cc4)[nH]c3c2)CC1 586996422 PLZMVCLHVGABBZ-UHFFFAOYSA-N 429.362 4.391 0 1 IIAF O=C(NCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1)c1cscn1 587027962 JWOOCXNGEABFFL-UHFFFAOYSA-N 443.326 4.291 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3c(Br)ccnc3[nH]2)cc1 587043458 QUTJKZSGCJDLHW-AWEZNQCLSA-N 433.331 4.007 0 1 IIAF Cc1c(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)nnn1Cc1ccc(Cl)cc1 587073116 BYRQUPAEQMSEKB-UHFFFAOYSA-N 428.205 4.245 0 1 IIAF Fc1cc(F)c(-c2nc3cc(I)cnc3[nH]2)cc1Br 587136957 ZQELNEXMSYBQSW-UHFFFAOYSA-N 435.997 4.270 0 1 IIAF CC(=O)N1C[C@@H]2CC[C@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3cccc1c32 587595525 OYDYDSCOIBSVHY-HIXPLRPKSA-N 427.456 4.493 0 1 IIAF COC(=O)C[C@@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587708641 COPCIUBCKOGKGN-WPPNPWJKSA-N 434.174 4.078 0 1 IIAF CCOC(=O)C[C@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587712117 ZMZLOMXGDVJTNX-RTHLEPHNSA-N 448.201 4.469 0 1 IIAF CCC[C@]1(/C(=C\N(C)C)C(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587753154 GISVDTGRLUEWRA-LKUIFLIVSA-N 427.358 4.126 0 1 IIAF COc1cc2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(O)nc2cc1OC 587779952 WYKIVFFLXKANBN-SBKAZYGRSA-N 447.304 4.483 0 1 IIAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587799271 XQBBFJLBXIHKQS-APBUJDDRSA-N 441.304 4.009 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(-c2ccc(F)cc2)[nH]n1 587867644 LYLVNZLVQMJCDF-UHFFFAOYSA-N 431.349 4.190 0 1 IIAF Cn1cc([C@@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1C(=O)O 961753984 YZQMSUUBMUGGQS-DEOSSOPVSA-N 425.529 4.138 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCc3cc(I)ccc31)N(C)[C@@H](C)C2 962570078 HPVMRTAHACTWAR-YEJXKQKISA-N 449.332 4.375 0 1 IIAF CC(C)(C)c1nc2cncc([C@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c2o1 962702722 SOZHEDFEMSGKCU-ZBFHGGJFSA-N 437.393 4.367 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2C2(C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2)N1 962958850 CXNOJOGQZKGNQM-YZVOILCLSA-N 432.898 4.239 0 1 IIAF COc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCC(C)CC4)CC3)c2)cc1 1857556005 HATNBNIFJNSRCF-UHFFFAOYSA-N 428.598 4.247 0 1 IIAF CO[C@H]1O[C@@]2(OC)C[C@@H](OC)[C@H](C)[C@@H]2[C@H]2[C@@H](C(C)=CCC=C(C)C)C[C@@H](OC(C)=O)[C@@H]12 2356384494 SUYNLZSLCUSGJA-HTOUXFKBSA-N 436.589 4.489 0 1 IIAF CCOCCCn1c(=O)c(NC(=O)c2ccc(OCC)cc2)c2n(c1=S)CCCCC2 3357157 DRLDHMLXBVQUFH-UHFFFAOYSA-N 445.585 4.183 0 3 IIAF CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492522 JXCGHDFUZSVLJC-NRFANRHFSA-N 437.540 4.162 0 1 IIAF COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4207590 BDDGEBKFQGLSMN-MJGOQNOKSA-N 425.287 4.377 0 1 IIAF O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1cccc(F)c1 13743427 YXRDCARZTWGGBD-UHFFFAOYSA-N 425.479 4.476 0 1 IIAF CN(C)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F 13762128 YPEWWAVXGZAWDT-UHFFFAOYSA-N 427.423 4.167 0 1 IIAF CC[C@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O 26771671 DTUXLDCBQQFSPW-QKVFXAPYSA-N 439.508 4.193 0 1 IIAF biogenic O=C(O)c1cn(C2CC2)c2c(F)c(N3CC(Nc4ccc(Cl)cc4)C3)c(F)cc2c1=O 28819222 JXCYRLGATXDTPC-UHFFFAOYSA-N 445.853 4.267 0 1 IIAF CC(C)CN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NCC3 34841818 GVRZRZLXJQOUEQ-NRFANRHFSA-N 449.570 4.487 0 1 IIAF CCCCOCCCNC(=O)c1ccc(CNC(=O)c2coc(-c3cccs3)n2)cc1 82081713 QCCZMPAHPINBMB-UHFFFAOYSA-N 441.553 4.270 0 1 IIAF COCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc(C)c1 82216837 SFFJRRHMWDXVKP-UHFFFAOYSA-N 444.457 4.459 0 1 IIAF O=C(c1ccoc1)N1CCN(c2cc(-c3ccoc3)nc3cc(-c4ccccc4)nn23)CC1 95571470 IZUYQPHOXKRCFJ-UHFFFAOYSA-N 439.475 4.212 0 1 IIAF CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(F)c(F)c1 95588773 RAOKARXIAHRZJT-UHFFFAOYSA-N 443.446 4.471 0 1 IIAF CS(=O)(=O)c1ccc(-c2cccn3nc(Cc4ccc(N5CCCCC5)cc4)nc23)cc1 96169544 UCGNYEWYMMNUGM-UHFFFAOYSA-N 446.576 4.381 0 1 IIAF O=C(COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1c(F)cccc1F 102153410 GXSWSXFPBMDFLS-VMFHFQHDSA-N 428.273 4.180 0 1 IIAF O=C(c1ccccc1)N1[C@H]2[C@H]1[C@H]1CC(OCc3ccccc3)(OCc3ccccc3)[C@H]2O1 102979626 NIPWFCUUSJBQEE-AVGMDSOSSA-N 427.500 4.181 0 1 IIAF CCNc1cc(-c2nccc3c(-n4cnc(-c5cnn(C)c5)c4)cccc23)ccc1C(N)=O 145477611 WYIVQGVKKTYFCG-UHFFFAOYSA-N 437.507 4.019 0 1 IIAF COC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C/C=C/I 169306512 NHXMCNVSIJECMD-PLGJIXRNSA-N 445.728 4.398 0 1 IIAF CCCOC(C)(C)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707246 OZRHTZCWGVUKPR-IBGZPJMESA-N 446.551 4.276 0 1 IIAF Cn1c(C(F)(F)F)cc(C(=O)NCc2cccc(-c3ccc(Cl)cc3)c2)c(O)c1=O 205155654 HMZYUBJCQJIPAW-UHFFFAOYSA-N 436.817 4.360 0 1 IIAF CCOC(=O)Cc1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 586999824 CFZXZSKTFMZZBU-GQCTYLIASA-N 443.297 4.373 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C(=O)c1ccccc1Br 587539402 IJZVIOCFAQJVOJ-LAUBAEHRSA-N 425.234 4.368 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Br)ncc2O)N1 587678003 BYIYCSOQIDKHTE-ZKANADHPSA-N 430.115 4.249 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(Br)cccc12 587684872 QGUZTRABTWYPPA-CQLKUDPESA-N 440.110 4.081 0 1 IIAF CC(=O)Nc1cccc([C@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587741443 NEHWIWUVPAQROO-JOJMYKIBSA-N 446.364 4.400 0 1 IIAF CC(C)S(=O)(=O)c1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587850082 OYCQVZJXVZOTAX-BUXKBTBVSA-N 426.351 4.394 0 1 IIAF Cc1ccnc([C@@]2(c3cccc(F)c3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962638415 TYEDOPWMZYFTMA-VGOFRKELSA-N 446.400 4.319 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1cc(-c3cccc(C(F)(F)F)c3)no1)NCC2 962927051 DNPVSGDFJOYMJP-JOCHJYFZSA-N 429.442 4.471 0 1 IIAF CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@@]1(C)NCCc2cc3cccc(OC)c3nc21 963027615 AFIHRCQGJQEJGC-UPVQGACJSA-N 440.927 4.268 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@H](N2CCC2)C1 1772625659 DYCBLARGWSKQBV-KRWDZBQOSA-N 442.441 4.361 0 1 IIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C@H](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@](N)(CCO)C2 2356826903 HLJNRIFUJYANGT-XYNYHQPUSA-N 443.676 4.109 0 1 IIAF CCCCc1nnc(SCC(=O)OC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 2004068 MWZRJRSBBOOBGW-UHFFFAOYSA-N 439.537 4.299 0 1 IIAF O=C(O)C[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 13730406 YWBGOUXMIVCVPR-KRWDZBQOSA-N 438.977 4.297 0 1 IIAF COc1ccc(CNc2nc(-c3cccnc3Oc3cc(OC)cc(OC)c3)n[nH]2)cc1 28530582 PSJQXRPVGMNRHY-UHFFFAOYSA-N 433.468 4.297 0 1 IIAF C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O 28878932 NGBRGQKQUDYHMS-HNUWJMHESA-N 444.366 4.418 0 1 IIAF C[C@]1(O)CC[C@@H]2[C@]34CCC[C@](C)([C@@H](O)OC3)[C@@H]4CC[C@@]2(C)[C@@H]1Cc1cc(O)ccc1O 34827800 HLSKXEXOMLZSDJ-YBKQAGBYSA-N 430.585 4.359 0 1 IIAF Cc1cccc2[nH]c(-c3ccc(-c4ccc(CNCCN5CCNCC5)cc4)s3)nc12 45192629 FKLCVLMCXFFIQM-UHFFFAOYSA-N 431.609 4.262 0 1 IIAF Cc1cnc(-c2cc(-c3cccnc3)cc3nc(NC(=O)N(C)C(F)(F)F)cn23)nc1 45299534 XGQBLIMXEPFIQW-UHFFFAOYSA-N 427.390 4.145 0 1 IIAF O=c1oc2ccccc2c(O)c1C1=NN(C(=S)Nc2ccccc2)[C@H](c2cccnc2)C1 49088189 FKSLOCAYIOEYFY-IBGZPJMESA-N 442.500 4.442 0 1 IIAF CC1(C)CN(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c21 84602208 PZSZWWKYXIGFLI-UHFFFAOYSA-N 435.597 4.274 0 1 IIAF CS(=O)(=O)Nn1c(SC2CCCCC2)nc2sc(-c3ccccc3)cc2c1=O 84742169 VRNNETZNAHYOJJ-UHFFFAOYSA-N 435.596 4.053 0 1 IIAF CC(C)C[C@@H]1COCc2cn(nn2)CC[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N1 95665190 XNXRHFLGIZJOEC-DNQXCXABSA-N 432.568 4.255 0 1 IIAF C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CN3)[C@H](O)[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 95912241 NDRFXTSOOBKFGG-TXDBDJJYSA-N 429.645 4.258 0 1 IIAF biogenic,in-vitro CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@@H](C2)N3Cc2ccoc2)c2cnccn2)cc1 101022593 GJWYONVIVIVPRK-GOTSBHOMSA-N 428.536 4.448 0 1 IIAF COc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O[C@H]1CO[C@@H]2[C@@H](F)CO[C@H]12 114821822 GBVHHGINCYVVRZ-TVJWEXTRSA-N 449.841 4.058 0 1 IIAF CCNc1cc(-c2cccc3c(-n4cnc(-c5cnn(C)c5)c4)ccnc23)ccc1C(N)=O 145560975 XCLQMKUAWAIEPT-UHFFFAOYSA-N 437.507 4.019 0 1 IIAF COc1cccc(OC)c1[C@@H]1C[C@@H](OC)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 166805531 AMVUFSYRJVKFEF-MAUKXSAKSA-N 425.403 4.091 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2c1 587088818 SBYHXYXKAGOGHP-ZDUSSCGKSA-N 448.495 4.122 0 1 IIAF CN(C)[C@H](c1ccc(F)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 587162771 DESCLNNXIWPHKJ-CYBMUJFWSA-N 430.652 4.006 0 1 IIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517455 NHUPNIDOZFWHPJ-UQBPGWFLSA-N 443.540 4.090 0 1 IIAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521740 JVZGOXFUHHSJIN-SANMLTNESA-N 436.504 4.347 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587772183 YCOCAMSJJBYHPF-ICSGCJEQSA-N 429.333 4.358 0 1 IIAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@@H](C)C(=O)O 587797880 YIONIQJPPKIWQK-ADWYPQAOSA-N 438.293 4.072 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1cc(C(F)(F)F)ccc1=O 587860687 CUYIPMUMTZHVRQ-UHFFFAOYSA-N 445.319 4.098 0 1 IIAF O=C(O)c1ccoc1COc1cccc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962731719 TWKLTYHHUGRFPM-QUCCMNQESA-N 445.393 4.292 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc(CN3CC=CC3)cc2)(C2CC2)N1 962976492 ZYHRIQGDUBKAPJ-RDPSFJRHSA-N 444.909 4.243 0 1 IIAF COc1ccc(Cl)c([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1F 963152453 VIMSRETXBJGKOB-NHYWBVRUSA-N 442.896 4.280 0 1 IIAF CC(=CCCC[C@H](C)CC[C@H](O)C(C)(C)O)CCC=C(C)CC[C@@H](O)[C@@](C)(O)CO 2356580276 RGTRVOVAYMSDEL-ITAIVJFTSA-N 428.654 4.262 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12NC[C@H](C)C[C@H]2O 2356585990 HZPCRABPAIYDCJ-OBWDYCDGSA-N 429.645 4.258 0 1 IIAF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC[C@@H](OC(C)=O)[C@]2(C)OC(C)=O)c2cc(O)c(C(C)C)cc21 2356754907 RYHLIIWRCPVHRD-FXEFVXDJSA-N 446.540 4.445 0 1 IIAF O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCCN1Cc1cccc(OCCO)c1 12431832 HBJBLKPWUQQWIF-XMMPIXPASA-N 447.535 4.238 0 3 IIAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4049238 PRJHSLALXYGMLB-IFMALSPDSA-N 429.923 4.173 0 1 IIAF CN(CCOc1ccc(C[C@@H](Oc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 26253993 CSDXBCRDTKBFAL-HSZRJFAPSA-N 432.476 4.418 0 1 IIAF C[C@H](NC1=NC(=O)C2(CCN(Cc3ccccc3)CC2)O1)c1ccccc1C(F)(F)F 28824023 RLGHAIWROQIAPF-INIZCTEOSA-N 431.458 4.304 0 1 IIAF Cc1oc(-c2cccs2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 29552962 WDFDWXRHRNKDBU-SFHVURJKSA-N 426.519 4.421 0 1 IIAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@@H]1c1ccccc1Cl 40873588 FKMJBQGBDGNAAN-MOPGFXCFSA-N 439.968 4.291 0 1 IIAF COc1cc(OC)c2c(OC(=O)c3ccc(I)cc3)ccnc2c1 45261999 PNRMNXVQGKAOEY-UHFFFAOYSA-N 435.217 4.076 0 1 IIAF Cc1c(NCc2nnc(Nc3ccc(F)c(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C 73221002 LUJZPOPUJGFUFZ-UHFFFAOYSA-N 428.855 4.016 0 1 IIAF CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCC2CCCCC2)cs1 82071466 RAPBHWDLQPSJHP-IBGZPJMESA-N 445.654 4.434 0 1 IIAF CCOCCN(CCOCC)C(=O)c1cnc(N[C@H](C)CC)nc1-c1ccc(F)cc1 82140257 LNVBCCHENLGNRE-QGZVFWFLSA-N 432.540 4.008 0 1 IIAF CN1CCN(Cc2cccc(-c3nc(Nc4cccc(Cl)c4)nc4[nH]cnc34)c2)CC1 84616845 OBIWQQXSWMEUDM-UHFFFAOYSA-N 433.947 4.164 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@@H](c3cccc(F)c3)C2)cc1 95563919 TWTHDBJMRQWRBZ-ZJSXRUAMSA-N 432.451 4.352 0 1 IIAF COc1ccc2ccn(S(=O)(=O)c3ccc(Cl)c(NC4CCN(C)CC4)c3)c2c1 95564935 HYOAEULBIIJTMD-UHFFFAOYSA-N 433.961 4.046 0 1 IIAF Cn1cc(C(=O)NOc2ccccc2Cl)c(OCc2cccc(C(F)(F)F)c2)n1 98083031 MVLKHIFIOOIACY-UHFFFAOYSA-N 425.794 4.395 0 1 IIAF Cn1c(-c2cn(-c3cccc(C(=O)O)c3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1 103258495 AWDXPJVBIPFUMF-UHFFFAOYSA-N 440.438 4.234 0 1 IIAF CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CC[C@H]2c1ccc(F)cc1 113995998 NDVMOVOEROCRIO-SFHVURJKSA-N 445.502 4.377 0 1 IIAF O=C1N[C@H](CCc2ccccc2)[C@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1 169301663 CAYCFGZWKLCWDQ-CYXNTTPDSA-N 440.547 4.062 0 1 IIAF O=C(c1ccccc1)N1[C@H]2[C@@H]3O[C@H](CC3(OCc3ccccc3)OCc3ccccc3)[C@@H]21 195515234 NIPWFCUUSJBQEE-HRSXRIHLSA-N 427.500 4.181 0 1 IIAF O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)ccc2/C1=C/c1ccc[nH]1 205822965 WJYAEHWPOFIRCY-GRSHGNNSSA-N 440.434 4.254 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(F)c2)[C@]12C(=O)Nc1ccccc12 210102447 KVAGGNIIMMROJC-HWBMXIPRSA-N 432.451 4.140 0 1 IIAF C[C@@H]1CCCN1[C@H]1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc2)C1 261150074 OSBYOAIKJPMFDA-BWKNWUBXSA-N 433.600 4.104 0 1 IIAF N[C@H]1CC[C@H](Nc2nccn3c(-c4ccnc(NCc5ccccc5Cl)n4)cnc23)CC1 261168625 SLFXJHVIWBOZDD-QAQDUYKDSA-N 448.962 4.134 0 1 IIAF Cc1cc(Cc2nc3cc(I)cnc3[nH]2)ccc1Br 586975440 CQFFRDLIFFSOFH-UHFFFAOYSA-N 428.071 4.224 0 1 IIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(F)cc2[nH]1 586977739 HOWMWVLZEXIKCP-NSHDSACASA-N 429.087 4.175 0 1 IIAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c(N)ncnc2[nH]1 587117363 GFVKAJOQOGEAIH-QMMMGPOBSA-N 448.478 4.263 0 1 IIAF FC(F)c1c(-c2nc3cc(Br)c(Br)cc3[nH]2)cnc2ncnn12 587128967 VPGLZLRGBDYRBC-UHFFFAOYSA-N 444.037 4.130 0 1 IIAF COC(=O)c1ccc2nc([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)[nH]c2c1OC 587198338 YVPXKINGBGFUTQ-IBGZPJMESA-N 425.485 4.324 0 1 IIAF Cc1cccc(NC(=O)Cc2nc3c(I)cnc(Cl)c3[nH]2)c1C 587239238 NJHHLHPRTHDZMU-UHFFFAOYSA-N 440.672 4.014 0 1 IIAF CCOC(=O)C[C@@]1(c2n[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587793687 KFYNDOMRZJZUPE-XUSGNXJCSA-N 446.320 4.196 0 1 IIAF COC(=O)c1cc(Br)c([C@H]2NCCc3cccc(-c4ccccc4)c32)n1C 962659810 AHOFUQHQAVODBB-FQEVSTJZSA-N 425.326 4.476 0 1 IIAF COc1cc(C)cc2c1OCCC[C@]21N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714758 VOONDDZHSCEKFX-LAUBAEHRSA-N 439.405 4.177 0 1 IIAF CCOC(=O)[C@H](CC)[C@]1(C(C)C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963181307 OBSZTVNVUHLNRA-PJFSTRORSA-N 435.870 4.398 0 1 IIAF CC1=C[C@](C)(O)[C@H](/C(C)=C/C=C/C=C/C=C/[C@]2(C)[C@H]3OC(=O)[C@]2(C)C(=O)[C@@H]3C)O[C@H]1C 1772632501 KSCZOENBBUGNJI-OIPKEOGYSA-N 426.553 4.243 0 1 IIAF O=C(c1cc2cc(F)ccc2[nH]1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1 1857595072 MMBVQHOACHVZCH-QHCPKHFHSA-N 441.506 4.403 0 1 IIAF C[C@H]1CCCCN1CCCNCc1ccc(CCNCCCN2CCCC[C@H]2C)cc1 1857628919 HSKHKHDYBLAYFR-RPBOFIJWSA-N 428.709 4.437 0 1 IIAF O=C(Cc1ccccc1)N1N=C(c2ccccc2OC(F)(F)F)C[C@@]1(O)C(F)(F)F 1857637055 XHZKFRMDRUSRSC-QGZVFWFLSA-N 432.320 4.015 0 1 IIAF CCCCC(=O)O[C@@H]1CC[C@]2(C)C(CCC(C)=CC(=O)O)=C(C)C[C@H](O)[C@H]2[C@@]1(C)CO 2356313414 YLWPZAKRNPPIAM-IRYUZJHDSA-N 436.589 4.396 0 1 IIAF COC[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@@H]12 2356413683 IJWSKYUDLJGSAA-UXYIHQQYSA-N 433.504 4.198 0 1 IIAF CC(=O)CN1Cc2c(cc(O)c3c2O[C@](C)(CCC=C(C)CCC=C(C)C)[C@@H](O)C3)C1=O 2356571176 KOQCPFFTYUHOQO-JYFHCDHNSA-N 441.568 4.464 0 1 IIAF CCCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1C 2692925 WNKWISZWKYVYBA-GOTSBHOMSA-N 446.478 4.474 0 1 IIAF CCc1ncnc(N[C@@H](C)c2ccc(NC(=O)N(C)CCCN(C)C(C)=O)cc2)c1Cl 28887857 HKIKJXYNULKVNR-HNNXBMFYSA-N 446.983 4.198 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1 28960560 RROSILAJIQHZRA-UHFFFAOYSA-N 432.505 4.116 0 1 IIAF CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 34801036 JNVDPIPWLMZECZ-QGZVFWFLSA-N 427.495 4.193 0 1 IIAF in-vitro c1ccc2c(Nc3ccc4c(c3)CCNC4)nnc(Nc3ccc(C4=NCCN4)cc3)c2c1 62242133 RMLPTNJYXRIJII-UHFFFAOYSA-N 435.535 4.113 0 1 IIAF NCc1cc(C(=O)O)ccc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 66100350 WYZPIVWJYBMBAN-HSZRJFAPSA-N 441.535 4.195 0 1 IIAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@](C)(N)CCC)nn1 70463228 IEYALVQXVFNRIE-VBKZILBWSA-N 430.446 4.188 0 1 IIAF CCN[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1 88260964 FAYUCAHTDVXZKE-FTJBHMTQSA-N 440.653 4.199 0 1 IIAF c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)cc1 96941849 ZWUAJDSOCXSIQN-UHFFFAOYSA-N 440.547 4.423 0 1 IIAF COc1cc([C@@H]2C3=C(O)CCCC3=Nc3nc(-c4ccc(O)cc4)nn32)cc(OC)c1OC 103541758 WECKHBUNCBQUBB-OAQYLSRUSA-N 448.479 4.348 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H]2Cc3[nH]ncc3[C@@H]1C[C@@H](c1cccnc1)C2 169344736 KDNVMLRNFBKRHP-UVFQYZLESA-N 448.470 4.058 0 1 IIAF Nc1cccc(Nc2nc(NCc3cc(-c4ccccc4)no3)ncc2Br)n1 203008513 BDLRMSXHWIUUDE-UHFFFAOYSA-N 438.289 4.227 0 1 IIAF CCOCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O 205421564 GRVJTJHNPYILOR-UHFFFAOYSA-N 440.503 4.475 0 1 IIAF O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC2)c1c(F)cccc1F 473086071 GSOBXIVEUTZFSC-UHFFFAOYSA-N 432.423 4.108 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc(CSc5cccc[n+]5[O-])[nH]c4c3)o2)cc1 586969826 ORECKAPPTPPNER-UHFFFAOYSA-N 431.477 4.214 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@]3(C)C=C(c4ccccc4F)NO3)nc2c1 587156683 PBKNTSRKMREJMK-IBGZPJMESA-N 432.249 4.042 0 1 IIAF Cc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2n1 587172640 KGZKCJAIUOHBGJ-HNNXBMFYSA-N 446.530 4.040 0 1 IIAF Ic1nccnc1-c1nc2ccc(OCc3ccccc3)cc2[nH]1 587186678 ONLQNSXMMAENLX-UHFFFAOYSA-N 428.233 4.204 0 1 IIAF CC1=C[C@]2(CC(=O)N1Cc1cccnc1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587338268 CBVPRNSJETYKIJ-AOYPEHQESA-N 444.462 4.360 0 1 IIAF COc1ccc(C2=COc3cc(O)cc(O)c3[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587407020 GVYYVFOODJVMOF-VWLOTQADSA-N 431.444 4.291 0 1 IIAF CC(=O)Oc1cc(OC(C)=O)cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587601502 SKWWQQPGUFLYCA-RDGATRHJSA-N 448.427 4.120 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)Oc3ccc(Cl)cc32)N1 587698235 NFMNAGFROMPXHN-UGZDLDLSSA-N 438.680 4.380 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OC(F)(F)C(=O)O)c2)N1 587716969 FEAVQBAIOFJEFN-FVMDXXJSSA-N 430.220 4.268 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cncc(I)c2)N1 587733652 PGQLVUDPPHGFNU-ANRSDYALSA-N 447.089 4.211 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCC(=O)N2CCCC2)N1 587765559 KAHLASDTRYTKIP-RCDICMHDSA-N 447.348 4.213 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCCO3)N1 587794322 MGCUNDNRALGNCM-WIUDPPPLSA-N 444.304 4.373 0 1 IIAF CC(=O)Oc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC(C)=O 587813369 VIEKPJNQLBLWNM-FVINQWEUSA-N 436.277 4.062 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc(-c2cnn(C)c2)cc(C(F)(F)F)n1 587870743 HUDUTVCZHDNYQY-UHFFFAOYSA-N 432.381 4.286 0 1 IIAF COC(=O)c1cc2nc(Cc3ccc(CC(=O)O)cc3)[nH]c2c(F)c1Nc1ccccc1 587960592 FECXRCIAGVUOAQ-UHFFFAOYSA-N 433.439 4.450 0 1 IIAF O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1CC[C@@H](c2ccccn2)NC1=O 618013151 JPHJSKSNDQJXIN-BKSPAHHJSA-N 438.531 4.079 0 1 IIAF C[C@@H]1CC[C@@]2(C1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963064006 JPVSPTQSTKBADI-NNCRSITRSA-N 428.529 4.181 0 1 IIAF Cc1cccc(C(=O)N[C@@H]2C(=O)N(C)c3c(c(C)nn3C(C)(C)C)[C@@H]2c2ccc(F)cc2)c1 1857549896 OSSOUALBNQPYDM-VXKWHMMOSA-N 448.542 4.301 0 1 IIAF CO[C@@H]1C=CC=CC=CC[C@H](O)[C@H](C)[C@@H](O)C(C)=CCCc2cc(O)cc(c2)NC(=O)C1 2356700527 RRGRSZXGHYXFPP-DZYGSZDNSA-N 441.568 4.045 0 1 IIAF CNc1nc2cnc(Nc3cccc(N(C)C)c3)cc2n1-c1cc(OC)c(OC)c(OC)c1 82081879 URAOUHOYUHRSPW-UHFFFAOYSA-N 448.527 4.298 0 3 IIAF Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCC(C)C)CC4)nnc(C)c3c2C)cc1 8594099 IQFAVXFURYDGMX-UHFFFAOYSA-N 434.588 4.119 0 1 IIAF O=c1[nH]c(-c2ccc(F)cc2)c(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1 26375540 AFYJBMPSMJLSLL-UHFFFAOYSA-N 435.421 4.158 0 1 IIAF COC(C)(OC)c1ccc([C@](O)(Cn2ccnc2)c2ccc(-c3ccncc3)cc2)cc1 26942391 GXPPTSNVTRLUQE-SANMLTNESA-N 429.520 4.347 0 1 IIAF CCN(CC)CC1CCN(C(=O)[C@H](NC(=O)c2ccc3cc[nH]c3c2)c2ccccc2)CC1 28957250 XDHQLQWMEDPMOF-RUZDIDTESA-N 446.595 4.219 0 1 IIAF CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2C(=O)O)c1 29038813 PAHBZJSZMQPNPO-UHFFFAOYSA-N 446.575 4.260 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1[C@H](O)CO[C@@H](OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]1O 35261403 NPHCDNCRMLQFFQ-GCLGQBRVSA-N 436.589 4.378 0 1 IIAF COc1ccc(-c2nnc(-n3c(/C=C/c4ccncc4)nc4ccccc4c3=O)s2)cc1 40394938 GKCYUAXNVWRNRL-IZZDOVSWSA-N 439.500 4.478 0 1 IIAF O=C(NC1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1ccccc1F 72101628 OPHROQCQNYRESS-JOCHJYFZSA-N 442.897 4.392 0 1 IIAF O=C(OC[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12)c1ccccc1 104272766 NUFDHWUEKBIADG-GJTYKATRSA-N 444.524 4.089 0 1 IIAF N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(-n3cncn3)cc2)C1 118258912 YXZNWXCFPLSXPO-YDFBLROQSA-N 444.366 4.042 0 1 IIAF CCCC1([C@@H](O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3C/C=C\CCCC(N)=O)c2)CCC1 144562873 NOGPDBOZYMZSFJ-GBLFTBINSA-N 427.585 4.326 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN4CCCC4)c3)oc2c1 169169356 XEUDMZWUNJKJFY-QGZVFWFLSA-N 432.524 4.220 0 1 IIAF CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)O 169622527 HTGCVHGWSMJHHD-BPVVGZHASA-N 427.607 4.107 0 1 IIAF COc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695081 NHUFTWRRJSHXFE-UXHICEINSA-N 432.476 4.239 0 1 IIAF COc1ccccc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)ccc1OC 203331709 BPTMNASRTFHDJL-SFHVURJKSA-N 440.883 4.365 0 1 IIAF C[C@H]1CO[C@@H]1CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 255262336 RGPNYVBWRHBEEH-WQVKVWPQSA-N 434.661 4.399 0 1 IIAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586916467 MPDABMVCCJBTDI-VBKZILBWSA-N 429.270 4.240 0 1 IIAF COC(=O)c1cccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c12 586955899 YUBFWYZGJBVXBD-UHFFFAOYSA-N 441.553 4.041 0 1 IIAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc12 587064283 IDHGFDSAFBPTRN-UHFFFAOYSA-N 431.901 4.306 0 1 IIAF CCOC(=O)Cn1cc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)nn1 587362815 IFUHDFDJFUWLTF-UHFFFAOYSA-N 428.448 4.478 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(Br)c(NC(=O)C(C)(C)C)c1)O2 587373800 SWZMTJCDBIAPSY-INIZCTEOSA-N 432.318 4.426 0 1 IIAF COC(=O)Cc1ccc2c(c1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)c1ccccc1OC2 587408296 LLYHFPBDVDNHOW-AREMUKBSSA-N 429.472 4.094 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cccc(NC(=O)[C@H]4CCCC[C@@H]4C(=O)O)c1)[C@@H](C2)C3=O 587433789 WPFTVYNXUURKAH-XNCCSTQDSA-N 449.503 4.188 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(N3C[C@@H](C)CS3(=O)=O)c1)CC2=O 587493940 URJSZTLBRJIDPN-CMJOXMDJSA-N 429.538 4.011 0 1 IIAF CN(C)/C=C/[C@]1([C@H]2CN(Cc3ccccc3)CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587513873 LMZREEYIFQUKMJ-RCDIROJQSA-N 446.591 4.246 0 1 IIAF CC[C@@]1(c2ccc(Cl)c(S(=O)(=O)NC)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587531768 JIMLRQSOEXYPRO-QFIPXVFZSA-N 433.957 4.398 0 1 IIAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cccc(F)c21 587740982 ZUUZWWYKHSIQBP-MQJDWESPSA-N 449.295 4.314 0 1 IIAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@H](C)C(=O)O 587797881 YIONIQJPPKIWQK-BFKGZMGPSA-N 438.293 4.072 0 1 IIAF COCCCN1CCc2ccc(OC)cc2[C@]1(c1ccc(OC(C)=O)cc1)c1ccco1 961317106 FARYBEMBDCECPB-AREMUKBSSA-N 435.520 4.400 0 1 IIAF COC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12NCCc1cc(-c3ccccc3)ccc12 962666475 JYSCJXBWJDSQLZ-XCZPVHLTSA-N 426.560 4.390 0 1 IIAF Cc1ccc([C@@]2(c3ccccc3Br)NC[C@@H]3CC(=O)N(C)c4cccc2c43)nc1 963023767 KWDMQQFLRMWJSG-FYSMJZIKSA-N 448.364 4.498 0 1 IIAF Oc1ccc([C@@H]2C=C(n3nc(-c4ccccc4)nc3-c3ccccc3)NC(=S)N2)cc1 1772577992 UYRSUETWQJWXJB-FQEVSTJZSA-N 425.517 4.335 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)CCCC(=O)O)C=C3C)[nH]c2c1 2356319440 GQQXQVKWQKDPAQ-CMKODMSKSA-N 441.572 4.340 0 1 IIAF COc1ccc(CNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)cc1OC 17298848 JPNLSJPPRZSEQQ-UHFFFAOYSA-N 438.549 4.199 0 3 IIAF CCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4206781 YAUJTGUNEJDCNI-QUCCMNQESA-N 446.931 4.374 0 1 IIAF Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1Cl 8829815 UZFWYYBJRMHIEX-IUGIXFBWSA-N 436.939 4.229 0 1 IIAF O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1[C@H](CN1CCOCC1)c1ccccc1 13488436 NTNGSUZTJSVAHC-JOCHJYFZSA-N 428.454 4.456 0 1 IIAF COc1ccc2cc3[n+](cc2c1OCCc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2 73200274 WBQRASXWPCBIOH-UHFFFAOYSA-O 442.491 4.415 0 1 IIAF OC[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3cccnc3)CCCCN21 95873962 FYNGMEXMHRAXSR-PVHODMMVSA-N 431.555 4.312 0 1 IIAF CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(O)cc4)cc23)C1=O 138797727 ZMHPNUASWIYVMA-UHFFFAOYSA-N 434.502 4.434 0 1 IIAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NC1CCCC1)C21CC1 168331399 HTSQLGFRNSAODL-FCGDIQPGSA-N 429.358 4.275 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1Cc1c2n[nH]c1C(=O)NCc1ccccn1 261109264 HUEZAYQWEHAOOR-QDQHVZQESA-N 428.536 4.010 0 1 IIAF Cc1csc([C@@](O)(Cc2nc3c(Cl)c(Br)cnc3[nH]2)C(F)(F)F)n1 587094167 LKSDYWWWDCMSBD-LBPRGKRZSA-N 441.660 4.131 0 1 IIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cccc(C(N)=O)c4[nH]3)nc2n1 587114745 GTXDASBWBJVJEP-UHFFFAOYSA-N 434.447 4.128 0 1 IIAF Oc1nc(S)nc2[nH]c(-c3ccc(Oc4ccc(F)cc4Br)nc3)nc12 587161664 ZWEKKEHDIRZORT-UHFFFAOYSA-N 434.250 4.103 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(CCCS(=O)(=O)c3ccccc32)[C@@H]1c1ccc(F)cc1 587372125 DWZPQXRORUOMSE-ISKFKSNPSA-N 438.476 4.353 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1c(F)ccc(NS(=O)(=O)CCC)c1F)CC2=O 587465439 DWISEAUZYDCJBW-GOSISDBHSA-N 439.480 4.481 0 1 IIAF O=C(O)CC[C@@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568442 LWHKTQPPORLCFH-REWPJTCUSA-N 426.371 4.392 0 1 IIAF COc1cc(C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC 587590756 DNNCRSNUMVYMKP-BWKNWUBXSA-N 436.460 4.381 0 1 IIAF O=C(c1cc(Br)ccc1O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657228 RPLHNYKYOWWCAU-UHFFFAOYSA-N 439.240 4.359 0 1 IIAF Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(Cl)nc12 587708036 XNBIEZNNKVXYKM-QLJPJBMISA-N 436.712 4.182 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)N1 587770707 DOMWDNYHZMWBFE-OXQGGJHDSA-N 425.342 4.276 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)NCCN1CCCCC1 587867002 UGQKKGBCKGONBE-UHFFFAOYSA-N 426.508 4.176 0 1 IIAF Cc1ccnc2c1CCN[C@@]21CC(=O)C[C@@H](c2ccc(Cl)cc2Cl)[C@H]1n1cncn1 963072696 MZXPEERNASXBJZ-BWAGFHJFSA-N 442.350 4.017 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21c2ccccc2CC[C@@H]1NC(=O)OC(C)(C)C 963643501 ZWLKLNLZQBXPLE-YZKRRQQXSA-N 438.568 4.321 0 1 IIAF CN(C)C(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1 1772611949 FGGGLHRPLWDNAB-SFHVURJKSA-N 447.564 4.152 0 1 IIAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@]1(O)[C@H]2C 2356321893 DAKLXEPWJRHWAC-YYZRIZQESA-N 442.596 4.216 0 1 IIAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 2356656521 IXGONUKVIBKTRH-NACWMAHOSA-N 432.645 4.365 0 1 IIAF COc1cc(C(=O)N(CCc2ccccc2)C2=C[C@@H]3CC[C@H](C2)N3C)cc(OC)c1OC 848798 JSBSWTSUJPJWAN-LEWJYISDSA-N 436.552 4.148 0 1 IIAF CC(C)n1nc(C(=O)NC2CCN(CCCOc3ccc(F)cc3)CC2)c2ccccc21 3940807 NSXNSDCTVKTDCG-UHFFFAOYSA-N 438.547 4.420 0 1 IIAF CCc1cc(C(=O)O)ccc1OCCc1cnc2c(c1)C(=O)N(C)c1cccnc1N2CC 13671794 YMKHMSHTUHYJPJ-UHFFFAOYSA-N 446.507 4.107 0 1 IIAF CC(=O)O[C@@H]1[C@@H](OC(=O)c2cccc(Cl)c2)c2c(ccc3ccc(=O)oc23)OC1(C)C 27313528 GGNYRSDYHMKKHF-LEWJYISDSA-N 442.851 4.447 0 1 IIAF O=c1[nH]c2cc(-c3ccccc3)ccc2n1C1CCN(C[C@@H]2COc3ccccc3O2)CC1 27882299 CPWDVVKWXXKTBO-JOCHJYFZSA-N 441.531 4.474 0 1 IIAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@@H]3Cc4cccc5c4[C@]2(CCN3CC2CC2)[C@H]1O5 28520683 GJFLZGCDXSDABO-ANHREMPLSA-N 443.587 4.477 0 1 IIAF O=C(Nc1cccc(CN2CCCN(Cc3ccc(O)cc3)CC2)c1)c1cccc(F)c1 45187334 BRKSCYIGPGDPRB-UHFFFAOYSA-N 433.527 4.492 0 1 IIAF COc1ccc(-c2ccn(-c3ccc(C(=O)O)nc3)c2-c2ccc(C(N)=O)cc2C)cc1 71282146 HOJFHRGFKYOQMO-UHFFFAOYSA-N 427.460 4.320 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2ccoc2)nc2c(NCCc3ccccc3F)ncnc21 82180756 IRDQWFFJKVUIHF-IBGZPJMESA-N 434.519 4.364 0 1 IIAF O=C(c1cnc2ccccc2n1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1 95555066 SOVXXZTYMJJWTR-UHFFFAOYSA-N 435.531 4.461 0 1 IIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5ccncc5)C[C@H]34)cc2)c1 95874425 BDBWBOOYTAQCOQ-FCEKVYKBSA-N 427.592 4.482 0 1 IIAF O=C1N[C@H](CCc2ccccc2)[C@H](O)[C@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1 98085747 CAYCFGZWKLCWDQ-ZNZIZOMTSA-N 440.547 4.062 0 1 IIAF CCCc1c(OCc2ccc(Oc3ncccc3-c3nnn[nH]3)cc2)ccc(C(C)=O)c1O 164770656 ZMIGHZZVFSMXFB-UHFFFAOYSA-N 445.479 4.494 0 1 IIAF Cc1cccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)c1 169354792 UYYIDOZWUDXOBN-OASJLCFRSA-N 436.571 4.260 0 1 IIAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(Cl)ccc3Cl)CC2)CC1 261192049 ZOFQSWIVLXQEOJ-SAABIXHNSA-N 427.420 4.336 0 1 IIAF C[C@H]1CN(CCC(=O)N[C@H](c2cccnc2)C(F)(F)F)Cc2cc(Cl)ccc2O1 299845361 ZOCMOUXRFBBTDE-ORAYPTAESA-N 427.854 4.128 0 1 IIAF COC(=O)c1cc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3Cl)[nH]c2cn1 586920754 XNKIQBPVYVTWSY-UHFFFAOYSA-N 445.975 4.030 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(Br)c2[nH]1 586936308 LIGFBKDJZMDHOS-OAHLLOKOSA-N 440.388 4.098 0 1 IIAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC[C@](O)(c1ccc2c(c1)OCO2)C3 586991006 JXHFLTNUMQKLAW-HHHXNRCGSA-N 437.451 4.257 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4cc(CCO)ccc4[nH]3)cc2cc1Br 586997002 AFDIGTHIBZVYGF-UHFFFAOYSA-N 429.270 4.032 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](N)Cc3ccc(O)c(Cl)c3)nc2c1 587052480 BXFAQTVRADMLGO-CYBMUJFWSA-N 438.709 4.104 0 1 IIAF Cc1ccc2c(ccc3nc([C@@H](N)Cc4ccc(I)cc4)[nH]c32)n1 587185538 LBQFMDPVFGKMJN-HNNXBMFYSA-N 428.277 4.267 0 1 IIAF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1CC(=O)O 587348277 GXCAMKTUKIDWRL-ILBGXUMGSA-N 436.435 4.441 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599384 FSSTULDYFPPIQR-HHCYOLOASA-N 434.444 4.067 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccn1S(=O)(=O)c1ccccc1 587607225 LIONXBZBJSSKNV-URXFXBBRSA-N 447.468 4.134 0 1 IIAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)nc1Br 587677911 AXONLMVIGGZKBJ-VXJOIVPMSA-N 430.115 4.378 0 1 IIAF CCOC(=O)[C@]1(c2ccc(F)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587725260 OGWXZKBCNXVPBC-APBUJDDRSA-N 428.248 4.207 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CSc2nnnn2-c2ccccc2)N1 587848533 XEWISGVHIIQTPW-BLVKFPJESA-N 448.365 4.106 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(CN3CCOCC3)cs2)N1 587850497 ZBQZCZNAVIKQGL-RNODOKPDSA-N 439.394 4.280 0 1 IIAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)nc2cscc12 1857596837 ZZQFXFWLXQKBDN-CERTXYRMSA-N 437.500 4.097 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356397568 FEVXSTNMFZVSIL-UKOXAYPRSA-N 429.645 4.258 0 1 IIAF O=C(N[C@H]1CCCCN(Cc2cccc(C(F)(F)F)c2)C1=O)c1c(F)cccc1F 199411225 WRGVFXVZFIZMKF-KRWDZBQOSA-N 426.385 4.295 0 3 IIAF CCn1c(=O)c2cc(C(=O)N(CCN(C)C)Cc3ccccc3)sc2c2ccccc21 8599050 IKUVIERWOZKGJD-UHFFFAOYSA-N 433.577 4.440 0 1 IIAF COc1ccccc1N1CCN(CCN(C(=O)c2ccc(F)c(C)c2)c2ccccn2)CC1 13556905 MWCWNEWLVWIYOH-UHFFFAOYSA-N 448.542 4.007 0 1 IIAF CN(C)CCCOc1cc(C(=O)Nc2ccc(Cl)cc2F)n(Cc2ccccc2)n1 26028754 BHQRETSCRIVRMK-UHFFFAOYSA-N 430.911 4.307 0 1 IIAF CCC[C@H](C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26987717 GEADEWLQJFNDLL-PBCIVMPISA-N 430.585 4.437 0 1 IIAF O=C(Nc1cccc(Br)c1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 43064159 UMDVPCGDZKFDPK-SLDRDFCHSA-N 437.293 4.013 0 1 IIAF CCCCC[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12 45255587 VOVABKAMAGNWNV-IBGZPJMESA-N 449.526 4.423 0 1 IIAF O=C(NCCc1ccccc1)[C@@H]1CC[C@]23CCN(CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 84617687 GZXQLSMWBRUUDH-OFQAEJFBSA-N 444.619 4.447 0 1 IIAF COCCN1[C@H]2CC[C@H]1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2 100633047 BXAFTHRBIYMCOI-SBUREZEXSA-N 449.576 4.200 0 1 IIAF O=C(Nc1ccncc1)c1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1 101661868 NMUHWNOWYBANOE-UHFFFAOYSA-N 433.489 4.005 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104495414 MVLSULYKBUZNJW-YSSTYHMESA-N 438.612 4.326 0 1 IIAF COc1ccc(Nc2ncc(CNc3ccccc3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113153962 SIBDROINOIWXDU-UHFFFAOYSA-N 438.495 4.483 0 1 IIAF CCOC(=O)CN1C(=O)C(Cc2ccccc2)(Cc2ccccc2)[C@H](O)c2ccccc21 169346103 PKZQKRMDUPSGHS-RUZDIDTESA-N 429.516 4.102 0 1 IIAF CCOC(=O)c1c(NC(=O)[C@H]2C(C)=NC(=S)N[C@H]2c2ccc(C)cc2)sc(C)c1C 169689860 BIDAPMPIGQDACM-ROUUACIJSA-N 443.594 4.495 0 1 IIAF c1cc2c3cnc(Nc4ccc(NC[C@H]5CCCCN5)nn4)nc3n(C3CCCC3)c2cn1 169706683 KJBBGHICCXANDK-MRXNPFEDSA-N 443.559 4.182 0 1 IIAF Cc1cc(C(=O)O)nn1Cc1cc(Br)cc2sc(N3CC=CCC3)nc12 208112021 OQVRFVVPIWTWSQ-UHFFFAOYSA-N 433.331 4.077 0 1 IIAF Cc1cccc2c1CCN(C[C@@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)C2 219747511 MWEYEMPGEVTBAK-HSZRJFAPSA-N 427.548 4.347 0 1 IIAF Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@@H](C(C)(C)O)CC4)CC3)nc2cc1Cl 261171643 TVJHIGHWTRUKJB-CALCHBBNSA-N 433.980 4.452 0 1 IIAF FC(F)(F)c1nn(CCc2nc3c(Cl)c(Cl)cnc3[nH]2)cc1Br 587118615 QCKQWPAQEQDSHY-UHFFFAOYSA-N 429.027 4.485 0 1 IIAF COC(=O)C[C@@]1(C(F)(F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332489 SLJKWCYWJVFHBQ-FUHWJXTLSA-N 448.315 4.390 0 1 IIAF CCOC(=O)C1CCN([C@H](C)[C@]2(c3cccs3)CC(=O)c3cc(C)cc(N)c3O2)CC1 587415362 ZFBHKULQGNBKQU-GYCJOSAFSA-N 442.581 4.163 0 1 IIAF CCC[C@]1([C@@H](Cc2cccc(OC)c2)C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443440 QJWFKLVXBLRCLV-SWYRRKHMSA-N 438.520 4.412 0 1 IIAF CCn1cc(Br)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587679195 DUQCTSDEHHMJPG-ABKXIKBNSA-N 431.147 4.365 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cccc(C(F)(F)F)c12 587710066 BNNZLIKRLUQZJS-WNWIJWBNSA-N 429.211 4.337 0 1 IIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@@H]2c1ccccc1N 1772572996 AFYVGCSZIQXWJH-OAQYLSRUSA-N 425.492 4.429 0 1 IIAF Cc1ccc(-c2csc(Cn3nc([C@@H]4O[C@@H]5CCO[C@H]45)c4ccccc4c3=O)n2)cc1 1857570832 VBVLHPLTWWYNLS-OIBXWCBGSA-N 431.517 4.106 0 1 IIAF Cc1cc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)n(C2CCCCC2)n1 1857579002 LNENBIKERDLSCA-UHFFFAOYSA-N 433.438 4.008 0 1 IIAF CC[C@H](O)[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@H](OC(C)=O)C=C[C@@H]1C 2356386308 CUCKCWGKCPXBEA-HPHICUNZSA-N 436.589 4.113 0 1 IIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356859668 DZWATYWDUVMPGM-XAFTVMCFSA-N 442.668 4.272 0 1 IIAF CC(C)CN1CCC(O)(c2ccc3oc(C(=O)Nc4ccc5c(c4)OCO5)cc3c2)CC1 15068897 MEWQTMVOYKBEBI-UHFFFAOYSA-N 436.508 4.353 0 1 IIAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccc(Cl)cc43)CC1)C(=O)C2 27310011 IHWUUYVKUGPZQG-UZUQRXQVSA-N 434.001 4.426 0 1 IIAF CC[C@@]12CCC[C@H]3[C@H](C(=O)NCCN4CCCC4)Cc4c(n(c5ccc(O)cc45)C(=O)C1)[C@H]32 27893218 VGEXJDZCWUMRFN-XOBMUCMJSA-N 449.595 4.055 0 1 IIAF COC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I 29327524 NHXMCNVSIJECMD-LKCXMSHRSA-N 445.728 4.398 0 1 IIAF Cc1cccc(OCC(=O)NCC2CN(Cc3ccn(-c4ccc(C(C)(C)C)cn4)c3)C2)c1 45497462 RZRDGTCWTQRVAM-UHFFFAOYSA-N 446.595 4.105 0 1 IIAF CN(C)C(C)(C)COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081622 KSMGFKMDDJZMEO-OAQYLSRUSA-N 449.551 4.230 0 1 IIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(Cc2ccccc2Cl)CC1 95796159 YFIUIDDMASQDMF-OAQYLSRUSA-N 439.987 4.011 0 1 IIAF Cc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(/C=C/c3ccccc3)cc2)cc1 100095839 SOMLDUSGCHEWOJ-JSYBXRIDSA-N 430.573 4.294 0 1 IIAF COCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)c(-c2ccccc2F)n1 105178155 HWFBPLASYLDJKH-JBZZYGANSA-N 426.536 4.142 0 1 IIAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2ccncn12)C(=O)C1CC1 208541436 ZJMZQFSJLKKBBB-UHFFFAOYSA-N 445.441 4.406 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)O)cc3[nH]2)C[C@H](C)O1 586969051 SDTWBBMKUFNCOK-KBPBESRZSA-N 449.536 4.110 0 1 IIAF COC(=O)c1ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2n1 587019499 LRYFGDIMUPVZMB-UHFFFAOYSA-N 435.328 4.283 0 1 IIAF COc1cc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc(Cl)c1OCC(C)C 587046190 MSDLQDQHMOUXKB-UHFFFAOYSA-N 437.949 4.177 0 1 IIAF O=C(c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1c(Cl)ccc(F)c1Cl 587133588 UXVVSWSRZAKBFT-UHFFFAOYSA-N 432.242 4.299 0 1 IIAF Nc1nnc(SC[C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587376209 PCTZLRMQSQFFCE-LAUBAEHRSA-N 443.525 4.265 0 1 IIAF CCn1ncc(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587721332 PBQGFWWYWBEDLY-OVWNDWIMSA-N 444.295 4.381 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N3CCOCC3)s2)N1 587850571 ZWKMVKSQYAOIAH-HXPMCKFVSA-N 425.367 4.284 0 1 IIAF CN1CCN(C(=O)c2cccc(-c3cnc4cnc(-c5cccc(Cl)c5)cn34)c2)CC1 653760510 JCKTZDADHMKOAM-UHFFFAOYSA-N 431.927 4.104 0 1 IIAF COc1ccc(-c2cc([C@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)on2)cc1 962697685 LVDHMGIQEAGHKS-HKUYNNGSSA-N 436.361 4.196 0 1 IIAF Cc1nc(C(F)(F)F)ncc1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963188205 VYFNXKFJUALFAU-CHWSQXEVSA-N 439.743 4.164 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC2(CCOC2)C1 1772626766 YFLFSBFUOKHYTO-UHFFFAOYSA-N 429.398 4.303 0 1 IIAF CCNC(=O)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 1857642103 AGVJHFPAJUYTNV-UHFFFAOYSA-N 440.519 4.150 0 1 IIAF O=C(O)COC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)c2ccccc2)[C@@H]2CCC[C@H]12 1857646106 GKESZSTUPZONQP-XKCSPQBFSA-N 434.492 4.242 0 1 IIAF COC(=O)CC[C@@H](C=C[C@@H](O)CCCCCC=C(Br)Br)OC 2356482206 IPOHXAFISLFILY-UONOGXRCSA-N 442.188 4.453 0 1 IIAF CCOC(=O)C1=CC[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC 34131767 DTUXVPFBWPNEHQ-GOTSBHOMSA-N 443.565 4.407 0 3 IIAF COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CCc3c(C)cc(OCCN(C)C)c(C)c3C2)cc1 4222669 PEQPLIBMIRFRGH-SIKLNZKXSA-N 438.612 4.310 0 1 IIAF Cc1cc2nc(N3CCC(N[C@H](C)c4nc(-c5ccccn5)no4)CC3)nc(C)c2cc1C 11995739 YTLSHGNGHIGPGE-GOSISDBHSA-N 443.555 4.320 0 1 IIAF C[C@@H](c1ccon1)N(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 12048779 ORVGDTNWSQWPOP-HNNXBMFYSA-N 440.507 4.127 0 1 IIAF Cc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccoc4C)c3)oc2C)n1 12048857 BLSYCWQNNXIENU-UHFFFAOYSA-N 430.464 4.437 0 1 IIAF CCN1CCN(c2cc(C)c3cc(NC(=O)NCc4ccc(OC)cc4)ccc3n2)CC1 13671933 NRJOWWZUDXWTQE-UHFFFAOYSA-N 433.556 4.015 0 1 IIAF COCCN(CCOC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1SC 13795071 DOCRAWHSGUKXNK-UHFFFAOYSA-N 429.590 4.068 0 1 IIAF Cc1ccc(CC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)cc1 13901454 QUUNZYPWVVSZBV-FRTBHZOZSA-N 444.612 4.271 0 1 IIAF C[C@@H]([C@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1ccnc1)N(C)C 28344452 GNOBXZHCXJWOKL-AVRWGWEMSA-N 428.536 4.254 0 1 IIAF O=C(c1ccccc1)N1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@@H]2[C@H]1c1ccccc1 29306613 SCHRIFNYOTXTFU-KYPJEXRMSA-N 442.540 4.368 0 1 IIAF C/C=C(/C)C(=O)O[C@H](C[C@@H](C)[C@H]1C[C@@H](c2ccoc2)OC1=O)[C@@]1(C)C(=O)CC[C@H]2O[C@]21C 34172575 BIFKZMRQMUVZIN-QOPQGLFJSA-N 444.524 4.315 0 1 IIAF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(CCCC(F)(F)F)c2)C1=O 35262401 YRLBQVQPCPSMRE-OAQYLSRUSA-N 441.400 4.413 0 1 IIAF Cc1cccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)c1 38147530 UYYIDOZWUDXOBN-DPZBCOQUSA-N 436.571 4.260 0 1 IIAF CCOC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cc(O)c(OC)c(OC)c1 45252879 LOTNHDAYAPZXTJ-UHFFFAOYSA-N 448.269 4.061 0 1 IIAF CN(Cc1nc2ccccc2n1CCCNC(=O)C(F)(F)F)[C@H]1CCCc2cccnc21 45257095 QEAUGYCQBOQSEI-IBGZPJMESA-N 445.489 4.009 0 1 IIAF Cc1ccc(S(=O)(=O)N(C(=O)c2ccc(Cl)cc2)c2ccc(C(=O)O)cc2)cc1 84603505 ONXMKVDVZAXVMG-UHFFFAOYSA-N 429.881 4.382 0 1 IIAF CCN(CC)[C@H]1CC[C@H](NC(=O)[C@]2(NC(=O)OCC(C)C)CCc3ccccc3C2)CC1 101035175 UZJVGVSTWUMJNT-ZEVJAHDQSA-N 443.632 4.066 0 1 IIAF Nc1c(C(=O)N2CCOCC2)sc2nc(-c3cccc(F)c3)cc(C(F)(F)F)c12 103242863 DXNGWULRZYEQBN-UHFFFAOYSA-N 425.407 4.176 0 1 IIAF Cc1nc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)no1 223642015 IERHSRUJQBJIGS-UHFFFAOYSA-N 426.517 4.049 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cccc(Cl)c1 261167823 SGJXPBRXVBVTCA-SFHVURJKSA-N 428.847 4.496 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1OC 586976146 UMOJABVSQJFGNC-GFCCVEGCSA-N 432.105 4.093 0 1 IIAF O=c1c(-c2nc3cnncc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110937 LAJFTNFTGSYVSW-UHFFFAOYSA-N 439.319 4.268 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@]3(C)Cc4ccc(F)cc4C(=O)O3)nc2c1 587172615 INPFMLGQKAHYPZ-FQEVSTJZSA-N 447.260 4.270 0 1 IIAF Cn1cc([C@]2(c3ccccc3O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1 587338461 CMZAZASGAHWTGY-ILBGXUMGSA-N 430.435 4.273 0 1 IIAF Cc1ccc([C@@]2(c3c(N)sc4c3CCN(C)C4)CC(=O)c3cc(C)cc(N)c3O2)cc1 587415940 ZILRRXUKUUVUHZ-RUZDIDTESA-N 433.577 4.426 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2cc(Cl)ccc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587423881 WTQHSUHKWNGOOH-IVZQSRNASA-N 449.286 4.167 0 1 IIAF COC(=O)[C@H](Oc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1)c1ccccc1 587437796 AJXROIDHEYIUCR-DCEDVJGZSA-N 430.456 4.477 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(O[C@H](C(=O)O)c4ccccc4)c1)[C@@H](C2)C3=O 587439993 MYDOIFCNEQGMAX-WDNCENIBSA-N 446.455 4.397 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C(=O)O)(c1sc(-c3ccc(C)n3C)nc1C)CC2=O 587493873 IHQUMJRUXZBMML-HSZRJFAPSA-N 440.521 4.369 0 1 IIAF COc1ccc([C@@]2(c3c(N)nc4n3CCC4)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587514824 KIONHTZUDRDUAY-AREMUKBSSA-N 429.520 4.208 0 1 IIAF O=C1C[C@]2(CCS(=O)(=O)c3ccc(Br)cc32)Oc2c1ccc1c2CCCC1 587533342 VSBCPHXBSCVIDO-NRFANRHFSA-N 447.350 4.366 0 1 IIAF CCOC(=O)c1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)nc1C 587588697 RKUBVSIODDXCTF-BWKNWUBXSA-N 433.460 4.458 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3nc(O)cc(C(C)C)n3)c(=O)c3ccccc23)c(O)c1 587665973 VHDPSBNRQXNTBT-UHFFFAOYSA-N 445.523 4.224 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(C)c1c(C(F)(F)F)cccc12 587713436 NRJUSCJLNOOISM-YYSFKGJASA-N 443.238 4.361 0 1 IIAF CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2N1CC(=O)O 587764766 BFARCXJPJXLWAJ-LAJNKCICSA-N 431.305 4.174 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(-c3ccccc3)cc2)(C(O)O)N1 587829031 VMAHFQITOCCMKO-QKFKETGDSA-N 442.328 4.344 0 1 IIAF Cn1ccnc1[C@@]1(c2ccc(N)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962624506 DIPOYDUFKFHKPV-LEAFIULHSA-N 435.575 4.041 0 1 IIAF CC(C)c1nn(C)c2c1[C@](c1ccc(OCC(=O)O)cc1)(c1ccccc1Cl)NCC2 962906467 GLAZOZIECXIZJB-DEOSSOPVSA-N 439.943 4.098 0 1 IIAF COC(=O)N[C@H](c1ccccc1)C(C)(C)[C@]1(C(C)C)N[C@H](C(=O)O)Cc2cccc(F)c21 962925629 WLOBRWDKDOYWKB-PIBDYAPNSA-N 442.531 4.399 0 1 IIAF N=c1c2c([nH]c3cc(Br)ccc13)CC[C@@H](C(=O)NCCCc1ccccc1)C2 1857647192 MKXGHWZEYYSQRA-MRXNPFEDSA-N 438.369 4.264 0 1 IIAF CSc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@H]3[C@@]2(C)CO)c1 2356864470 VVCGLXDEVJLQCG-VMOSYGLWSA-N 433.570 4.466 0 1 IIAF C[C@H](O)[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1ccc(F)cc1 61924202 OBPUTVPDXSYVMS-PXDAIIFMSA-N 436.531 4.139 0 3 IIAF Nc1ccccc1CNC(=O)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 789116 HZRZVZFSBYOOKE-XUZZJYLKSA-N 449.595 4.494 0 1 IIAF CCOc1ccccc1NC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12 20804660 DZZJAXNUGGATCH-UHFFFAOYSA-N 445.475 4.054 0 1 IIAF O=C1CCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927458 WWVCDGBLRMRJOM-NRFANRHFSA-N 428.523 4.058 0 1 IIAF Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(OC(F)(F)Cl)cc2)o1 28571359 OXKXXXGUZPQGGS-UHFFFAOYSA-N 447.833 4.389 0 1 IIAF CN(C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1 35984682 LQVKFCWAMKNRJH-QFIPXVFZSA-N 445.954 4.241 0 1 IIAF C[C@H](CO)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44388437 DUCRVTKCYSCQLO-IXEWRKOVSA-N 448.688 4.405 0 1 IIAF COc1ccc(CNC(=O)c2sc3nc(OCc4ccncc4)cc(C)c3c2N)cc1 64704941 SQYWIIOLILGBPF-UHFFFAOYSA-N 434.521 4.100 0 1 IIAF CCN(C)C(=O)c1cnc(NCC2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144726 FWHYQTRRLMTASZ-UHFFFAOYSA-N 442.560 4.254 0 1 IIAF Cc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(C3CCC3)nn4CC(F)(F)F)C2)c1 82196147 DYTGDRJUIOQXIL-UHFFFAOYSA-N 444.457 4.061 0 1 IIAF O=C(Nc1ccc2cc(C(=O)O)cc(O)c2c1)Nc1ccc2cc(C(=O)O)cc(O)c2c1 95571821 SIWVJBJPYHPOMC-UHFFFAOYSA-N 432.388 4.445 0 1 IIAF O=C(Nc1cccc(Cl)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCC1 95894173 KASHRDFLOYCCQB-VSKRKVRLSA-N 439.943 4.238 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)[C@@H]3CC3(F)F)CC2)C1 96285158 AERCRGJRLDFMTN-HNNXBMFYSA-N 447.404 4.087 0 1 IIAF CCN(CC)C(=O)[C@@H](C)n1cc2[nH]c(C)c(CN)c(-c3ccc(Cl)cc3Cl)c-2c1=O 169730463 OQVPICDVTQUWBW-CYBMUJFWSA-N 449.382 4.452 0 1 IIAF Cc1cc(Nc2ccccc2)nc(Nc2ccc(CCC(=O)NCCN3CCCC3)cc2)n1 203008658 ABOZOKONVXMMHE-UHFFFAOYSA-N 444.583 4.417 0 1 IIAF COc1cc(F)ccc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)ccc1OC 203331699 IHTXXGNWAUYTSH-IBGZPJMESA-N 438.455 4.159 0 1 IIAF CCN(C(=O)c1nc(C)ccc1-c1ncccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1 210445069 OGRBDFWIZPXZCZ-INIZCTEOSA-N 446.486 4.129 0 1 IIAF Cc1cc(C(=O)N2CCC3(CC2)CN(C(=O)O[C@H](C)c2ccccc2)C3)cc2c[nH]nc12 473151593 QWYDQOKOJKECFO-GOSISDBHSA-N 432.524 4.307 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc(CS(=O)(=O)C5CCCC5)[nH]c4c3)o2)cc1 586924034 FMKSSMAJOYNILO-UHFFFAOYSA-N 438.509 4.146 0 1 IIAF CCCCS(=O)(=O)N[C@H](c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(C)C 586933702 WLYACZYUKGZBJX-ZDUSSCGKSA-N 428.427 4.029 0 1 IIAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2c(Cl)c(Br)cnc2[nH]1 586971937 BQCZLXRPCHPANI-ZDUSSCGKSA-N 439.766 4.484 0 1 IIAF FC(F)(F)c1cnc2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2c1 587117728 FZORDSGJVHJHSH-UHFFFAOYSA-N 428.134 4.197 0 1 IIAF COc1cc2c3c(c1)O[C@](C(=O)O)(c1c(-c4ccccc4)cc4ccccn14)[C@@H](C2)C3=O 587436508 RYEMGSIQMPWXKT-FNZWTVRRSA-N 425.440 4.342 0 1 IIAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc2c1=O 587528375 YJRSHWDKYZOKIR-AREMUKBSSA-N 431.488 4.464 0 1 IIAF CC(=O)Nc1ccc([C@@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587567818 AELBGRVBNSOTOE-RGYZNADRSA-N 444.487 4.283 0 1 IIAF CS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)c1 587607709 NLBUKDMIDXBFOG-WIYYLYMNSA-N 430.865 4.152 0 1 IIAF CCOc1ccc(-c2nn(C(=O)NCc3ccco3)c(=O)c3ccccc23)cc1OCC 587668837 GMIFJIJYYRVIHE-UHFFFAOYSA-N 433.464 4.212 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(C)c1c(C(F)(F)F)cccc12 587713431 NRJUSCJLNOOISM-LZVRBXCZSA-N 443.238 4.361 0 1 IIAF CC(=O)N1CC[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(F)cc2C1 587729885 ICXGQSAINZUERM-QKVFXAPYSA-N 435.312 4.257 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCN2C(=O)c3ccccc3C2=O)N1 587762541 SVATVLDDKSCKSL-WHEQGISXSA-N 445.332 4.414 0 1 IIAF C[C@H](Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O)C(F)(F)F 653795260 NLQHTWCOTKGVJX-MRVPVSSYSA-N 436.743 4.365 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1cccc(OC)c1OC)c1ncccc1C 963614200 WVAAHHQJTABTMJ-QUGAMOGWSA-N 434.536 4.251 0 1 IIAF COc1cccc(-c2ccc3[nH]cc(-c4nnco4)c(=NCCCn4ccnc4)c3c2)c1 1857572422 OHKNHQPNHFCKKF-UHFFFAOYSA-N 426.480 4.081 0 1 IIAF COc1c2c(cc3c1C[C@H](c1ccc(OC(C)=O)cc1OC(C)=O)CO3)OC(C)(C)C=C2 2356448902 TZNOPVNGAFKFLX-INIZCTEOSA-N 438.476 4.449 0 1 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 772996 NQDRANCJYOFERL-IEBWSBKVSA-N 439.314 4.359 0 1 IIAF COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1Cl 34860012 PZRNDSKAKBOYFJ-UHFFFAOYSA-N 435.889 4.007 0 1 IIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CNC[C@H]1c1ccc(Cl)cc1Cl 49109439 NXWWCIVBMGLEIM-GJZGRUSLSA-N 436.726 4.430 0 1 IIAF Cc1ncsc1C(=O)NC1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 72185059 ZKOCIUGAQNLIHP-IBGZPJMESA-N 445.951 4.018 0 1 IIAF CC(C)CN(C)c1ncc(C(=O)N2CCOCC2)c(-c2ccc(-c3ccccc3)cc2)n1 82159025 MUZUJIHADHLHJH-UHFFFAOYSA-N 430.552 4.375 0 1 IIAF Oc1cccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2C[C@@H]2CCCO2)c1 82179475 PIDRYGNJDAEQBY-FQEVSTJZSA-N 433.487 4.172 0 1 IIAF O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CCN(c2ccncc2)CC1 147027570 NJXQUYNZYIQURR-UHFFFAOYSA-N 437.507 4.356 0 1 IIAF COc1ncccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695083 NHUFTWRRJSHXFE-PMACEKPBSA-N 432.476 4.239 0 1 IIAF Cc1ccc(C(=O)NC2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 169700048 LQLBXPFIRYGTME-UHFFFAOYSA-N 429.520 4.468 0 1 IIAF Clc1cc(Br)c2[nH]c(-c3cnn4cc(Br)cnc34)nc2c1 587007002 WFTHMZJDSWTFAL-UHFFFAOYSA-N 427.487 4.451 0 1 IIAF O=C(Nc1nc(Cc2nc3c(F)cnc(Br)c3[nH]2)cs1)c1cccs1 587019018 CXURCTGWLDVOHP-UHFFFAOYSA-N 438.307 4.221 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(Br)cc3F)[nH]c2c1 587142853 OBFSISCHASFQFE-UHFFFAOYSA-N 426.311 4.162 0 1 IIAF Ic1ccc(-c2nc3ccccc3[nH]2)cc1I 587179208 RUEFQOLDMIUCHE-UHFFFAOYSA-N 446.029 4.439 0 1 IIAF Cc1cccc2c1OC(C(=O)O)=C[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360729 WEOXXJZRQXPAAL-BWKNWUBXSA-N 432.403 4.455 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1c(N)sc3c1CCCC3)(c1c(C)nn(C)c1C)O2 587415580 VBQBWAIREHRWLF-XMMPIXPASA-N 436.581 4.359 0 1 IIAF CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515842 WGCQEKOWBUJVCZ-CLOONOSVSA-N 443.540 4.090 0 1 IIAF COc1ccc([C@@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587568799 DUHMGSKUQBTKEN-CUVBYSPASA-N 447.487 4.342 0 1 IIAF O=C(O)c1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587590961 TZBOSBPRZUJCHL-BWKNWUBXSA-N 427.412 4.324 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598197 XDSVMNUAKUMLTE-IUKJWAPLSA-N 437.492 4.370 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nn(-c4ccccc4)nc32)N1 587758250 IECZJZVYIAQLDI-LRTDBIEQSA-N 427.321 4.283 0 1 IIAF CCOC(=O)CCC[C@@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587775330 ZFHGQGDXZWCWKC-QKKBWIMNSA-N 435.337 4.494 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OCC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587800026 DSGVXSSXALTOLW-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587804815 BYZZWEJKWAOING-BYVOGVQKSA-N 436.321 4.184 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587806359 IBGULVKYMPJALF-VOZDBPFOSA-N 434.305 4.337 0 1 IIAF COc1cc(Br)c([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1OC 962577845 ZHDSRHOEUPOCGS-LAJNKCICSA-N 436.346 4.449 0 1 IIAF FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CN[C@@]2(c1ccccn1)C1CCOCC1 962960494 UUQJEOCORAQXEJ-QHCPKHFHSA-N 432.486 4.422 0 1 IIAF C=CN1CCCC[C@H]([C@@]2(c3cccnc3)c3cccc(Br)c3CCN2C)C1=O 963281293 RCIPXPUTBDSIDH-NZQKXSOJSA-N 440.385 4.348 0 1 IIAF Cc1c(NS(=O)(=O)c2ccc(CCCC3CCN(C)CC3)cc2)c(CC(C)C)nn1C 1772581306 ZDOBVZZUCJJARZ-UHFFFAOYSA-N 446.661 4.392 0 1 IIAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCC2(O)CCC3)cc1F 1772613210 KZHFNEOWHYEARP-UHFFFAOYSA-N 445.969 4.234 0 1 IIAF COc1cc([C@]2(O)CSC(=S)N2Cc2ccccc2Cl)cc(OC)c1OC 1857533591 DMTKPINKQWZPDH-LJQANCHMSA-N 425.959 4.045 0 1 IIAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCC(C)=CC[C@@H]3OC(=O)C=C3C)[C@](C)(O)C[C@H](O)[C@@H]21 2356605311 AXGMJVVDWMSLFF-VGWQLFKWSA-N 448.600 4.092 0 1 IIAF O[C@H](COc1ccc(F)cc1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 25660711 YKXVRRSEXWAVMC-VWLOTQADSA-N 435.539 4.214 0 3 IIAF O=C(N[C@@H]1CCc2ccccc21)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 786142 JZAUBMAYGKHRGY-MDNUFGMLSA-N 436.552 4.263 0 1 IIAF CC(C)(CO)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4080167 RXYBLQSJDMJSCA-HKUYNNGSSA-N 439.314 4.359 0 1 IIAF O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3Br)CC2)C(=O)N1 26008004 PSWIYSNTEKDWMQ-QHCPKHFHSA-N 441.369 4.036 0 1 IIAF O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 27993964 ARVQXVVOGZAEQF-UHFFFAOYSA-N 448.529 4.039 0 1 IIAF COc1ccc(OC[C@@H](O)[C@H]2OC(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)cc1 29130262 SSMVVQCTDRZYPH-DNVJHFABSA-N 439.439 4.046 0 1 IIAF CCN(C)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 34661674 NFNFHMCFIUZLNJ-DHZHZOJOSA-N 428.554 4.029 0 1 IIAF COc1cc(OC)cc([C@H]2C3=C(Nc4cc5c(cc42)OCO5)[C@@](C)(CC(C)C)NC3=O)c1 40940433 JGSOKKAIBOAGKW-PXDATVDWSA-N 436.508 4.179 0 1 IIAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCc3cccc(N)c3)nc21 58590983 KPPCYCBOIJNKQQ-UHFFFAOYSA-N 426.307 4.497 0 1 IIAF Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 72183537 LIMOPKQJPURYKV-UHFFFAOYSA-N 448.473 4.450 0 1 IIAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OCCCCN(C)C)cc3)co2)cc1 82069878 ZNNPOHQJPFTJQM-UHFFFAOYSA-N 435.524 4.079 0 1 IIAF Cc1cc2c(cc1O)/C(=C\c1cccc(/C=C3/C(=O)Nc4cc(C)c(O)cc43)n1)C(=O)N2 100082483 OPYDRNDBEVTCDY-GCBPPVMSSA-N 425.444 4.095 0 1 IIAF O=C(Nc1ccc(O[C@H]2CCN(C(=O)C3CCCCC3)C2)cc1)N1Cc2ccncc2C1 165833654 CNICDAPLZHTSAU-QHCPKHFHSA-N 434.540 4.189 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccco3)cs2)cc1 169303081 YNTNGMYAOGCBEL-UHFFFAOYSA-N 440.506 4.160 0 1 IIAF COCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696257 SOSVPCYKPHAMSP-PKTZIBPZSA-N 446.503 4.295 0 1 IIAF c1ccc2cc(CN(CCNCc3ccncc3)CCNCc3ccncc3)ccc2c1 201631522 QREMNOJLQWJVIQ-UHFFFAOYSA-N 425.580 4.011 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 586936394 MEIGCUFEIKFNPC-LBPRGKRZSA-N 431.917 4.267 0 1 IIAF C[C@@H](O)c1ncc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)s1 587021418 HYUSQOHMRCORQJ-SNVBAGLBSA-N 434.930 4.194 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2c1 587134426 LKJKBYZQFSAIQA-UHFFFAOYSA-N 433.452 4.153 0 1 IIAF CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2Cc3c(nc4cccc5c4c3CC5)[C@H]2C1 587214384 YUFBCFFEHSTHNO-DZFJFJJDSA-N 430.548 4.315 0 1 IIAF CCOCCCN1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@H](C)C1 587336901 AMDUTOWOXJOCKZ-HGMMTPDKSA-N 427.516 4.397 0 1 IIAF COc1ccc2c(c1I)CCC[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587388029 ZFTAOQVCAWUGTQ-HXUWFJFHSA-N 449.288 4.387 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587551131 DKSODBQIEMSTAK-REWPJTCUSA-N 439.851 4.251 0 1 IIAF Cc1cnc(O)n1-c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575203 DOHJXOKCBQYVJM-BWKNWUBXSA-N 428.444 4.469 0 1 IIAF NC(=O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)cc1 587578170 MPYMMOSSYCVWMQ-QPPBQGQZSA-N 427.412 4.454 0 1 IIAF COc1cccc(-n2cc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)c1 587583706 WVYOZWXEDJHMQL-DHLKQENFSA-N 428.444 4.464 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3ccc(N)cc3)c(=O)c3ccccc23)cc1OCC 587669770 OOBRUYWITQHRMI-UHFFFAOYSA-N 429.476 4.132 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cccc(Br)c12 587678450 CKUSMODADIZLFA-RBHXEPJQSA-N 440.110 4.081 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(C(F)(F)F)cccc12 587710811 FIGICCDZPMAKSR-QPFGOUBPSA-N 429.211 4.337 0 1 IIAF CCOC(=O)[C@]1(c2ccc(F)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587724654 KSCKDSQSPCPMRW-GIGQVBGESA-N 428.248 4.207 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(C(=O)c3ccc(F)cc3)CC2)N1 587737801 ZZLCNSKJAVLRST-ZDUSSCGKSA-N 435.312 4.393 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3c(s2)SCC(=O)N3)N1 587857566 LBWMQKNFRMLQPD-QPFGOUBPSA-N 427.364 4.492 0 1 IIAF CN1CCN(c2ccc(-n3c(O)cc(-c4ccccc4F)c3O)cc2Br)CC1 587936877 NANDAKQHZAQMER-UHFFFAOYSA-N 446.320 4.209 0 1 IIAF CO[C@@H](CO)Cc1csc(Nc2cc(-c3ccccc3C)c(C)cc2OCCN)n1 653885971 PRSNSCPQMXHRHV-GOSISDBHSA-N 427.570 4.058 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@H]([C@@](C)(CNC(=O)OC(C)(C)C)c3ccccc3)c3cccc1c32 963019808 FMJDFBBUMGAQCC-NPTLNSMLSA-N 435.568 4.264 0 1 IIAF CCc1cc(O)ccc1[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963154774 FHZCBGVQFBSPCQ-VWLOTQADSA-N 432.520 4.342 0 1 IIAF Cc1cccc2[nH]cc([C@@]3(C(F)(F)F)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)c12 963218992 CGHVOADVGZAGTC-KNQAVFIVSA-N 425.410 4.429 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21c2ccccc2CC[C@H]1NC(=O)OC(C)(C)C 963643496 ZWLKLNLZQBXPLE-ISSICYQNSA-N 438.568 4.321 0 1 IIAF COc1cc2c(cc1OC)[C@]1(C[C@H]3CC[C@H]1C3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808169 OPJDHIMKQVVZIM-MDAVLULVSA-N 444.531 4.468 0 1 IIAF Cc1cc(-c2nc3cnc(C4CCOCC4)cc3n2[C@@H](C)c2ccccn2)cn(C)c1=O 1772635271 BSSVJYPGYBZKRI-KRWDZBQOSA-N 429.524 4.004 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@@H]3c3ccc(F)cc3F)C2)n1C 1772649749 XIHOJUYAGODVFH-VGSWGCGISA-N 445.539 4.419 0 1 IIAF COC(=O)C(=O)c1cn(C)c2ccc3c(c12)CCCC=C3c1cc(OC)c(OC)c(OC)c1 1772655653 JLAQOQLCYGSNJO-UHFFFAOYSA-N 449.503 4.328 0 1 IIAF Cc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cn2)cc1 1857568798 GUKZFIAHQBVXRC-UHFFFAOYSA-N 432.505 4.234 0 1 IIAF NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCN(Cc1cccc(Cl)c1)C2 1857600331 CCPBUPUGQWXMOS-UHFFFAOYSA-N 443.931 4.450 0 1 IIAF O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc(F)cc2)c1 1857621695 HQCHCFNAUMAMOU-UHFFFAOYSA-N 432.407 4.202 0 1 IIAF NC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 1857763827 UCZXSTDUJODSMR-CZIWCDLHSA-N 437.418 4.196 0 1 IIAF O=C(Nc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1 1857768142 ZIHQVIISEZJDMQ-QFIPXVFZSA-N 444.535 4.384 0 1 IIAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)[C@H]1CCc2ccccc21 1857771667 IMPRKUKNKCCMEA-DFBJGRDBSA-N 434.561 4.105 0 1 IIAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@H](CNCc4c[nH]c5ccccc45)O3)no2)cc1 2356313989 TTXJCDFLRQIMHO-NZJKTDFXSA-N 447.535 4.072 0 1 IIAF CCOc1ccc(N2C(=O)N[C@]3(c4ccccc4)N(C)C(=O)N(C)[C@@]23c2ccccc2)cc1 1650547 PIYQBHXTZCMPOY-FTJBHMTQSA-N 442.519 4.318 0 1 IIAF CCCCCN1CC(=O)N2C[C@@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2131733 JRAKCTSMGHBYEI-CCLHPLFOSA-N 445.563 4.398 0 1 IIAF biogenic CN1C(=O)[C@@H](NC(=O)c2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21 3645097 FHCLUARBHKHIQK-OAQYLSRUSA-N 448.320 4.019 0 1 IIAF COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)c1OC 4052761 DKUPDZWSXHNBAQ-REWPJTCUSA-N 436.533 4.216 0 1 IIAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN(CC)CC)c1 4055152 HISANCNNLCPBSK-JTHBVZDNSA-N 443.975 4.289 0 1 IIAF C[C@H]1CCCN(C(=O)[C@H]2CC(=O)c3sc(NC(=O)c4c(F)cccc4Cl)nc3C2)C1 12056917 KHEKGYXQJFHRQB-NWDGAFQWSA-N 449.935 4.192 0 1 IIAF O=C(N[C@H]1Cc2ccccc2N(Cc2cccnc2)C1=O)c1cc2cc(Cl)ccc2[nH]1 13587930 PUCJVQSSYZACPP-NRFANRHFSA-N 430.895 4.104 0 1 IIAF CC[C@@H](C)c1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 13826214 BMNIXFCRBIIDQQ-VLIAUNLRSA-N 425.525 4.377 0 1 IIAF CCSc1ccc2c(cc1=O)[C@@H](NC(=O)OC)CCc1cc(OC)c(OC)c(OC)c1-2 29232301 JFUMMHWZVBSGRC-INIZCTEOSA-N 445.537 4.195 0 1 IIAF CC(C)C[C@H](Nc1ccnc(NCC2CCCCC2)n1)C(=O)NCCOc1ccccc1 45187331 PXILRSPLZVCFOY-QFIPXVFZSA-N 439.604 4.491 0 1 IIAF Oc1ccc2c(c1)[C@]13CCN(CC4CCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 64528230 XTQJMKKUNXFEFW-JCYYIGJDSA-N 426.560 4.139 0 1 IIAF CCCCCc1cc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)n(C)c2c(O)c1OC 72181230 CRPILUDAQQEGIJ-UHFFFAOYSA-N 440.515 4.097 0 1 IIAF COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NCC(C)C)c2cc1OC 82127412 ZQHNSYQGIQXNKX-UHFFFAOYSA-N 435.572 4.037 0 1 IIAF O=C(O)Cc1ccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)cc1 84728929 VJNHSQUDOVDULC-UHFFFAOYSA-N 432.411 4.499 0 1 IIAF COc1ccccc1NC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1F 95894295 YKTFRTLSQNLSCB-CUYJMHBOSA-N 447.510 4.215 0 1 IIAF O=C(CSC(=S)N1CCSCC1)N1N=C(c2cccs2)C[C@H]1c1ccccc1 103274008 HEVICRJXARZCNC-KRWDZBQOSA-N 447.676 4.493 0 1 IIAF Nc1cc(-c2ccccc2)sc1NC(=O)c1cnc2cc(N3CCNCC3)ccc2c1 144545371 NQLTVEZRFLCOTE-UHFFFAOYSA-N 429.549 4.207 0 1 IIAF CNC(=O)c1sc2ncnc(N3[C@H]4CC[C@H]3CC(NC3CCC3)C4)c2c1-c1ccccc1 146536612 ODXWRMVPDOWVPY-OALUTQOASA-N 447.608 4.360 0 1 IIAF CCN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1[S@@]2=O 169309920 PQOUEBDDYMTOIK-HKBQPEDESA-N 432.545 4.496 0 1 IIAF COc1ccc2ccn(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c2n1 201526042 QZTIKGZYDUCSNV-UHFFFAOYSA-N 442.479 4.157 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cccc(O)c1 299882448 PTSWUAIZRZZLOD-HTYFPPMKSA-N 439.508 4.331 0 1 IIAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(Br)c(C)c(C)c3[nH]2)cc1 586941199 RARZMZMWUPWDNE-CMDGGOBGSA-N 434.359 4.341 0 1 IIAF O=[S@@](CCCc1nc2cc(Br)cnc2[nH]1)c1ccc(Br)cc1 586958531 FXHODFNGRAZKLI-QFIPXVFZSA-N 443.164 4.223 0 1 IIAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(Br)cc(C(=O)O)c4[nH]3)cc2N1 587124461 ABYRYIFXNSFNHS-KSBSHMNSSA-N 444.211 4.195 0 1 IIAF CCOC(=O)[C@@H](Cc1c(F)cccc1Cl)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421832 ASMCJMNMVVLLJI-CKNGIIGNSA-N 432.875 4.416 0 1 IIAF COc1nccc(I)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587501903 CTVPLEJKKFSRRL-MRXNPFEDSA-N 435.261 4.280 0 1 IIAF CCN(CC)c1ccc2c(c1)OC(=O)C[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571519 LKBQEENHIWRYSH-JYFHCDHNSA-N 445.471 4.405 0 1 IIAF CCn1nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1C(F)(F)F 587657949 DXXDLMIHUZYQCR-UHFFFAOYSA-N 430.361 4.126 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(-c2cnn(C)c2C)on1 587866056 CMHFJLVQZHPFGX-UHFFFAOYSA-N 445.401 4.353 0 1 IIAF C[C@@H](Cc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1)n1ccc(C(F)(F)F)n1 587923830 QRHLUJAIHDTXFV-NSHDSACASA-N 430.477 4.201 0 1 IIAF CC(=O)c1ccc2c(c1)[C@H](c1cccc(O)c1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962635012 NRVWSWKGEOGKHY-FPOVZHCZSA-N 425.481 4.239 0 1 IIAF COc1ccc2c(OC)ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)c2c1 962637565 MMENJBCQGMUZTI-PZJWPPBQSA-N 447.409 4.444 0 1 IIAF COc1ccc2ncc([C@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2c1 963143007 LXEZRWPIJLMLRT-ROUUACIJSA-N 441.509 4.036 0 1 IIAF CC1(C)C(=O)N(C2CCCCC2)c2nc(Nc3cccc(CN4CCOCC4)c3)ncc21 1772609700 BMGGLJHDYOXXFX-UHFFFAOYSA-N 435.572 4.009 0 1 IIAF Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(Cl)ccc2n1C/C(F)=C/CN 1857539928 GDLVXWLFNXIEER-MFOYZWKCSA-N 435.952 4.333 0 1 IIAF COc1cc(CNC(=O)/C=C/c2cccc(OCc3nc(C)c(C)nc3C)c2)ccc1O 1857570354 DALMCZXBSAROOT-PKNBQFBNSA-N 433.508 4.025 0 1 IIAF NC(=O)CNC(=O)C=CCCCCCCCCCC=C(Br)Br 2356638570 JULLRHBAOCDALT-UHFFFAOYSA-N 438.204 4.286 0 1 IIAF CC1=C[C@H](CNCCN(C)C)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356846072 OJWRHFBUHGGZDU-WMTXJRDZSA-N 439.648 4.351 0 1 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 95567620 ITIOMXNGROIQHT-GOSISDBHSA-N 444.311 4.368 0 3 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4040574 DEHPFTVTZJKCRX-UFKXBGGNSA-N 444.579 4.064 0 1 IIAF CC(C)C[C@@H](NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976111 QLXQJCXQCRYSRP-RTWAWAEBSA-N 447.468 4.499 0 1 IIAF CC(C)CCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O 15968423 LLEOAXWBLPFJTM-KSFYIVLOSA-N 444.535 4.398 0 1 IIAF biogenic CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)s2)CC1 53084058 INRFQTYFEDZXNB-UHFFFAOYSA-N 427.614 4.370 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(Cl)cc3)C2)n1C 58538433 JASDXILVHIDXCQ-IERDGZPVSA-N 429.977 4.188 0 1 IIAF O=c1c2ccccc2c(Cc2nnc(-c3ccsc3)o2)nn1Cc1cnc(Cl)s1 64453886 ZMQXEKQOLOXFBH-UHFFFAOYSA-N 441.925 4.257 0 1 IIAF CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2OCc2ccccc2)CC(C)(C)N1 66260116 ZPZYWBPZBOYRIH-UHFFFAOYSA-N 443.975 4.283 0 1 IIAF COc1ccc(Oc2nc(NCC(C)(C)CO)nc(N(CC(C)C)CC(C)C)n2)cc1 82067020 WXMRQBAKXKIEKJ-UHFFFAOYSA-N 431.581 4.221 0 1 IIAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCC(C)(C)N(C)C 82082552 VVRFVTJBEAJKLF-KRWDZBQOSA-N 437.993 4.101 0 1 IIAF C[C@H]1CC[C@H](N)CN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12 144141085 DFKOCMIZZATJNQ-GJZGRUSLSA-N 435.482 4.129 0 1 IIAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCNc3nc4ccccc4n3C)c2)c1 216300666 RMRKKVLRYNGOOM-UHFFFAOYSA-N 441.495 4.098 0 1 IIAF CCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(C3CC3)c(N3CCC[C@H](N)C3)n2)c1 216476062 AQFQLFWVDMMENJ-NRFANRHFSA-N 439.567 4.245 0 1 IIAF CN(CCc1ccccc1)Cc1cn([C@H]2CCCC[C@H]2OC(=O)COc2ccccc2)nn1 254121057 XSEKMAJJHGMCCV-LOSJGSFVSA-N 448.567 4.059 0 1 IIAF Cc1c(Br)cc2nc(-c3nccnc3I)[nH]c2c1C 587186827 VZQHGHJWQOYMKS-UHFFFAOYSA-N 429.059 4.004 0 1 IIAF Cc1cccc([C@@]2(C(=O)c3ccc4ncnn4c3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587525801 OGKFZUMAVRTDGA-AREMUKBSSA-N 438.487 4.055 0 1 IIAF COc1ccc(Br)nc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587677509 AWCCHLSXSQDEDX-PWJLMRLQSA-N 430.115 4.378 0 1 IIAF CC(=O)C[C@]1(C(F)(F)Br)N[C@@H](C)Cc2ccc(F)c(Br)c21 587707490 WDKIRWVVQBUMJO-CPFSXVBKSA-N 429.074 4.285 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(C[C@@H]3C[C@H](C2)N3C(=O)OC(C)(C)C)N1 587769073 MWVKSSBURJEGNI-WHXXTKRCSA-N 425.342 4.490 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Cc3nc(O)c(C(=O)O)cc32)N1 587776497 DIJLJLUUOJZVGQ-CWKPULSASA-N 449.320 4.137 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CN1C(=O)COc2ccccc21 587859853 NFCDJMRCCJNAOF-UHFFFAOYSA-N 446.290 4.321 0 1 IIAF CC(=O)CCCC[C@]1(c2ccccn2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962673338 UMNPQQIKLIHUEP-FTJBHMTQSA-N 431.536 4.121 0 1 IIAF O=C(/C=C/c1cccnc1)NCCCCCc1cccc(S(=O)(=O)Nc2ccccc2)c1 1857576999 PSXXASVOQOQBFU-FOCLMDBBSA-N 449.576 4.425 0 1 IIAF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5cccnc5)CC4)cc3n2)cc1Cl 1857594466 XCTQPTNXGCSASB-UHFFFAOYSA-N 449.942 4.394 0 1 IIAF C[C@]1(O)CCN(Cc2ccncc2Cl)[C@H](c2cccs2)[C@H]1NC(=O)C1CCCC1 2356288775 KTKRQMWGXVYSRY-SJBKTWHCSA-N 434.005 4.170 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@H](O)[C@@H]32)C(C)(C)[C@@H]1OC(=O)[C@H](C)CC 2356512672 BABJNHLPOGNWEL-FVYMEDHRSA-N 434.573 4.170 0 1 IIAF C[C@@H]([C@@H](O)c1ccccc1)N(C)c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1 766644 CPOQAHQYKNEQSY-GAJHUEQPSA-N 446.576 4.310 0 1 IIAF Cc1ccc(-c2nn3c(NC(=O)c4cccc(Cl)c4)nc4ccccc4n3c2=O)cc1 28862586 JFRHIMKWWJQUOG-UHFFFAOYSA-N 429.867 4.223 0 1 IIAF O=C1NCN(c2ccccc2)C12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)CC2 28886225 YROLXDODAUVJLI-UHFFFAOYSA-N 433.502 4.483 0 1 IIAF C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)NC2CCCCC2)C1 45255056 FVOQLVBIUBXWJR-MOPGFXCFSA-N 447.587 4.370 0 1 IIAF O=C1c2ccccc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccnc1 66123854 SXSXPQPLIRDCCH-VWLOTQADSA-N 434.923 4.381 0 1 IIAF Cc1ccc(-c2cccc3cnc(Nc4ccc(C(=O)N5CCOCC5)cc4)nc23)cn1 71296965 ZDRGZZRLUUCRMU-UHFFFAOYSA-N 425.492 4.216 0 1 IIAF CC[C@H](c1nc2ccsc2c(=O)n1CC1CC1)N(CCCN)C(=O)c1ccc(C)cc1 72116689 AHMZTBVDDWWCJE-HXUWFJFHSA-N 438.597 4.119 0 1 IIAF CC1CCN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccccc2)CC1 82133338 LREZYJOXITUDOY-UHFFFAOYSA-N 430.508 4.357 0 1 IIAF CCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82211577 IUUVTJJJHLBXEG-IBGZPJMESA-N 430.593 4.093 0 1 IIAF Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(N2CCOCC2)cc1 96929274 DRSXSVOVNDYZLU-OFVILXPXSA-N 448.611 4.147 0 1 IIAF Oc1ccc2c(c1)[C@]13CCN(Cc4ccoc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 103255059 PLKCDUONDNGFRH-JCYYIGJDSA-N 438.527 4.132 0 1 IIAF COc1ccc(Cl)cc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1 142667148 WLJOWHQPMAYGQY-NYYWCZLTSA-N 428.897 4.228 0 1 IIAF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(F)c5c4[C@@]3(CCN1C)[C@H]2O5 149513549 LURXKAVKEBVYHH-RHRQCQTHSA-N 449.566 4.487 0 1 IIAF CCC[C@@H](C)CN1CCC(c2cccc(O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1 169328531 IXNCUPMYNMLVHD-HXUWFJFHSA-N 438.616 4.482 0 1 IIAF COc1ccccc1[C@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccco2)cn1 169696981 RQTQJXFACSGKJS-QFIPXVFZSA-N 444.491 4.093 0 1 IIAF Cn1cc(-c2cnc3[nH]cc(-c4cc(C5(c6ccccc6F)CC5)nc(N)n4)c3c2)cn1 169700775 CUHXIPDONWEGGN-UHFFFAOYSA-N 425.471 4.222 0 1 IIAF CCCCCCCCCCC[C@H]1CCN[C@@H](C(=O)N[C@@H](CO)[C@@H](O)c2ccccc2)C1 225190916 VDKOTIHUWDZAJK-VHXCZSFDSA-N 432.649 4.486 0 1 IIAF CC(=O)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 226051963 OSDNOHHJTVLRLY-UHFFFAOYSA-N 426.524 4.358 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccnc(O)c2[nH]1 586995761 HXIDZRBBTIPMQH-CQSZACIVSA-N 447.333 4.105 0 1 IIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3c(cc2[nH]1)OCO3 587141348 PYNWXUMNWJEKHZ-INIZCTEOSA-N 439.896 4.150 0 1 IIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(C)cnc2[nH]1 587787619 MZXJPZCANHHLGX-UHFFFAOYSA-N 435.436 4.240 0 1 IIAF COCCOCCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587796413 SSWFZMZESKGSLM-LHSJRXKWSA-N 438.337 4.254 0 1 IIAF COC(=O)[C@@]1(/C=C/c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587806784 JJSWBAVDIAPEGJ-GXIZWMDQSA-N 434.305 4.213 0 1 IIAF CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2n[nH]c(C(C)C)c2n1 653722045 QPROYVRFSAMXGU-GOSISDBHSA-N 431.544 4.333 0 1 IIAF CC1=C[C@@]2(C(C(=O)O)=NN1c1ccccc1)c1cccc(F)c1CCN2[C@H]1CCSC1 962721886 XUQIIAHBHMDHHC-UUOWRZLLSA-N 437.540 4.249 0 1 IIAF C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)C[C@]12N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962732198 YBTAFPHNNOHROT-LOIAUBITSA-N 426.479 4.193 0 1 IIAF COC(=O)C[C@H]1CC[C@]2(C1)c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963840834 CIXJJAIOANNJFW-OSWMTFESSA-N 431.529 4.190 0 1 IIAF C=CC(=O)Nc1cc(-n2c3c(ccc2=O)CCc2ccc(-c4cnn(C)c4)cc2-3)ccc1C 1772587576 IHYOFBWXELCLHT-UHFFFAOYSA-N 436.515 4.437 0 1 IIAF CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1 1857616150 JHQQIKQJEPGCFP-UHFFFAOYSA-N 439.535 4.032 0 1 IIAF Cn1ccc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)ccc4=O)cc3)ccnc21 1857630957 RFLDQYMKESKEJW-UHFFFAOYSA-N 437.459 4.164 0 1 IIAF C[C@@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356375094 PJCWEEQFPAZSDK-PXTISUDNSA-N 431.661 4.338 0 1 IIAF COc1c(O)ccc(C[C@@H]2CO[C@H](OC)[C@H]2c2cc(O)cc(O)c2)c1-c1ccc(O)cc1 2356602785 LRESGZPTRBBGFF-LAMXGVLKSA-N 438.476 4.130 0 1 IIAF CC1=C[C@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356652258 VASCDSJPKBSXRZ-HBMCJLEFSA-N 431.540 4.354 0 1 IIAF CNC(=S)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 770614 HVAQFYCGBZYIQQ-HXUWFJFHSA-N 443.588 4.179 0 1 IIAF COc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)N[C@@H](CO)Cc1ccccc1 775204 GQZIWJVHKRTVSL-GOSISDBHSA-N 446.478 4.490 0 1 IIAF N=C(N)c1cccc(Cn2c(C(=O)NCc3ccnc4ccccc34)cc3c(O)cccc32)c1 3815854 YKXAYLXFMCAUKY-UHFFFAOYSA-N 449.514 4.157 0 1 IIAF Nc1ccccc1CNC(=S)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 13780790 LEYCAYZDMSLHNI-QHCPKHFHSA-N 444.604 4.014 0 1 IIAF COc1cccc(CNc2nc(-c3cccnc3Oc3cc(OC)cc(OC)c3)n[nH]2)c1 28530578 MBCOXJQNEUUGNC-UHFFFAOYSA-N 433.468 4.297 0 1 IIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCCc4c[nH]c5ccccc45)CC3)c2c1 45211091 LCHUZNYNBZPINM-MHZLTWQESA-N 444.579 4.055 0 1 IIAF CCCC(=O)Oc1ccc(C[C@H]2COC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC 96922513 DVJCFPKCPZBKIY-PMACEKPBSA-N 428.525 4.466 0 1 IIAF Cc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 102643423 ZDOJDOMDUGTWHV-FPAYPSAMSA-N 438.549 4.407 0 1 IIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1ccncc1 114097297 CJYQHCPTCHVBSW-SFHVURJKSA-N 445.991 4.307 0 1 IIAF CCSCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168443539 OZAUEVZGPQBNNT-XMTFNYHQSA-N 449.414 4.085 0 1 IIAF COc1ccc(CN2CCN([C@H](c3cccc(OC)c3)[C@H](O)c3ccccc3)CC2)cc1 169327157 JUMRENKNQJNWDI-KAYWLYCHSA-N 432.564 4.296 0 1 IIAF OCc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1 169349766 PIZUPLOSIUAOMH-UHFFFAOYSA-N 449.382 4.115 0 1 IIAF C[C@H]1c2cccc(CC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl 220344705 QBKZBAUOKUPKIJ-GOEBONIOSA-N 436.379 4.356 0 1 IIAF CCn1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)[C@H]2c1ccc(Cl)cc1F 261128008 KOWPYSXWLGSRKS-IBGZPJMESA-N 438.894 4.413 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 299885225 VCFMMUBJKICBLR-IRFCIJBXSA-N 426.925 4.343 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3cc(OC)cc(OC)c3[nH]2)[C@H]1c1ccccc1Cl 587063670 YLYIQMCFVNKJSN-KSFYIVLOSA-N 443.931 4.327 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2cc3c(cc2[nH]1)OCO3)c1cc(F)ccc1F 587140784 QKARYFLHGWJTCW-UHFFFAOYSA-N 429.404 4.038 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3cc(Br)cnc3F)nc2c1 587177999 KYXQZXVEMLQWNT-UHFFFAOYSA-N 429.043 4.076 0 1 IIAF Cn1cc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C=O 587578603 RHZKLADLJDBHFM-ZEQKJWHPSA-N 425.440 4.449 0 1 IIAF CCOc1ccc(-c2nn(-c3ccnc4c3cnn4C)c(=O)c3ccccc23)cc1OCC 587669764 OJZKWEVDBTWDJJ-UHFFFAOYSA-N 441.491 4.132 0 1 IIAF Cc1c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1ccc(F)cc1 587735871 VIYNLCYIKGVUEF-YBTHPKLGSA-N 433.300 4.414 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](/C(I)=C/N(C)C)N1 587737201 DBPUBXMWTGGAOV-JGZSKEQJSA-N 439.110 4.002 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587764357 DVRNLLPHTFRHRL-ZSEKCTLFSA-N 433.369 4.475 0 1 IIAF O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)CF)c1)OCc1ccccc1 621431450 IMZFEQHTZNMDJA-QFIPXVFZSA-N 434.467 4.315 0 1 IIAF C[C@@H]1CCc2cc(C(=O)N(C)c3cccc(F)c3)ccc2N1C(=O)c1ccc(O)cc1O 653663548 SWUFKVPRVHWIRW-OAHLLOKOSA-N 434.467 4.495 0 1 IIAF Cn1cccc1CN1CCc2sccc2[C@H]1c1ccc(OC(=O)c2ccnn2C)cc1 962376322 VTZJNKTVAHYINJ-HSZRJFAPSA-N 432.549 4.187 0 1 IIAF COc1ccc2c(c1Br)[C@@]1(CC2)NCCc2cc3cccc(OC)c3nc21 963054271 IBNAGIZJKDZZOM-JOCHJYFZSA-N 425.326 4.350 0 1 IIAF CN(C)CCCNC(=O)c1ccc(-c2cn3c(-c4cccc(Cl)c4)cnc3cn2)cc1 1857534073 KEHLFPNJJSVMOZ-UHFFFAOYSA-N 433.943 4.398 0 1 IIAF COc1ncc(N2CCc3ncnc(-c4ccnc(NCc5ccccc5)c4)c3C2)cc1C 1857551131 IAWMFVJZXGUEJJ-UHFFFAOYSA-N 438.535 4.425 0 1 IIAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCc3ccccn3)nc21 3815561 NRYIWRROVMCMDV-UHFFFAOYSA-N 426.307 4.352 0 1 IIAF CCOc1ccc(NC(=O)[C@H](C)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)cc1 8604990 KIUOBYRLIQYIBB-SFHVURJKSA-N 430.508 4.402 0 1 IIAF CCCn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 13473159 WVGKVWTVHFQFDS-UHFFFAOYSA-N 447.564 4.122 0 1 IIAF COc1ccc([C@@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2O)cc1 27743979 LVUOVZMYEDGNTJ-MOPGFXCFSA-N 441.380 4.105 0 1 IIAF CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccsc1 28354285 QRFRIAZRKYHWFQ-UHFFFAOYSA-N 445.541 4.162 0 1 IIAF COc1cccc(Cn2nc(C)cc(NC(=O)Nc3ccc(Br)cc3)c2=O)c1 43023706 WCGKLTDXXVRXLX-UHFFFAOYSA-N 443.301 4.015 0 1 IIAF CCCCOc1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3C(=O)O)ccc2c1 72112424 MXJUVENUTRFARV-UHFFFAOYSA-N 443.477 4.216 0 1 IIAF CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2ccccc2O)C1 73139038 ICYDCFVNJUZBHP-UHFFFAOYSA-N 444.575 4.486 0 1 IIAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C[C@@H](O)[C@@H]3[C@H](C)CCC(=O)O)[C@@H]2[C@@H]1O 84671410 GKSUUVIIAXVCBE-MZRLYVFLSA-N 436.633 4.085 0 1 IIAF Cc1ccccc1-c1ccc([C@@H]2[C@H]3CN(C(=O)c4cccnc4)CCCCN3[C@H]2CO)cc1 95874726 MNVKTPNSCZKPGU-KWXIBIRDSA-N 441.575 4.122 0 1 IIAF CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2CC(F)(F)C2)c1 114345724 PQSAXJVMRVYGLM-SFHVURJKSA-N 439.466 4.276 0 1 IIAF N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(F)CCOCC4)n3)c(Cl)cn2)CC1 115457261 RHYTUGYKLVRVAV-IYBDPMFKSA-N 433.959 4.409 0 1 IIAF CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1cc(Cl)ccc1C)C(=O)N1CCCC1 138390386 BGWCMHOXOVZPTQ-INIZCTEOSA-N 444.992 4.113 0 1 IIAF N#Cc1ccc2c(c1)CN(C(=O)NCCCCC1CCN(C(=O)c3ccccc3)CC1)C2 167523592 PMESAXMBFRRUOD-UHFFFAOYSA-N 430.552 4.306 0 1 IIAF CC(C)CC(CC(=O)OC[C@]1(CO)C/C(=C\c2cccc(C(=O)O)c2)C(=O)O1)CC(C)C 169345969 MATOQHCAOATEFH-PTWKRUOASA-N 446.540 4.088 0 1 IIAF Cc1nc(N)cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 169704674 DYYHERDJUMIWAW-UHFFFAOYSA-N 441.417 4.033 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1ccc(F)cc1F 203884716 VEAHRUUWHIDPOM-IBGZPJMESA-N 426.419 4.290 0 1 IIAF O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@H]3c3ccncc3)cccc2c1 206149522 ZEUKQDZDBBOJMK-IBGZPJMESA-N 437.550 4.229 0 1 IIAF COc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1 207229303 TUKQVKODBBLMSY-INIZCTEOSA-N 445.441 4.363 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C=C(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C 238778064 HQTJHTMBKSOUFU-MKKZQTCBSA-N 426.465 4.393 0 1 IIAF CCOC(=O)c1cc2cc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)ccc2o1 299822758 OWOVRMSXVBVBJJ-UHFFFAOYSA-N 439.537 4.137 0 1 IIAF Cc1c(Br)cc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c1C 586919979 BIOQUVGZMVVPDT-UHFFFAOYSA-N 433.371 4.447 0 1 IIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4cn[nH]c4cc3[nH]2)C[C@@H](C)O1 586970299 WISOEOLOMSYVDN-ZIAGYGMSSA-N 445.552 4.288 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4nc(Cl)ncc4[nH]3)cc2)c1C(F)(F)F 587115523 YRLOLRLCSAWFIH-UHFFFAOYSA-N 436.781 4.055 0 1 IIAF Cc1c(Br)cc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1C 587163403 LCFLPMZYICTRNU-UHFFFAOYSA-N 429.293 4.359 0 1 IIAF Cn1nccc1C(=O)Oc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587579620 FBFNGEQVBDKHDL-ZJSXRUAMSA-N 442.427 4.048 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc3c(s2)SCC(=O)N3)N1 587857568 LBWMQKNFRMLQPD-RBHXEPJQSA-N 427.364 4.492 0 1 IIAF CC(=O)SCc1cc(O)n(-c2ccc(F)c(C(=O)OCc3ccccc3)c2F)c1O 587943606 KROPMQNFNXYJGI-UHFFFAOYSA-N 433.432 4.303 0 1 IIAF CC1=C[C@@]2(C(C(=O)O)=NN1c1ccccc1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962721876 XUQIIAHBHMDHHC-KOSHJBKYSA-N 437.540 4.249 0 1 IIAF O=C(O)CCCC[C@@]1(c2ccc(F)c(F)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962729832 JYKRBMTVVSANLF-NQIIRXRSSA-N 441.396 4.499 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(C=C(c3ccncc3)Oc3ccccc32)N1 962979513 SQNMEMBSLVZKNV-SBUREZEXSA-N 440.833 4.289 0 1 IIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2ccc(Br)cc2F)(C2CC2)N1 963227044 MBJFAYRSDSNVBR-IFMALSPDSA-N 441.300 4.389 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cccnc1 1772606116 RGWGDYMUCXDODX-XUTJKUGGSA-N 449.624 4.192 0 1 IIAF Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CCN(Cc2cc(F)cc(F)c2)C1 1857544902 WXCIUOJYTOOVSW-SFHVURJKSA-N 449.461 4.134 0 1 IIAF CCCOc1ccc(NC(=O)C2CCN(C)CC2)cc1-c1nc(O)c(CC)c(CC)n1 1857573125 LKWBBALGAFGEJR-UHFFFAOYSA-N 426.561 4.043 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)c2cc3ccc(=O)oc3cc2OC1(C)C 2356781525 IUKIVKHFEGKFJN-OBVPDXSSSA-N 428.481 4.472 0 1 IIAF COc1c(Cl)c(C)c(Cl)c(O)c1[C@@H]1c2c(C=O)c(O)cc(O)c2C[C@@H]1C(C)(C)O 2356846593 OOQNLQGTYGGEEP-NHYWBVRUSA-N 441.307 4.315 0 1 IIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1 772904 ZSZGBLJSRKXOBI-UKILVPOCSA-N 448.494 4.294 0 1 IIAF COCCNC(=O)c1c(-c2ccccc2F)noc1-c1cc(Br)ccc1OC 2483206 HHRZUBXKFIQWLB-UHFFFAOYSA-N 449.276 4.295 0 1 IIAF Cc1ccc(C)c(N2CCN(C(=O)c3cccc(-n4c(C)nc5cccnc54)c3)CC2)c1 8592438 AVWJJUGYJFDYIN-UHFFFAOYSA-N 425.536 4.308 0 1 IIAF CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)C1=O 15953510 BELQXEQPDGOENE-RCZVLFRGSA-N 431.536 4.052 0 1 IIAF biogenic Cn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n1C1CCNCC1 28523539 KEEBBIPAGWEDGB-UHFFFAOYSA-N 445.498 4.167 0 1 IIAF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F 34802040 QHSJNOYFBNQNIZ-OAQYLSRUSA-N 438.421 4.206 0 1 IIAF COc1ccc2cc3[n+](cc2c1NCCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2 40976308 CRQADWSUEDRHRS-UHFFFAOYSA-O 446.571 4.376 0 1 IIAF Cn1cnnc1Sc1ccc(Sc2ccc(F)cc2)c(C(=O)Nc2nccs2)n1 43023653 YIYCQXYPCZMPSG-UHFFFAOYSA-N 444.542 4.360 0 1 IIAF C[C@H](N)C(=O)Nc1nc2c(s1)CCCC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 45245340 WKXXKYIQGBPWCP-QFBILLFUSA-N 448.592 4.145 0 1 IIAF C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)NC2CCCCC2)C1 45255053 FVOQLVBIUBXWJR-OALUTQOASA-N 447.587 4.370 0 1 IIAF O=S(=O)(Nc1cncc(-c2cnc3[nH]cc(-c4cccnc4)c3c2)c1)c1ccccc1 64560144 ICWONVDJUPQXIU-UHFFFAOYSA-N 427.489 4.488 0 1 IIAF CC(C)Oc1cc(OC2Cc3ccccc3C2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71331355 CLKAPSFVJWYURR-UHFFFAOYSA-N 432.476 4.366 0 1 IIAF O=C(CN1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCCCC1 73222876 SYDJFDHCVPRQIP-OAQYLSRUSA-N 434.559 4.416 0 1 IIAF CC(C)Cc1nc2c(NC[C@H](C)c3ccccc3)ncnc2n1CCCN1CCCC1=O 82188537 DLISIUZHSBFNOP-IBGZPJMESA-N 434.588 4.253 0 1 IIAF CCOc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1 84668412 IEUKPPPUAZXHHY-UHFFFAOYSA-N 437.548 4.076 0 1 IIAF COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCCN2CCCC2)cc1 96932197 JADFRCNEVYMOAL-AHWVRZQESA-N 433.552 4.040 0 1 IIAF Nc1nccn2c1c(-c1ccc([C@H](O)c3ccccc3)cc1)nc2[C@H]1CC[C@H](CO)CC1 100619041 RDJXMFGWEMDHFE-QATBIIFWSA-N 428.536 4.326 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)cc31)CNCCC2 115009920 DZJCWXJRBYMVBP-UHFFFAOYSA-N 435.474 4.222 0 1 IIAF C[C@@H](c1ccccc1)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1 148779341 WHBBPUSLNFAUJV-MRMWBXJDSA-N 449.519 4.336 0 1 IIAF O=C(NCc1ccccc1)[C@@H]1CC[C@@]23CCN(CC4CC4)C[C@@]2(Cc2ccc(O)cc23)C1 169727640 ZUURCFBMXFSBDG-QPVYNBJUSA-N 430.592 4.405 0 1 IIAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586946343 VKSSFQLBLFPRDB-UHFFFAOYSA-N 438.534 4.457 0 1 IIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(Br)c(C)c2[nH]1 586964429 CRZTZPPGHVFFJM-UHFFFAOYSA-N 446.378 4.091 0 1 IIAF CCS(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1 587019791 WIHQOBGXWQZDHW-UHFFFAOYSA-N 441.538 4.048 0 1 IIAF O=C(COc1ccc(OC(F)(F)F)cc1)c1c(CO)oc2cc(Br)cnc12 587277079 YVYMRBUTSUFARB-UHFFFAOYSA-N 446.175 4.243 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3C(=O)n3ccnc32)[C@@H]1c1ccc(F)cc1 587340143 SFYWMAVQRQWQLS-BWKNWUBXSA-N 426.403 4.032 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(Br)c1)(c1c[nH]c(C(=O)O)c1)O2 587374999 AYGIIQHIBYZGLY-NRFANRHFSA-N 441.281 4.275 0 1 IIAF COc1cc2c3c(c1)O[C@H](C1=C(N4CCOCC4)/C(=C\c4ccccc4)CC1)[C@@H](C2)C3=O 587445892 YSCOVJAABFUQBS-PIIKUHBHSA-N 429.516 4.275 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)NC1CC1)(c1ccc(Cl)cc1)CC2=O 587462984 SHGJYCICUXYEIT-DEOSSOPVSA-N 441.911 4.097 0 1 IIAF CCOC(=O)C1CCN(c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)CC1 587514912 QJLKBMQJRLOPKS-QHCPKHFHSA-N 434.536 4.446 0 1 IIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517822 VWWAARZKGVXZEM-BVZFJXPGSA-N 443.540 4.090 0 1 IIAF COc1ccc(-c2ccc(-c3nc4c(S(=O)(=O)N(C)C)cccc4[nH]3)cc2)cc1OC 587928555 JWENCLTZGUFBTB-UHFFFAOYSA-N 437.521 4.164 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2c(Cl)ccc(F)c2Cl)NCCc2ccc(F)c(C)c21 962369971 CEXSVWIBLKNJPF-NRFANRHFSA-N 442.289 4.492 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](Cc2ccccc2Br)(C(F)(F)F)N1 962918602 IVLUOIZMJFOHGU-YOEHRIQHSA-N 432.211 4.187 0 1 IIAF Cc1ccn2c([C@]3(c4ccc(Cl)cc4)N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)cnc2c1 963486976 ANJMZMDLEPQLOY-DFBJGRDBSA-N 447.922 4.201 0 1 IIAF C=CC(=O)Nc1cccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)c1 1857616900 IHVLSOSXBQMUCK-UHFFFAOYSA-N 444.278 4.346 0 1 IIAF COc1cc(Nc2ncc3c(n2)N(C)[C@@H](c2ccccc2)CO3)ccc1-n1cnc(C)c1 1857619008 HAWQWUJQWFQCIG-HXUWFJFHSA-N 428.496 4.293 0 1 IIAF CCN1CCC(Nc2ccc3c(c2)C(=C(c2cccc(F)c2)c2ncc[nH]2)C(=O)N3)CC1 1857624517 CYPOOUITBHWAKE-UHFFFAOYSA-N 431.515 4.356 0 1 IIAF COC(=O)CCC(=O)O[C@@H]1Cc2cc3ccoc3cc2[C@@]2(C)CCC[C@@](C)(C(=O)OC)[C@H]12 1857644711 NGHCPVQRPAJTPA-YGKWIVMXSA-N 442.508 4.091 0 1 IIAF CC(C)CCC[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356307163 ZLSJZDZXEWFTJS-XOYSRXJLSA-N 436.677 4.383 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@]3(CC[C@@]2(C)C(=O)O3)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@H]1C 2356742516 BPDMFRHJFDLHPQ-HBXCDLKVSA-N 442.508 4.274 0 1 IIAF CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356858229 SXNROIKPQUADKR-SUHHVQOFSA-N 432.601 4.344 0 1 IIAF COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@H]1c1ccccc1 95599048 VLPCUSCOIYKIDH-SFHVURJKSA-N 431.355 4.328 0 3 IIAF COc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)N(C)c1ccccc1)C2 3799222 LFIJNLJPIFCAHT-JOCHJYFZSA-N 446.503 4.342 0 1 IIAF C[C@@H](c1nc2cc(C(F)(F)F)ccc2s1)n1nc(CC(=O)O)c2ccccc2c1=O 13860812 VWBUHKPYKSDAMZ-JTQLQIEISA-N 433.411 4.261 0 1 IIAF COc1ccc(N2CC[C@H](c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F 13977836 JZLJFPPMJZLDTF-HXUWFJFHSA-N 442.531 4.228 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1CC[C@H]2C[C@@H]3OC(=O)C(C)=C3[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@@H]1C 15055042 GNUFDZISEWLEOG-OGGNGYOVSA-N 430.541 4.440 0 1 IIAF endogenous,in-man O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2cc(F)ccc2F)c1 49046447 AKUBXBWCGDYKPX-UHFFFAOYSA-N 440.841 4.383 0 1 IIAF Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)CC(=O)c3c(ccnc3OC(C)C)O4)cc12 49068253 CJQMOIBIIDORDY-UHFFFAOYSA-N 448.523 4.002 0 1 IIAF COc1cc(-c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)n2)cc(OC)c1OC 73196978 OWMFGGYMKXMCPN-UHFFFAOYSA-N 435.311 4.184 0 1 IIAF CC(C)(C)Cc1nc2c(NCCCc3ccccc3)ncnc2n1CCCN1CCCC1=O 82180095 JLIPCXWHYWQZNA-UHFFFAOYSA-N 448.615 4.472 0 1 IIAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4cc(Cl)ccc43)CC1)C(=O)C2 100640544 ZYOXZMGBJXJXRX-GAJHUEQPSA-N 434.001 4.426 0 1 IIAF Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1 101199958 QJSMCQQAUANXCW-FEHRVWHQSA-N 437.492 4.278 0 1 IIAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ncccn2)cc1 147003882 FJQPSGFDHLUXMV-UHFFFAOYSA-N 429.929 4.459 0 1 IIAF Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@@H]2CCCCN2)sc1CO 148512355 FITIBROTOQOZHT-PXNSSMCTSA-N 444.988 4.206 0 1 IIAF CC(C)Cn1c(O)cn(Cc2ccc(-c3cccc(CN4CCC[C@@H](C)C4)n3)cc2)c1=O 169729150 SXUCREVHMBUKAA-HXUWFJFHSA-N 434.584 4.354 0 1 IIAF COc1cc(Cl)ccc1-c1ncc(F)c2cc(S(=O)(=O)Nc3ccncn3)ccc12 215503495 TWFNZYFAQPHOKD-UHFFFAOYSA-N 444.875 4.294 0 1 IIAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)C(C)C 586933701 WLYACZYUKGZBJX-CYBMUJFWSA-N 428.427 4.029 0 1 IIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(Cl)nc3[nH]2)C[C@@H](C)O1 586969654 YRGOFIDMKNTIAW-CHWSQXEVSA-N 440.960 4.460 0 1 IIAF Cc1cc(C)c(S(N)(=O)=O)cc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586993923 LXEUJYBTHYKEFM-UHFFFAOYSA-N 430.485 4.083 0 1 IIAF O=S(=O)(c1ncccc1-c1nc2cc(OCc3ccccc3)ccc2[nH]1)C(F)(F)F 587126404 AFMBVFAGYTYPDX-UHFFFAOYSA-N 433.411 4.497 0 1 IIAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4c(O)nc(N)nc4[nH]3)c12 587168719 NJYWTJWMQFEOBO-UHFFFAOYSA-N 444.474 4.182 0 1 IIAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(OCCN(C)C)cc3[nH]2)c(O)c1 587241166 WOHXKUXDQADHSJ-UHFFFAOYSA-N 444.535 4.366 0 1 IIAF O=C1c2ccc(O)cc2O[C@](C(=O)O)(c2cnn(-c3ccccc3)c2)[C@@H]1c1ccc(F)cc1 587343129 RRGHITDXPXUMGV-RCZVLFRGSA-N 444.418 4.056 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1cc(OC)c(OC)cc1OC)CC2=O 587480219 OBCMLJSEEOSHSV-XMMPIXPASA-N 444.480 4.096 0 1 IIAF Cc1cc(C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cncn1 587582349 OMHCYIPGUVPMCY-RCZVLFRGSA-N 427.460 4.352 0 1 IIAF O=C(O)Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccccc2)n1 587582804 RDQGUXYMMBCFPX-BWKNWUBXSA-N 442.427 4.043 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCN([C@@H](C)c3ccccc3)[C@H](C(=O)O)C1)N(C)[C@H](C)C2 962635812 UUAJVBLFQAGFNP-JMPAEIGWSA-N 438.568 4.086 0 1 IIAF C[C@]1(c2cc(N3CCC(O)CC3)ccc2N)c2ccsc2CCN1Cc1cccnc1 962996338 JCOYNNUVGMLYMN-RUZDIDTESA-N 434.609 4.008 0 1 IIAF Cc1noc(C2CCC3(CC2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c23)n1 963166112 CJWNOUBPTKVNGK-GHIVCGBISA-N 429.826 4.202 0 1 IIAF O=C1c2ccccc2[C@]2(NCCc3ccc(O)cc32)c2ccc3nc(-c4cccnc4)[nH]c3c21 963343816 WYHGGKNHPDKRKY-NDEPHWFRSA-N 444.494 4.313 0 1 IIAF O=S(=O)(NCCOC/C=C/c1ccc(-c2cccnc2)cc1)c1cccc2cnccc12 1857582356 KEPZEZGXUABQTP-ONEGZZNKSA-N 445.544 4.305 0 1 IIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc([C@H](O)C(F)(F)CO)cc21 1857607655 YOMSRBKXSSHNSH-QFIPXVFZSA-N 438.474 4.001 0 1 IIAF O=C(Nc1ccccc1)N1CCN(c2nc(=O)c3cc(C(F)(F)F)ccc3s2)CC1 1857627682 ALNHXOFTTQIXFP-UHFFFAOYSA-N 434.443 4.029 0 1 IIAF CCN1C(=O)[C@H](C)N(C2CCCC2)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21 1857630059 HYTGEBHKZMGIKS-KRWDZBQOSA-N 427.570 4.300 0 1 IIAF CC(C)CCN[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)Nc1ccc(Oc2ccccc2)cc1 2356832037 JSXVHCBNQFYKAQ-BXXSPATCSA-N 426.513 4.198 0 1 IIAF COc1ccc(C[C@@H](N)c2csc(NC(=O)Nc3cc(OC)ccc3OC)n2)cc1 61903724 VXCUPUUBRPOZRF-MRXNPFEDSA-N 428.514 4.055 0 3 IIAF Cc1nc(NC(=O)C(C)(C)C)sc1-c1nc(N)sc1-n1cc(-c2ccccc2)nn1 84688737 HJMLDXPMHUUCSL-UHFFFAOYSA-N 439.570 4.390 0 3 IIAF CCCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1C 2692932 WNKWISZWKYVYBA-XZOQPEGZSA-N 446.478 4.474 0 1 IIAF CCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4055256 USWDRRGAIYOQFL-AZUAARDMSA-N 446.931 4.374 0 1 IIAF NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccc2ccccc2c1 13441402 PMFBLJXNSAHZSG-DSDNZOFKSA-N 448.522 4.406 0 1 IIAF COc1cccc(NC(=O)N2CCO[C@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 13443621 CBNWNPGNUKPULD-XMMPIXPASA-N 441.547 4.022 0 1 IIAF CN(Cc1ccsc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13802494 RLXVWSMPJVSNFH-UHFFFAOYSA-N 434.613 4.339 0 1 IIAF CC[C@@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1 13986667 WSFYPJICJPIWOT-MRXNPFEDSA-N 447.449 4.202 0 1 IIAF CC1=C(C(=O)O)[C@H](c2ccc(OCCCOc3cccc4ccc(C)nc34)cc2)NC(=O)N1 28706665 FSLLXRRKUWSSBZ-QHCPKHFHSA-N 447.491 4.104 0 1 IIAF CCCNc1nc(N)nc(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349181 ITKGEFGJIMSFMD-UHFFFAOYSA-N 439.585 4.126 0 1 IIAF COc1cc2nc(NCCCN3CCCC3=O)nc(NC3CCCCCC3)c2cc1OC 40835276 YGDMNISSNPRRKQ-UHFFFAOYSA-N 441.576 4.206 0 1 IIAF COC(=O)c1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)nc1 45253571 NPPSWEIXGVKAJO-FQEVSTJZSA-N 432.524 4.159 0 1 IIAF C[C@]1([C@@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(Cl)cc2)C1=O 72142654 FINSMSBVNUTYKR-WMLDXEAASA-N 426.719 4.243 0 1 IIAF CC(=O)Nc1ccc(-c2csc(NCCCC(=O)NCCc3ccccc3F)n2)cc1 82195734 YPPUCHPXTFGDBW-UHFFFAOYSA-N 440.544 4.459 0 1 IIAF O=C1NCCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21 95552743 VBFRZHYHMOZIEU-UHFFFAOYSA-N 448.394 4.261 0 1 IIAF O=C(Nc1sc2c(c1C(=O)N1CC(F)(F)C1)CCOC2)c1ccccc1C(F)(F)F 95563882 HFQXITZIZRQNOH-UHFFFAOYSA-N 446.397 4.183 0 1 IIAF COc1ccc([C@H](CC(=O)N2C[C@@H](C)C[C@H](C)C2)c2c(O)cc(OC)cc2OC)cc1 95595863 GOUYMHDDFNCEJM-FIKGOQFSSA-N 427.541 4.445 0 1 IIAF CCC[C@]1(O)[C@@H](C)CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H]1C 101338024 BQZXWVJPEGSSMW-TVLLSFCTSA-N 436.587 4.424 0 1 IIAF CCOc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 169691844 KJRGLRRZBLODLA-ROUUACIJSA-N 436.445 4.037 0 1 IIAF CN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)cc4c3OCC4)cc2)c1 205638885 GMCVVSAIXZXHEE-UHFFFAOYSA-N 435.451 4.163 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(F)cc3[nH]2)c1 586929832 BBUFWFCSSUHCNW-UHFFFAOYSA-N 430.549 4.390 0 1 IIAF CCCCOc1cc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2cc1Br 586931698 JLFSSOGSFWRBHM-UHFFFAOYSA-N 442.335 4.015 0 1 IIAF O=Cc1cc(Br)cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 586982795 QDXJQCPUVSYWEH-UHFFFAOYSA-N 433.205 4.098 0 1 IIAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC[C@@](O)(c1ccc2c(c1)OCO2)C3 586991007 JXHFLTNUMQKLAW-MHZLTWQESA-N 437.451 4.257 0 1 IIAF FC(F)(F)c1nn(Cc2nc3cccc(I)c3[nH]2)c2c1CCCC2 587119846 IJHLTDFDGGNZSA-UHFFFAOYSA-N 446.214 4.310 0 1 IIAF COC[C@]1(CCCCC2OCCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354191 ABSQOSRGBRXVDI-VWNXMTODSA-N 430.472 4.209 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596388 OGZPGKMJLKQNRJ-GJZUVCINSA-N 446.455 4.080 0 1 IIAF O=C(c1cncn1-c1ccccc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656748 MMWKTFGKZIYRGU-UHFFFAOYSA-N 428.398 4.216 0 1 IIAF CCc1ccc([C@@]2(CN3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587774878 PYUVBBJOXNMQSV-QMHKHESXSA-N 447.392 4.261 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1COC[C@H]2CN(Cc2ccccc2)C1 587777034 YSADKAXRKBPTGO-KFKAGJAMSA-N 445.376 4.096 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C[C@H]1Oc2ccccc2NC1=O 587866074 DNDHUEIRCGYBPX-GOSISDBHSA-N 445.397 4.398 0 1 IIAF C=C(C(=O)O)c1cc(O)n(-c2ccc(Br)cc2OCc2ccccc2)c1O 587940415 KMGCIEUGAKWXLD-UHFFFAOYSA-N 430.254 4.328 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2ccc(CN3CCSCC3)cc2)(C2CCC2)N1 962903374 UOUWINSFOZHORS-DHLKQENFSA-N 440.584 4.017 0 1 IIAF COc1cccc2cc3c(nc12)[C@@H](c1c[nH]c(Br)c1Br)NCC3 963052871 FBNVKJJDXMDHRR-MRXNPFEDSA-N 437.135 4.332 0 1 IIAF COc1n[nH]c2cc(NC(=O)N[C@H](C)c3ccc(Cl)c(C(F)(F)F)c3)nc(CO)c12 1772593426 KJQSKEMAHVCXAB-MRVPVSSYSA-N 443.813 4.014 0 1 IIAF CCc1c(CC2CCCCC2)n(COCc2ccc(C(F)(F)F)cc2)c(=O)n(O)c1=O 1772596948 WLDUDARXCQJNSA-UHFFFAOYSA-N 440.462 4.126 0 1 IIAF CC(C)Nc1nc2c(nc1N1CCC([C@@H](F)c3ccc(F)cc3F)CC1)CCN(C)C2 1772616293 LNHWNOWSQBYDGD-OAQYLSRUSA-N 433.522 4.490 0 1 IIAF COc1ccc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)s1 1772628362 DXUYKSZGHSMVNI-XBXARRHUSA-N 435.549 4.303 0 1 IIAF O=C(c1ccc(OC2CC2)cc1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1 1857583672 ZSPBAVLPMYPSOV-DEOSSOPVSA-N 440.543 4.324 0 1 IIAF CCCSc1nc(Nc2ccccc2OC)c2ncc(=O)n(Cc3ccccc3)c2n1 1857656498 WEAPGPPGEMPHKT-UHFFFAOYSA-N 433.537 4.489 0 1 IIAF COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4cccc(Cl)c4)CC3)n2)cc1 1857750992 RIESYPXLLRUPDR-UHFFFAOYSA-N 437.931 4.281 0 1 IIAF O=C(Nc1ccc(F)cc1)Nc1nc2c(s1)C[C@H](N1C(=O)c3ccccc3C1=O)CC2 1857774769 HCPZCQAGZWIPBI-CQSZACIVSA-N 436.468 4.080 0 1 IIAF COc1ccc(CNS(=O)(=O)/C=C/c2cc(C)ccc2CNC(=O)OC(C)(C)C)cc1 96020283 MYVGIZQMJLPPJM-OUKQBFOZSA-N 446.569 4.119 0 3 IIAF COc1ccccc1-c1cnn(C(C)(C)C(=O)NCc2ccccc2Br)c1 206056497 KEVLIXNDXSDAON-UHFFFAOYSA-N 428.330 4.373 0 3 IIAF O=C(O)CCCC[C@]1(c2ccccc2)CC(=O)[C@H](SCCc2ccccc2)C(=O)O1 13766515 MPQWPXGZMKWUCE-LADGPHEKSA-N 426.534 4.387 0 1 IIAF O=C(NCCc1ccccc1F)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 15969726 FIIFQBSUHBELJN-NOZRDPDXSA-N 439.490 4.136 0 1 IIAF biogenic N=C(N)NCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12 28826133 AESDVUXZXPNTFN-UHFFFAOYSA-N 427.552 4.156 0 1 IIAF CC(C)c1ccc2c(CCCC(=O)NS(=O)(=O)c3ccccc3)cc(C(=O)O)c-2cc1 29412659 OMSNLRUOTIMQAS-UHFFFAOYSA-N 439.533 4.441 0 1 IIAF O=C(O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O 38560572 IVBKIOMQAMHICT-UHFFFAOYSA-N 434.835 4.179 0 1 IIAF Cc1ccn2nc(SCc3nnc(SCc4ccc(Br)cc4)o3)nc2n1 40915703 KFIGHGFVZBUGSH-UHFFFAOYSA-N 449.359 4.163 0 1 IIAF COc1nc2ccc(Cl)cc2nc1NC(=O)N1CCN(c2cc(C)cc(C)c2)CC1 43130421 STASXRMFZMPVMH-UHFFFAOYSA-N 425.920 4.263 0 1 IIAF CCNC(=O)Nc1cn2c(-c3nc(C)cc(C(F)(F)F)n3)cc(-c3cccnc3)cc2n1 45302898 JUEGEQYABKTKRI-UHFFFAOYSA-N 441.417 4.322 0 1 IIAF CC(C)(C)OC(=O)N[C@@]12CCCC[C@@H](CC1)[C@H]2NS(=O)(=O)c1ccc(Cl)s1 58528484 ALYQLYNHAPURPD-PNPHSEOMSA-N 435.011 4.296 0 1 IIAF COc1ccc(-c2nn3c(-c4ccc(S(=O)(=O)c5ccccc5)cc4)nnc3s2)cc1 66258687 HXZKBSJDYXYLAV-UHFFFAOYSA-N 448.529 4.361 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCCSC 82220556 CNMNZKXBEZEBSR-AFOKVDMESA-N 446.657 4.306 0 1 IIAF O=C1[C@@H]([C@H](O)c2ccc3c(c2)OCCO3)Cc2ccccc2N1C/C=C/c1ccccc1 103295579 AVDKOLSIDPXSHE-GFFYABAYSA-N 427.500 4.410 0 1 IIAF CCCC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1 116263936 JFPLCGRQHDWYJM-VWLOTQADSA-N 444.466 4.294 0 1 IIAF O=C(O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(NC(=S)Nc3ccccc3)cc2)cn1 204949604 NOQOSTDUBNNMKV-NRFANRHFSA-N 446.532 4.247 0 1 IIAF COCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2C1=O 206066308 IQUXTUBCQIBLIF-UHFFFAOYSA-N 444.466 4.224 0 1 IIAF Cc1ccc(NC(=O)Cc2noc(C[C@@H]3CCCN3C(=O)N[C@H](C)c3ccccc3)n2)cc1 206781267 BUBIGSLCRCLXJA-NQIIRXRSSA-N 447.539 4.037 0 1 IIAF S=C1NNC2(N1)[C@H]1CCC[C@H]2[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 299846411 OUVALOWJDMPOEB-VJANTYMQSA-N 433.408 4.474 0 1 IIAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(Br)c(Br)cc2[nH]1 586962113 OMYYMJKMCJUFJL-RXMQYKEDSA-N 445.140 4.019 0 1 IIAF COc1cc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc(Cl)c1OCC(C)C 587045866 HNUNGOOHRKTHSR-UHFFFAOYSA-N 437.949 4.177 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(c4ccc(O)cc4)=COc4cc(OC)cc(O)c41)[C@@H](C2)C3=O 587454282 SGIWKQXNQZIROS-HFJWLAOPSA-N 444.439 4.191 0 1 IIAF C[C@@]1([C@H]2CN(C(=O)OCc3ccccc3)CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587513286 JCZIYXJIVZGOOP-BVAGGSTKSA-N 435.520 4.327 0 1 IIAF CC(C)(C)OC(=O)NC[C@H](C[C@H]1CCOC1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587513704 UBMRZGXKKSZEHD-TVTNDZMWSA-N 429.557 4.467 0 1 IIAF O=C(O)Cn1cc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21 962956523 LYSLLWXYXMNKNQ-QFIPXVFZSA-N 444.453 4.486 0 1 IIAF CCN(CC)c1nc(=Nc2cccc(Cl)c2)nc(OC(C(F)(F)F)C(F)(F)F)[nH]1 1772653806 AHSHELPWWSUNFT-UHFFFAOYSA-N 443.779 4.409 0 1 IIAF COc1ccc(CC(=O)Nc2ccc(CC3=CC(=O)O/C3=C/Br)cc2)cc1 1857758232 QRPGQKWYHIVKCY-CPNJWEJPSA-N 428.282 4.138 0 1 IIAF O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC[C@@H]3CCCC[C@@H]32)ccc1F 1857759317 LTHMCIIOYDVCNX-RBZFPXEDSA-N 438.471 4.309 0 1 IIAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@H](NCc3ccccc3)CO[C@@H]12 2356874413 YVZRZFNJUXVJCO-VPBXCIAMSA-N 446.503 4.352 0 1 IIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccccc2F)c(OC)c1 772903 ZSZGBLJSRKXOBI-ZCYQVOJMSA-N 448.494 4.294 0 1 IIAF CC(=O)c1cccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)c1 1486065 WNFMCQZGMTVKOT-UHFFFAOYSA-N 425.488 4.394 0 1 IIAF CCCCCCC1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215920 CYPJVMNATYAEJC-KSNOWIBYSA-N 438.568 4.429 0 1 IIAF CCCC[C@H](O)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1 29237724 FHPYLSZYMZRHHX-LBPRGKRZSA-N 425.432 4.479 0 1 IIAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)c1csc(Nc2ccccc2)n1 36009720 OZOUKSPZTQPKDX-FQEVSTJZSA-N 446.532 4.137 0 1 IIAF CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1 45299883 DLVDVUCRGYJHFL-UHFFFAOYSA-N 437.463 4.088 0 1 IIAF CC(C)(C)N1C[C@@H](C(=O)N2CCC(O)(c3ccccc3)CC2)[C@H](c2ccc(F)cc2F)C1 49112875 MHIILDKFLFPQES-FCHUYYIVSA-N 442.550 4.289 0 1 IIAF C[C@]1([C@@H](O)c2ccc(F)cc2)NC(=S)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O 72175803 RKJXBRFKVMNFMM-WMLDXEAASA-N 432.826 4.211 0 1 IIAF COc1ccccc1[C@@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2cc[nH]c2)cc1 96177239 MESOWKYWFARCJO-HSZRJFAPSA-N 442.519 4.433 0 1 IIAF CCCCCC(=O)Nc1nnc(-c2cc(I)c(O)c(OC)c2)s1 96916875 VTEBRQCNVDRVGM-UHFFFAOYSA-N 447.298 4.043 0 1 IIAF CN(CCc1ccccc1)Cc1cn([C@@H]2CCCC[C@H]2OC(=O)COc2ccccc2)nn1 142149600 XSEKMAJJHGMCCV-JWQCQUIFSA-N 448.567 4.059 0 1 IIAF COC(=O)N1CCC(c2nccnc2O[C@H]2C[C@H](Nc3nc4ccccc4s3)C2)CC1 148178674 SPCRGJYURARSEH-IYBDPMFKSA-N 439.541 4.054 0 1 IIAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCC2(CC1)OCCCO2 169345993 YANVNDPGKXFDFD-UHFFFAOYSA-N 443.853 4.253 0 1 IIAF O=C(NCCO)c1cnn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1 208343147 VGLIOIBFQSVNBH-UHFFFAOYSA-N 445.466 4.419 0 1 IIAF Cc1nn(C(C)C)c2c1[C@@H](c1ccc(Cl)cc1F)N(c1cc(C)c(=O)n(C)c1)C2=O 261134185 LTGAYVZNSVTKFS-LJQANCHMSA-N 428.895 4.322 0 1 IIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N4CCN(c5ccc(F)cc5)C[C@H]4C)ncc23)ccn1 261184753 XBBMQYLWUUPMQR-MRXNPFEDSA-N 445.502 4.210 0 1 IIAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586918629 ZIDCASFROLMJIE-KUHUBIRLSA-N 438.427 4.073 0 1 IIAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2c(F)cnc(Cl)c2[nH]1 586945611 JSWDSROCXHAPBS-UHFFFAOYSA-N 428.923 4.019 0 1 IIAF O=C(O)Cc1c(-c2ccc3c(c2)OCCO3)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586992058 SFKHMLBDGVWUAW-UHFFFAOYSA-N 439.423 4.217 0 1 IIAF Brc1nc(-c2nc3cc(I)cnc3[nH]2)c(C2CC2)s1 587012841 LDPQZABFIDDRNT-UHFFFAOYSA-N 447.099 4.326 0 1 IIAF CCOC(=O)[C@@H]1CC(=O)[C@@H](C(=O)C2CC2)c2nc3cccc4c3c(c21)-c1ccccc1C4=O 587107189 QJWCBUIRIVUHPQ-UZUQRXQVSA-N 439.467 4.128 0 1 IIAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587185159 YHPJVWWROMPXCZ-GFCCVEGCSA-N 447.198 4.309 0 1 IIAF O=C(O)c1nc[nH]c1[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346810 NKDZCEGCOMBZTF-NLFFAJNJSA-N 444.418 4.255 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(Cl)c(I)c1)[C@@H](C2)C3=O 587427666 KIEHHCXXNCCIFO-GTNSWQLSSA-N 426.637 4.442 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CNC(=O)OC(C)(C)C)(Cc1ccncc1)CC2=O 587470990 PTFFFSUIMBNFFL-XMMPIXPASA-N 426.513 4.211 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572071 RDKVKGSGRPBLFB-WMZHIEFXSA-N 426.371 4.091 0 1 IIAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)nc1Br 587683131 NYEKIXVYTPWWSD-VXJOIVPMSA-N 430.115 4.378 0 1 IIAF CCn1ncc(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587722280 RZKNRMGRNIQHII-OVWNDWIMSA-N 444.295 4.381 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC(N)=O)c3ccccc23)N1 587755259 HHHAPRQIUGRUBG-QKVFXAPYSA-N 430.321 4.042 0 1 IIAF CC(C)c1ccc(-c2cc(O)n(-c3nn(-c4ncccn4)cc3Br)c2O)cc1 587941138 SDDMYTHOZHXWJU-UHFFFAOYSA-N 440.301 4.417 0 1 IIAF COc1cc([C@H]2NCCc3ccc(F)c(C)c32)ccc1Oc1nnnn1-c1ccccc1 962294018 AQHUFYZAVRKKFE-HSZRJFAPSA-N 431.471 4.146 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)cn3)c2)c2cncc(F)c21 1772577297 NRKVQSDCJRTHNP-UHFFFAOYSA-N 435.434 4.098 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)cc(=O)c3c2)cc1OC 1911579262 SKFLMERRRURYMQ-UHFFFAOYSA-N 437.473 4.278 0 1 IIAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@H](C)[C@@H]2[C@@H]1O 2356376423 SRFOQZUHHOLZKN-JARDUMHBSA-N 445.579 4.054 0 1 IIAF CN[C@H]1CC[C@]23C[C@@]24[C@@H](O)C[C@]2(C)[C@H]([C@@H](C)N(C)C(C)=O)CC[C@@]2(C)[C@@H]4C=C[C@H]3[C@@H]1C 2356451412 FSLKBPOWGXQEKV-FITQCXTHSA-N 428.661 4.237 0 1 IIAF C[C@H](C(=O)O)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@H](O)CC[C@]21C 2356551268 XKZGVUXZVXHEQV-ZHZJMJNDSA-N 448.644 4.107 0 1 IIAF C[C@@]12C(=O)N(c3ccc(C(=O)NC4CCCC4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 2104402 HXLDEOXBWOAUCV-AREMUKBSSA-N 442.519 4.080 0 1 IIAF biogenic COc1cc2c3c(c4cc(OC)c(OC)c(OC)c4c2cc1OC)[C@H](O)[C@@H]1CCCN1C3 14649172 NYKPXBAWFYIQBH-GAJHUEQPSA-N 439.508 4.047 0 1 IIAF biogenic CNC(=O)CN1C(=O)OC2(CCN(C3CCC(C(C)(C)C)CC3)CC2)c2ccccc21 49032402 QADYXKXNIZNKPA-UHFFFAOYSA-N 427.589 4.285 0 1 IIAF Cc1cc(Nc2c(C(N)=O)cnc3cc(-c4ccoc4)ccc23)ccc1N1CCN(C)CC1 52996089 ABACMTCGCGEDBF-UHFFFAOYSA-N 441.535 4.398 0 1 IIAF OC[C@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(Cc3ccccn3)CCCCN12 95874292 AJQBEYUJIHHKLX-QKDODKLFSA-N 431.555 4.312 0 1 IIAF O=C(c1ccc2c(c1)OCO2)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N[C@H]2CO 95878140 GCFZNSLNWOZTEF-JTJYXVOQSA-N 446.478 4.211 0 1 IIAF Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c3ccccc3nc-2c1O 100703929 NQSUGEPRQMEFOF-UHFFFAOYSA-N 443.326 4.272 0 1 IIAF O=C(COc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12)N1CCCCC1 103243531 MJKYBAFFFSXRAK-UHFFFAOYSA-N 427.884 4.417 0 1 IIAF C[C@]1(N)CCCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1 142975926 QVKCJELFCURCFY-QHCPKHFHSA-N 435.482 4.131 0 1 IIAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C2C3CC4CC(C3)CC2C4)c1=O 143923428 BMNKMCWDTISXIT-YYPACGCWSA-N 447.579 4.477 0 1 IIAF C=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 299858440 ROCMUNZQDNSPEA-UHFFFAOYSA-N 437.475 4.277 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@H]3C[C@@]34CCOc3ccc(OC)cc34)nc2c1 586916682 NHJJEWLRZGDFTJ-SPLOXXLWSA-N 443.297 4.328 0 1 IIAF CCS(=O)(=O)c1ccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1 586958244 FITRNISGBQMVIY-LJAQVGFWSA-N 438.574 4.395 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccccc3OCc3cscn3)[nH]c2c1 587029566 QEAKWEGFUYXYFH-UHFFFAOYSA-N 442.566 4.296 0 1 IIAF Cc1cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2cc1Br 587113396 RGVRGGIQGIAOND-UHFFFAOYSA-N 437.223 4.354 0 1 IIAF FC(F)(F)Oc1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587188915 YJHCOLOMWQTAHB-UHFFFAOYSA-N 444.154 4.381 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(CCS(=O)(=O)c3c(F)cccc32)[C@@H]1c1ccc(F)cc1 587332717 JSVPNFMLOCHTHT-NFBKMPQASA-N 442.439 4.102 0 1 IIAF CCOC(=O)C[C@@]1(C2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360999 WWNKOOUKOLMCDB-VWNXMTODSA-N 428.456 4.009 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1ccncc1)CC2=O 587470025 KRIDLDGUUJQXFM-VGSWGCGISA-N 440.540 4.457 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(C)(C)Oc2cc(OCC(=O)O)ccc21 587486391 XNSBBBIIXSBNIK-DEOSSOPVSA-N 426.465 4.230 0 1 IIAF CNS(=O)(=O)c1ccc(-c2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)o2)cc1 587530831 FEIKMYGGJUYGFL-QHCPKHFHSA-N 437.517 4.440 0 1 IIAF COc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccnc1Br 587545458 MNEVCSKDYLPWQH-CRAIPNDOSA-N 428.238 4.261 0 1 IIAF COc1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OC)c1 587576201 GCOKBTGAIYZDDS-RCZVLFRGSA-N 449.459 4.159 0 1 IIAF Cn1nccc1C(=O)Oc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587579614 FBFNGEQVBDKHDL-QPPBQGQZSA-N 442.427 4.048 0 1 IIAF COc1ccc(OC)c(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587580194 RMRLFNZZIBTSEH-RDGATRHJSA-N 449.459 4.159 0 1 IIAF CCN1C(=O)[C@@H]([C@@]2(C)c3ccsc3CCN2Cc2cccn2C)C(=O)c2ccccc21 962396970 IGNHEIDZTCOHOZ-WIOPSUGQSA-N 433.577 4.226 0 1 IIAF CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc(Cl)c1O 962701318 QSCFIGKIMMEWCD-HOCLYGCPSA-N 433.785 4.291 0 1 IIAF Cc1ccc([C@]2(CC(=O)C(F)(F)F)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 963000405 WOPTZXDKYRVQQE-LIRRHRJNSA-N 447.787 4.291 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@@](C)(CCc3ccc(I)cc3)c3cccc1c32 963033747 UMCBAWVSJUASSE-VFNWGFHPSA-N 446.332 4.193 0 1 IIAF CN1CCc2c(Br)cccc2[C@]1(c1ccc2[nH]c(O)cc2c1)C1CCNCC1 963269285 HQVLFYKLEQQVKH-HSZRJFAPSA-N 440.385 4.367 0 1 IIAF CCOC(=O)[C@H]1CCOc2ccccc2[C@]12c1cccc(Br)c1CCN2C 963270313 OSFDZRVMDRZDKL-XMSQKQJNSA-N 430.342 4.142 0 1 IIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@H]1Cc3ccccc31)CC2 1772582834 LXVCSMCVDRCSLQ-QFIPXVFZSA-N 445.490 4.353 0 1 IIAF O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cccnc2)c1 1772600174 PSWMJOPGLAUUCC-UHFFFAOYSA-N 438.487 4.423 0 1 IIAF CCOC(=O)C1=C2CC[C@H](C(C)C)C=C2c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 2356371594 MHCLJJCNCLDZEJ-XOBRGWDASA-N 428.525 4.429 0 1 IIAF O=C(NC1CCN(Cc2ccccc2)CC1)c1nc(C(F)(F)F)[nH]c1-c1ccccc1 72141397 KRBXWSVJQLTICR-UHFFFAOYSA-N 428.458 4.490 0 3 IIAF CC(C)S(=O)(=O)Nc1ccc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1 13560453 DRLVREDBNDTEKI-UHFFFAOYSA-N 426.586 4.168 0 1 IIAF CC(C)COc1nc(N2CCCCC2)c2nc(OCC(C)C)nc(N3CCCCC3)c2n1 13583336 VYHBCMLFEFJDFC-UHFFFAOYSA-N 442.608 4.470 0 1 IIAF O=C1OCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26669872 IQYAQOBEDQHMKC-GGAORHGYSA-N 443.950 4.126 0 1 IIAF CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)C[C@H](NS(C)(=O)=O)C3)cc2ccccc21 28949653 VTYPSCYHJXORCD-LJQANCHMSA-N 426.538 4.108 0 1 IIAF O=C(c1cnc(SCc2ccccc2)cn1)n1nc(O)c2cc(Br)ccc21 40849177 NUUSFDYNMJIOJJ-UHFFFAOYSA-N 441.310 4.275 0 1 IIAF Cc1cccc(COc2cc(NC(=O)C3CCCCC3)ccc2N(C)S(C)(=O)=O)c1 45287146 UGJLKTCMNJYAGJ-UHFFFAOYSA-N 430.570 4.489 0 1 IIAF COc1cc(Br)c(C(=O)c2cc(Br)ccc2OC)cc1OC 53243676 DNRMEXCKXYWZBD-UHFFFAOYSA-N 430.092 4.468 0 1 IIAF CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1Cl 58511989 DOPXZUHPZHYPBJ-UHFFFAOYSA-N 431.964 4.235 0 1 IIAF O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1noc2ccccc12 96173173 CZLPVSPUVXAEBF-UHFFFAOYSA-N 427.508 4.323 0 1 IIAF c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCOCCN1 96927331 JEVAERWISYNMDK-UHFFFAOYSA-P 428.580 4.293 0 1 IIAF Cc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 100096320 RUNCBLUIMDDAAP-AHKRDWFPSA-N 430.573 4.294 0 1 IIAF CC(=O)N1CC[C@@]23c4ccccc4N[C@@H]4N(C)c5cccc6c5[C@@]42CCN([C@@H]13)[C@@H]6C=C(C)C 103279288 AJKLOOXVDIANRY-MGDFUXISSA-N 440.591 4.369 0 1 IIAF O[C@H]1CCCN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1 117680508 VKMLLLMORNMXCU-IBGZPJMESA-N 443.555 4.190 0 1 IIAF O=C(O)COc1ccc(F)cc1[C@H]1c2scnc2CCN1C(=O)OCc1ccccc1 206851377 KMZOFKCSTJVIAG-FQEVSTJZSA-N 442.468 4.030 0 1 IIAF Cc1cncc(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)c1 219200222 QXFRMDKFZNAQJJ-LBPRGKRZSA-N 435.837 4.365 0 1 IIAF C/C=C(\C)C(=O)O[C@H](C[C@@H](C)[C@H]1C[C@H](c2ccoc2)OC1=O)[C@@]1(C)[C@@H](O)CC[C@H]2O[C@]21C 238762629 DJMIMWXAZOSZSO-OZIYRZOSSA-N 446.540 4.107 0 1 IIAF C=CC(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C 299824932 FCEUWCCPWISOHZ-AATRIKPKSA-N 427.472 4.033 0 1 IIAF COc1ccc(C2=Nc3c(N)nc(N)nc3N[C@H](c3sc(Cl)nc3Cl)C2)cc1 299871404 YLCXZESJYROCPC-JTQLQIEISA-N 436.328 4.091 0 1 IIAF CCCc1nc(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)nn1-c1ccccc1F 587157207 XZPQVSIMWJZUJN-UHFFFAOYSA-N 425.777 4.364 0 1 IIAF CN(C)C(=O)COc1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587341836 YTKZZQQOAVHBEZ-AZGAKELHSA-N 449.478 4.273 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(O)cc1)c1ccc(O)cc1O 587610207 PWTRJSYYTXLOFH-OZXSUGGESA-N 442.423 4.414 0 1 IIAF CCN1CCN(c2ccccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587769661 YZEVUMLDJHFHNM-NYHFZMIOSA-N 432.381 4.354 0 1 IIAF CCOC(=O)C1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2O1 587841745 NVKAOEMUFCMQNE-LAJNKCICSA-N 432.289 4.205 0 1 IIAF CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCN(C)CC3)cc12 653717861 QLXKNFNUTPKARI-UHFFFAOYSA-N 449.595 4.191 0 1 IIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@@]12c1ccsc1CCN2Cc1cccn1C 962373382 LMNZGGMSEOMQBS-JYFHCDHNSA-N 449.620 4.430 0 1 IIAF C[C@@]1(CC(=O)Nc2nc3ccccc3s2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962729664 IWPYLNXZLBSHMZ-YWZLYKJASA-N 433.455 4.186 0 1 IIAF CC(C)(C)OC(=O)NC1([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)CCCC1 962975073 XPEQASIJMLCPPK-BBRMVZONSA-N 430.879 4.096 0 1 IIAF O=S(=O)(c1cccc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)c1)N1CCCCC1 963111630 RGGHGGRFYBBCRF-FQEVSTJZSA-N 425.381 4.403 0 1 IIAF Cc1ccc(Nc2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1 1857545590 HTQSWIAIGAFUSA-UHFFFAOYSA-N 436.475 4.456 0 1 IIAF CCC=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=CCC 2356417044 OAJYUODHGWMGDC-DHIUTWEWSA-N 426.465 4.393 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C(C)=CC 2356456107 RVGGCRQPGKFZDS-LEWJYISDSA-N 426.465 4.393 0 1 IIAF CCC[C@H](O)CC(=O)CCc1ccc(O)c(OCc2cc3ccc(O)cc3cc2CO)c1 2356658034 CKMVZELNJDVYNR-QFIPXVFZSA-N 438.520 4.375 0 1 IIAF COc1ccc(NC(=O)OC[C@@H]2C[C@H]3CCN2C[C@H]3c2cc(-c3ccco3)nc(C)n2)cc1 2356810103 AWKHOOSLRGVYJA-SLYNCCJLSA-N 448.523 4.480 0 1 IIAF CCN(CC)[C@@H]1Oc2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]1C)OCO3 16958631 FEMIEKUWTKIHRN-MQWOPBJLSA-N 429.513 4.269 0 3 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1 199358899 FIMMBWPICJHGLB-GOSISDBHSA-N 426.321 4.229 0 3 IIAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4055643 NLGQNGPMCNYYCI-IEBWSBKVSA-N 425.287 4.377 0 1 IIAF Cc1cc(N2CCNCC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 13671957 GALAIUNXQRYFIW-UHFFFAOYSA-N 445.350 4.277 0 1 IIAF CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(C)c3n2)cc1 13781715 XGUIEYMNFRMLPV-UHFFFAOYSA-N 443.551 4.460 0 1 IIAF COC(=O)N1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1 29569210 MVAAIDWXUZNGKU-ZWKOTPCHSA-N 434.533 4.076 0 1 IIAF Cc1ccccc1[C@]1(O)CCCC[C@@H]1N1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1 38147533 YOPNTSIGLQHKEH-NLJOTIRTSA-N 436.571 4.260 0 1 IIAF CN(CCc1ccccc1)c1ncc(-c2cccc(CNCC[C@@H]3CCCN3C)c2)cn1 45229044 YHSDVFHRWCKOOT-SANMLTNESA-N 429.612 4.396 0 1 IIAF COc1cc2nc(N3CCN(c4ccc(F)cc4)CC3)nc(NCC(C)C)c2cc1OC 82127404 YZVHVFSHWVVIJH-UHFFFAOYSA-N 439.535 4.181 0 1 IIAF COc1cc(OC)c([C@H](CC(=O)N2CCC[C@@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 95582215 MZOZONZZJSCTMH-VQIMIIECSA-N 441.524 4.222 0 1 IIAF COc1cc(N2Cc3ccc(Cc4ccccc4)nc3C2=O)ccc1OCCN1CCCC1 95590445 OUIBHJDVXJJNHJ-UHFFFAOYSA-N 443.547 4.316 0 1 IIAF COc1ccccc1CCN(C(=O)c1ccc(CN2C[C@@H]3CCC[C@@H]2C3)cc1)[C@@H]1CCNC1 101091053 QAPWXKPJZPOITM-DNRSQYFGSA-N 447.623 4.116 0 1 IIAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1[C@@H](CCO)[C@H]3O 118919917 GQWCZRNYIAVDMO-MGZHBFIISA-N 436.633 4.086 0 1 IIAF C[C@@H]1CC(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)=C[C@H](O)C1 140146554 JSWXHRIKDWHCOW-UKRRQHHQSA-N 436.462 4.431 0 1 IIAF CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(C5CCNCC5)c4)nc23)cc1 142859988 UCSSSNQXDXUOCP-UHFFFAOYSA-N 447.564 4.010 0 1 IIAF CC1(C)C[C@H](NC(=S)Nc2ccc(Cl)cc2)c2cc(NS(C)(=O)=O)ccc2O1 169339983 MNMXTYCPZDRERP-INIZCTEOSA-N 439.990 4.300 0 1 IIAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CCF 169373035 NVIWNKDTUFBAPU-MHORFTMASA-N 445.316 4.149 0 1 IIAF Cc1cc(-c2ccc(F)c(C)c2)c(CC[PH](O)(O)CC(=O)CC(=O)O)c(C(C)C)c1 169728578 DAKNWYVLSJWRHS-UHFFFAOYSA-N 436.460 4.384 0 1 IIAF C[C@H]1Cc2ccccc2CN1C[C@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 219735010 UBUZZLGKOCVLAB-CYFREDJKSA-N 427.548 4.427 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21 220915867 JGGBFOUTSJEGRT-UHFFFAOYSA-N 430.432 4.008 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1ccc(C(C)=O)s1 261179238 VQFOJGGPXRVCDT-KRWDZBQOSA-N 438.505 4.276 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299881073 NINUTLWFTDMYCK-KGSLCBSSSA-N 442.943 4.250 0 1 IIAF NS(=O)(=O)c1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1Cl 586994434 RVGMBEWVVQIEFN-UHFFFAOYSA-N 436.876 4.120 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4cc([C@@H](N)N=O)ccc4[nH]3)cc2cc1Br 586998823 PFYAVLJSPNGMQL-KRWDZBQOSA-N 443.257 4.221 0 1 IIAF C[C@H](c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)n1cc(Cl)cn1 587081876 HVXVVMGAXVEFMH-LLVKDONJSA-N 436.324 4.476 0 1 IIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3cn[nH]c3cc2[nH]1 587141912 ZDOSOXNBAZWDML-GOSISDBHSA-N 435.912 4.297 0 1 IIAF Cc1cnc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc2c1 587172509 HIVHBMJKRXAHRZ-OAHLLOKOSA-N 446.530 4.040 0 1 IIAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587202209 GPCRBNJUFLDGAP-NRFANRHFSA-N 443.459 4.236 0 1 IIAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ccc(I)cc2[nH]1 587232946 GIFLFIQWZWJTOG-RYUDHWBXSA-N 427.286 4.328 0 1 IIAF C[C@@]1(CCN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342115 LWMWVULHCNQONE-GJZUVCINSA-N 445.446 4.335 0 1 IIAF CCN(c1ccc(-c2csc(-c3cc4ccccc4oc3=O)n2)cc1)S(C)(=O)=O 587923594 YKVBXIJALCAZOL-UHFFFAOYSA-N 426.519 4.369 0 1 IIAF CC[C@H]1C(=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@@]5(OC(C)=O)C[C@@]4(CO5)[C@@H]3CC[C@]12C 685935456 ODKKQQNHCONUGL-IXLXPNOBSA-N 432.557 4.046 0 1 IIAF biogenic,in-vitro O=C(O)[C@]1(c2ccc(Br)s2)NC2(CC2)Cc2ccc(Br)cc21 961610803 BOYCGBLQPGHVGL-INIZCTEOSA-N 443.160 4.280 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)c4cccnc4)C=C3C)[nH]c2n1 2356314017 XLFBTLCRYITLGV-XUVXKRRUSA-N 433.556 4.189 0 1 IIAF CC(O)=CCC(=O)O[C@H]1C[C@@H](OC(=O)CC=C(C)O)C(C)(C)[C@H]2[C@@H]3C(=O)C[C@@H](C)[C@@H]2[C@@]13C 2356624856 QWCFOIMUSPVFCU-VOYKIYGXSA-N 448.556 4.421 0 1 IIAF COc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3ccc(F)cc3)no2)cc1 61905161 SFDFYTLBLZOXBW-OAQYLSRUSA-N 437.471 4.120 0 3 IIAF COc1ccccc1-c1cc(NC(C)=O)c2ncc(-c3ccc(S(C)(=O)=O)cc3)n2c1 61926485 BLDONFIIAFVXKZ-UHFFFAOYSA-N 435.505 4.039 0 3 IIAF CC1=C2C(=NC(=O)CS[C@@H]2c2ccc(OC(C)C)cc2)N([C@H]2CCOC(C)(C)C2)N1 104045590 KJVGSFJFDUVQQD-LAUBAEHRSA-N 429.586 4.239 0 3 IIAF COc1ccc(C2=Nc3ccccc3N(C(=O)c3ccncc3)[C@H]2C(=O)NC(C)(C)C)cc1 199239351 CAPTUXYEEPOYRI-HSZRJFAPSA-N 442.519 4.155 0 3 IIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4207617 DNFWKVLSZJDTDC-SRUXOGRHSA-N 442.943 4.250 0 1 IIAF Cc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1 13445835 HPYJQHRYCGNSRU-UHFFFAOYSA-N 428.488 4.303 0 1 IIAF COc1c(NC(C)C)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(C(=N)N)cc1 13527436 YVHLXJWWXOTYST-UHFFFAOYSA-N 430.552 4.325 0 1 IIAF CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1 13986671 WSFYPJICJPIWOT-INIZCTEOSA-N 447.449 4.202 0 1 IIAF NC(=O)c1ccc2[nH]c(-c3ccc(OC4CCN(Cc5ccccc5)CC4)cc3)nc2c1 38239667 HEYLHZSQJSZXSD-UHFFFAOYSA-N 426.520 4.372 0 1 IIAF Cc1cc(Cl)ccc1-c1cccc(C(=O)N[C@H]2CC[C@H](n3cc(F)c(N)nc3=O)C2)c1 49021661 CQSQYHMIFNKNHR-ROUUACIJSA-N 440.906 4.117 0 1 IIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)NCc3ccco3)co2)cc1 82070457 QIAVGMQOPOUUDG-QGZVFWFLSA-N 439.512 4.328 0 1 IIAF O=C(O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4Cl)[C@H]3C2=O)cc1 101521186 FWEQFXQLNOGMMH-HKBOAZHASA-N 448.862 4.089 0 1 IIAF Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(O)ccn45)cccc32)n1 117884016 XNOAZHOQBMLGOO-UHFFFAOYSA-N 438.491 4.271 0 1 IIAF CCOc1ccc(CCNC(=O)c2cc3sccc3n2CCN(C)C)cc1OCC 169303393 LTNDTGMLCTUNAS-UHFFFAOYSA-N 429.586 4.034 0 1 IIAF O=C(NCC(F)(F)F)Nc1cc(F)cc(-c2cnc3cc(-c4ncccn4)ccn23)c1 169704748 JPLDHAFUWHHECK-UHFFFAOYSA-N 430.365 4.281 0 1 IIAF CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3F)CC2)nc2ccccc12 253685496 JJZSKQSMTGTKID-OKILXGFUSA-N 443.473 4.266 0 1 IIAF CCCc1cnc(N)c(CNC(=O)Nc2ccc(NC(=O)OCc3ccccc3)cc2)n1 473153353 AULVFNOBRXHQKC-UHFFFAOYSA-N 434.500 4.082 0 1 IIAF Cc1ccc(-n2cnnc2SCc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1Cl 586968687 UZJKIZYWEDUJSV-UHFFFAOYSA-N 425.827 4.158 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(Br)o3)nc2c1 587006790 PDJWCXQAMPNBMN-UHFFFAOYSA-N 448.298 4.395 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(OC)cc4[nH]3)ccc2s1 587034202 QZZQMLOITDLNNM-UHFFFAOYSA-N 439.493 4.118 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(CCCC(=O)c3ccc(Cl)cn3)nc2c1 587082471 QKVNVKCABPMNRP-UHFFFAOYSA-N 436.693 4.366 0 1 IIAF CN1CCN(c2ccc3nc(Cc4csc5nc(-c6ccc(F)cc6)cn45)[nH]c3c2)CC1 587165729 AZQWCVBBKMJZSD-UHFFFAOYSA-N 446.555 4.421 0 1 IIAF COC1=COC(COc2ccc(SC)cc2)=C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587450999 HQMHFMPQOIAMEP-NTKDMRAZSA-N 438.501 4.384 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]nc1-c1ccc2c(c1)OCCO2 587590796 ATNNVAOFEUJGRC-OFVILXPXSA-N 442.427 4.256 0 1 IIAF CCn1cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C(=O)C(F)(F)F)cn1 587621637 GFECZOOXNPWQOQ-UHFFFAOYSA-N 426.196 4.435 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2ccc(N(C)C)cc2)N1 587753068 FTZRYKDUWBKTMI-YEJXKQKISA-N 434.353 4.432 0 1 IIAF CC(=O)[C@H](c1ccccc1C(=O)O)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587825972 IYNDFUJQZHBMES-UXABEGIHSA-N 434.305 4.409 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3cccc(OCC(F)(F)F)c3)N12 962676982 YRJZYYPFOCAUAS-SIKLNZKXSA-N 430.426 4.364 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@](c1c[nH]c3ncccc13)(C(Cl)(Cl)Cl)NCC2 962931099 ZWWUCHZAROUHDR-IBGZPJMESA-N 437.758 4.024 0 1 IIAF CCn1c(=O)n([C@@H]2CCN(C[C@@H]3CCC[C@@H]4CCCC[C@@H]43)C[C@H]2CO)c2ccccc21 1857556355 JMVNKFRXSAUTBR-XZCBWCRCSA-N 425.617 4.285 0 1 IIAF CCOc1ncccc1-c1csc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)c1 1857633461 LQRFBYLNEAJDMJ-UHFFFAOYSA-N 430.551 4.184 0 1 IIAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(F)cc2[nH]1 2356298231 DZKIGFXCLHUWRD-SCTDSRPQSA-N 429.536 4.470 0 1 IIAF O[C@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(Cc2c[nH]c3ccccc23)C1 2356300932 WLWWHWABNCVVKW-KXBFYZLASA-N 444.413 4.424 0 1 IIAF CC(C)=CC[C@@]12Oc3cc(O)ccc3[C@]1(O)Oc1cc3c(c(O)c1C2=O)C=CC(C)(C)O3 13108871 GPSKVSZZHKDRDQ-DQEYMECFSA-N 436.460 4.190 0 3 IIAF biogenic CN(C)C(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 772558 ZJXROZJLPKPLBI-WBVHZDCISA-N 425.685 4.422 0 1 IIAF CC(C)[C@@H]1Cc2c(sc3nc(S[C@@H](C)C(=O)O)n(Cc4ccccc4)c(=O)c23)CO1 2497399 YPPBZSBVGNQLBD-BBRMVZONSA-N 444.578 4.169 0 1 IIAF O=C(N[C@H]1N=C(c2ccccc2)c2cccc3c2N(CCC3)C1=O)c1cc2ccccc2[nH]1 3799628 HHPPCPCYCIGESI-RUZDIDTESA-N 434.499 4.054 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)NCCOc1ccccc1 4153645 AXVLQEDQVRXUAX-UKILVPOCSA-N 430.504 4.372 0 1 IIAF O=C1CN(c2ccccc2Oc2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1 13763626 IPSSQDBGZVBOIJ-UHFFFAOYSA-N 442.880 4.290 0 1 IIAF Cc1ccccc1Cn1c(N2CCC(C(=O)NCc3ccccn3)CC2)nc2ccccc21 21160067 YXYLGFFBQLFODY-UHFFFAOYSA-N 439.563 4.321 0 1 IIAF O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)c1ccc(Cl)cc1 29480422 NOKXDUVQHYQSJJ-NRFANRHFSA-N 431.858 4.339 0 1 IIAF CC(C)=C[C@H](C)[C@@H]([C@@H](O)CCC1(c2ccoc2)OCCO1)S(=O)(=O)c1ccccc1 31900653 JMAHDGVYPVQQEU-NYVOZVTQSA-N 434.554 4.065 0 1 IIAF CC(C)c1cc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)n[nH]1 68245986 TUVCZMWCKOCSGF-CQSZACIVSA-N 443.511 4.001 0 1 IIAF O=C(c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc(F)cc1)N1CCOCC1 82136325 PCCWMLAIOSMSOK-UHFFFAOYSA-N 426.879 4.021 0 1 IIAF CCN(C(=O)c1ccc(Oc2ccc(F)cc2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1 95598460 SDPQSLSZEYNULK-IBGZPJMESA-N 448.542 4.473 0 1 IIAF CCCC[C@@H](Oc1nc(-c2ccc(OC)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1 141942851 CWXWTBINMBMUIE-DYESRHJHSA-N 435.524 4.388 0 1 IIAF Cc1ccc([C@@H]2[C@H](C)C(=O)[C@H](C)[C@@H](c3ccc(C)cc3)N2C(=O)CN2CCOCC2)cc1 169362994 MQGDRRHZWVJFFK-PJTSNVSCSA-N 434.580 4.102 0 1 IIAF Cc1nc(N[C@@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(C(N)=O)c(F)c2)n1 205845859 NCADRPQKTGKFHH-AWEZNQCLSA-N 430.487 4.264 0 1 IIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccccn3)cc12 223904017 HLFDPFRAZPVEKE-DEOSSOPVSA-N 425.423 4.039 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H]1CCc2ccccc21 299886081 WNNJVCGKSDWGQU-DOVXFGJQSA-N 446.591 4.375 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(Cl)ncc4[nH]3)ccc2s1 587035703 YLOMRRCVTNEIND-UHFFFAOYSA-N 444.900 4.158 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2cc(N)ncc2[nH]1 587073524 KHNOTEKFALQRNU-QFIPXVFZSA-N 427.936 4.662 0 1 IIAF O=C(CSCc1nc2cc3c(cc2[nH]1)NC(=O)CC3)Nc1ccc(C(F)(F)F)cc1 587113803 LUZHJIASXIARLG-UHFFFAOYSA-N 434.443 4.338 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCN(C)CC3)n(C)c3ccccc13)CC2=O 587475241 NNRIRHOHZXHZRD-HSZRJFAPSA-N 433.552 4.295 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587592624 BFIPBAMAIWXVDM-IATMXGELSA-N 430.456 4.375 0 1 IIAF CCCn1cnc2c1c(=O)n(CCCc1c(C)[nH]c3ccc([C@@H](C)CC)cc13)c(=O)n2C 587641850 IBDMISGCBAODNA-INIZCTEOSA-N 435.572 4.243 0 1 IIAF CC(=O)c1ccc2c(c1)[C@](C)(c1nc(C)sc1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628875 QPOSNRYTUXPHDT-FDDCHVKYSA-N 444.553 4.472 0 1 IIAF CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962647151 UTYMGKDLYWWSCJ-ZYLNGJIFSA-N 441.572 4.314 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc(Br)c(F)cc2F)N1 962951252 FTLGHEFUCMIPEK-DOMZBBRYSA-N 438.602 4.347 0 1 IIAF CCOP(=O)(CC[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C)OCC 963132403 BECAGSPTNHRKNU-ZIAGYGMSSA-N 448.478 4.087 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cc2ccc(C)cc2nc1N1CCOCC1 963607051 ITIMCNWOKHUALR-SSOJOUAXSA-N 433.552 4.021 0 1 IIAF Cc1cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)ccn1 1772592647 QEXZUKQZSBDNMH-UHFFFAOYSA-N 434.584 4.303 0 1 IIAF CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCC2)c(=O)n4C)cn1 1772651468 QKORYAJYXMUUGT-UHFFFAOYSA-N 431.540 4.006 0 1 IIAF CCS[C@@H]1C[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccccc2C)C[C@H]1C(=O)O 1857548828 HLGFRCLEWYYWIO-HSALFYBXSA-N 433.595 4.262 0 1 IIAF CN1CCN(CCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)CC1 1911581484 BZBKJQKYAXWGCM-MFTSUCBKSA-N 444.660 4.148 0 1 IIAF COc1cc2c(c3c1-c1ccc(O)cc1CC3)C[C@H](O)[C@@H](c1ccc(O)c3c1CCCO3)O2 2356365074 DTISUKQMWIIHPG-WXVAWEFUSA-N 446.499 4.234 0 1 IIAF C[C@@H](CCCC1COC1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356651623 UHVWHYLAKWRVGN-PLPKGPNWSA-N 434.661 4.401 0 1 IIAF CCCCN1CC(=O)N2[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O 36389064 YZESGUZDBLYBGW-HXNUEKDGSA-N 438.955 4.417 0 3 IIAF COc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3ccc(F)cc3)no2)cc1 61905162 SFDFYTLBLZOXBW-NRFANRHFSA-N 437.471 4.120 0 3 IIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN(CC)CC)c1 4055150 HISANCNNLCPBSK-GMAHTHKFSA-N 443.975 4.289 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCN(CC)CC)c1 4206531 WLLIWODCSGAXHA-GMAHTHKFSA-N 443.975 4.289 0 1 IIAF CCCc1c(C(=O)NCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 13602530 PEWRTAGWFGVFAP-UHFFFAOYSA-N 438.475 4.079 0 1 IIAF O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(SC2CCOCC2)nc1 28821806 YVGBZRJWIRJVTK-UHFFFAOYSA-N 437.315 4.066 0 1 IIAF CCOC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCO)c1=O 29209040 BEUPJQHNTPNALA-UHFFFAOYSA-N 433.291 4.053 0 1 IIAF CCN1CCC[C@@H](Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)C1 29568256 PWUCKHFRYSYFNL-SSDOTTSWSA-N 442.005 4.421 0 1 IIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3ccccc3)cc2[nH]1 51077028 RVLJHRWJRHOYNC-ODCWNRFASA-N 442.475 4.152 0 1 IIAF Oc1ccccc1SC[C@H](O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 84671933 YHYBDYBRJHKOOF-XMMPIXPASA-N 449.616 4.493 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](NCC)CC2 88260957 KQCCVDFBLRKHGL-LOSJGSFVSA-N 428.642 4.199 0 1 IIAF O=C(Nc1nnc(C(F)(F)F)s1)[C@H]1C(=O)N2c3ccccc3Sc3cccc1c32 100658483 JHORUNUUIHOIPG-LBPRGKRZSA-N 434.424 4.422 0 1 IIAF N[C@H]1CC[C@H](Nc2c(C(=O)Nc3ccccc3)nc(Br)c3cccnc23)CC1 103072842 PFSLJRZIFAFGEJ-OTVXOJSOSA-N 440.345 4.326 0 1 IIAF CO/C=C(/C(=O)OC)c1ccccc1COc1cc(-c2cc(Cl)ccc2O)nn1C 103175542 ULIZPLMSXLIHIW-QGOAFFKASA-N 428.872 4.185 0 1 IIAF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cncnc1 205963850 IECIUAKUBYSJAC-XZOQPEGZSA-N 443.482 4.063 0 1 IIAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCc3ccc(Cl)cc3)ccc1-2 220178524 QSMXGALMGIQPTD-FQEVSTJZSA-N 438.911 4.257 0 1 IIAF Cc1nc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)F)n2)cn1-c1ccc(Cl)cc1 221680162 ZQMNNLVJLTTWPP-FHSNZYRGSA-N 444.898 4.480 0 1 IIAF CC1=C(c2ccc3nc(-c4cccc(-n5nc(C)c(Cl)c5C)c4)[nH]c3c2)NNC(=O)C1 587064981 JNMJJWLDUOVICI-UHFFFAOYSA-N 432.915 4.441 0 1 IIAF Fc1c(Cl)cc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1F 587188802 WYALVMAWYIKXDX-UHFFFAOYSA-N 430.583 4.414 0 1 IIAF O=C(O)CCCC1(CCCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349330 FVAMWNGIUQKYFJ-NRFANRHFSA-N 430.428 4.139 0 1 IIAF CCOc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1I 587387739 WFGPIKAELVKXBJ-IBGZPJMESA-N 437.277 4.461 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)O2 587388279 ZNSGMIUPLFHECN-HHHXNRCGSA-N 443.547 4.453 0 1 IIAF Nc1nc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1-c1ccccc1 587552011 MHNDRGIBOOPJSM-DYESRHJHSA-N 433.851 4.516 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2cccnc2)(c2cccnc2)N1 587773094 HXPROTHKCQGXKH-RCDICMHDSA-N 440.316 4.429 0 1 IIAF COc1ccc2c(c1)[C@](C)(C1=C3CO[C@H](c4ccccc4)OC[C@@H]3ON1)N(C(C)C)CC2 962095450 YTFVEMVGBSGFIL-AYRHNUGRSA-N 436.552 4.080 0 1 IIAF CC[C@@]1(c2cccc(C(=O)O)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180111 GECSWXOIAGDXMW-LPHOPBHVSA-N 427.806 4.310 0 1 IIAF Brc1ccccc1-c1nnnn1CCCN1CCC(Cc2ccccc2)CC1 1772642119 SOOYOGDWTNFZBD-UHFFFAOYSA-N 440.389 4.447 0 1 IIAF COc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1 1857559566 UXWNPHWCFRXUCF-UHFFFAOYSA-N 441.373 4.477 0 1 IIAF CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(-c4ccccc4)cn23)CC1 1857649247 VLXZDDZIRWSBJP-UHFFFAOYSA-N 445.954 4.381 0 1 IIAF CC(=CC[C@@H]1OC(=O)C=C1C)CC[C@@H]1[C@](C)(O)C[C@H](O)[C@@H]2[C@](C)(C(=O)O)CCC[C@@]12C 2356746737 NKTJDMMVKWZHED-PSQNATGVSA-N 434.573 4.004 0 1 IIAF Cc1nc(-c2cccs2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC2CCCCC2)n1 2356825851 HUIKYQMDSRIVKA-DFQSSKMNSA-N 439.629 4.323 0 1 IIAF CC(=O)C[C@@H](c1ccc(I)cc1)c1c(O)c2ccccc2oc1=O 2037223 PFHMVMIFNQXMFI-HNNXBMFYSA-N 434.229 4.214 0 1 IIAF O=C(CN1[C@H]2CCC[C@@H]1CC(NC(=O)c1ccco1)C2)Nc1ccccc1C(F)(F)F 4400708 BLBGNGWSVDTIKD-MQVJKMGUSA-N 435.446 4.052 0 1 IIAF O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@@H](CN1CC[C@@H](O)C1)c1ccccc1 13488475 YURULKGWGZYSBI-KNQAVFIVSA-N 444.453 4.070 0 1 IIAF CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C[C@H](C(C)(C)O)O3 14610484 FMKONXHUEWRDEL-HXUWFJFHSA-N 438.476 4.160 0 1 IIAF endogenous,in-man COc1cc(-c2oc3cc(OCC=C(C)C)c(OC)c(O)c3c(=O)c2OC)ccc1O 14821357 RMKFNZBBMZBZHR-UHFFFAOYSA-N 428.437 4.242 0 1 IIAF biogenic CCC(=O)N(CCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1 66113486 RURCTLVNIKAKHX-UHFFFAOYSA-N 431.621 4.237 0 1 IIAF O=C(C[C@@H]1CC[C@H](NC(=O)c2ccccc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675176 HQJSXCNUPDQHFZ-SDHOMARFSA-N 444.531 4.021 0 1 IIAF CC(=O)c1ccc(Oc2ncnc3c2cnn3C2CCN(C(=O)OC(C)(C)C)CC2)cc1 103259080 XBEGXFMYNOBEOP-UHFFFAOYSA-N 437.500 4.393 0 1 IIAF Cn1c(CC2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(C(=O)Nc3cccnc3)ccc21 103265234 NMLJVAVHOLHULX-UHFFFAOYSA-N 449.555 4.410 0 1 IIAF C=CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(Br)cc4F)c23)C1 103297804 RFZUJPCONIQJEF-UHFFFAOYSA-N 433.306 4.407 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104495404 MVLSULYKBUZNJW-WVOLFQAGSA-N 438.612 4.326 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)ncnc12 114348763 CVCJVUAHYHAMIA-UHFFFAOYSA-N 445.910 4.175 0 1 IIAF Cc1ccnc(NC(=S)N2C[C@H]3CN(c4ncc(C(F)(F)F)cc4Cl)C[C@@H]3C2)c1 198797724 QSNFQSQKKDHHNF-CHWSQXEVSA-N 441.910 4.222 0 1 IIAF CC(C)(C)OC(=O)N1CC(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)C1 224558379 KWYMHDQZLJJFIQ-UHFFFAOYSA-N 428.508 4.378 0 1 IIAF O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)ns1 253996293 XLLNHFSBTKONDM-AULYBMBSSA-N 428.432 4.330 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@@H]2CCCC(F)(F)C2)cc1F 261106218 HLQDOOFRLRDMRQ-GFCCVEGCSA-N 431.476 4.129 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc4c(cc3[nH]1)OCO4)C(=O)OC2 586916396 YHLLTVHGIYHMTO-QCDXTXTGSA-N 436.464 4.106 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C(=O)OC)cc3[nH]2)c1 587050371 MVSXPLZCZPLMQD-KTKRTIGZSA-N 440.887 4.393 0 1 IIAF FC(Br)(Br)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587087001 AKHMNHCKXYPDAE-UHFFFAOYSA-N 426.940 4.482 0 1 IIAF FC(F)c1c(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cnc2ncnn12 587127874 CFBNEGMRQSSICG-UHFFFAOYSA-N 449.137 4.266 0 1 IIAF CCn1nc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1C(F)(F)F 587655329 CCEULPTWLRJRBN-UHFFFAOYSA-N 448.351 4.265 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NC(=O)CCC(=O)O)cc2)N1 587746016 YMQRSFCRKUIZTJ-QKVFXAPYSA-N 449.320 4.189 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3nn(-c4ccccc4)nc32)N1 587758253 IECZJZVYIAQLDI-YEJXKQKISA-N 427.321 4.283 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](C)[C@H](O)c3ccc(OC)cc3)nc2c1 587934311 BYLCEYKASYBMNP-VOJFVSQTSA-N 433.302 4.348 0 1 IIAF CC(C)OCCOc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1 653718539 XWLJPFJBEYJXLA-PUZFROQSSA-N 435.572 4.141 0 1 IIAF Cc1cccc([C@@]2([C@@H]3CCCC[C@H]3C(=O)O)NCCc3ccc(C(=O)N(C)C)cc32)c1C 962935442 ZNTNKGLNEVXERH-CIXCFARBSA-N 434.580 4.286 0 1 IIAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)N[C@H](CC)Cc4c3[nH]c3ccccc43)cc2c1=O 962965268 ZZTDVHOJNNTPOV-AKJBCIBTSA-N 429.520 4.374 0 1 IIAF COc1cc([C@]2([C@@H](C)O)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)ccc1O 963818175 RXKVADGNWNTYPC-CRYYWNKWSA-N 444.531 4.231 0 1 IIAF CC(=O)O[C@H]1CC[C@]2(C)c3cc(O)c(C(C)C)cc3[C@H](OC(C)=O)C[C@H]2[C@]1(C)OC(C)=O 2356754910 RYHLIIWRCPVHRD-RXFVIIJJSA-N 446.540 4.445 0 1 IIAF O=C(NC[C@@H](O)c1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 769224 VCFMMUBJKICBLR-SBHAEUEKSA-N 426.925 4.343 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)NCc1ccccc1N 771910 XJPDQUSCFNXXBG-UKILVPOCSA-N 445.519 4.084 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 4207983 XXPXIEDENCNZGI-XEQHDAIISA-N 444.959 4.354 0 1 IIAF O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCC2 12356320 OHTLSULMMUNZKQ-UHFFFAOYSA-N 430.643 4.044 0 1 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1NC(=O)NC 13832868 SCHBFFKDUKJEIR-UHFFFAOYSA-N 442.527 4.097 0 1 IIAF OCCN1CCN(CCCN2c3cc(C(F)(F)F)ccc3Sc3ccsc32)CC1 26958919 OXKPKHFMXINEDD-UHFFFAOYSA-N 443.560 4.370 0 1 IIAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@@]1(O)c1ccccc1F)CC2 34480013 ZIAARSYQGHGCKV-RZPFDVGOSA-N 440.534 4.091 0 1 IIAF C[C@@H](Nc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1 40394583 JMYNJBLTMDPNKZ-VFNWGFHPSA-N 427.508 4.007 0 1 IIAF O=S(=O)(c1ccccc1F)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(/C=C/c2ccccc2)cc1 100101721 WQZZOVWGNHVQLM-KAFLOITNSA-N 434.536 4.125 0 1 IIAF COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1[C@H]2CC[C@@H]1C[C@](O)(c1ccc(Cl)cc1)C2 103228743 MTXWKGLTAQEMIN-XXRARGTQSA-N 425.956 4.285 0 1 IIAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cccc(F)c2)c1 114345490 JPXOUJDDCUAQFV-AWEZNQCLSA-N 429.455 4.293 0 1 IIAF Cc1ncc([C@H](CNC(=O)c2cccc(Cl)c2Cl)N2CCC(Cl)CC2)cn1 207649402 MHLXUWRDHFPBGD-KRWDZBQOSA-N 427.763 4.266 0 1 IIAF Cc1c(Cl)cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)n(C4CC4)n3)nn12 210599621 VBWTUCQJMXHYNI-UHFFFAOYSA-N 439.873 4.022 0 1 IIAF C[C@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 257765575 ZHFCFFSSVSIEIR-NSHDKXOYSA-N 431.661 4.338 0 1 IIAF endogenous,in-man C[C@H]1CN[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@@]2(O)C1 299849956 ZPTJKUUQUDRHTL-VWLPYIJPSA-N 430.677 4.304 0 1 IIAF O=C1c2ccccc2C(=O)N1CCCCCCNC1CCN(Cc2ccccc2F)CC1 299861773 ITVZKRSKOYVPEM-UHFFFAOYSA-N 437.559 4.236 0 1 IIAF COc1cc2c(c(OC)c1OC)-c1cc3cc([C@H](C)O)oc3cc1[C@@H](NC(C)=O)CC2 299869157 UBJHCTIKSVBQDZ-SGTLLEGYSA-N 425.481 4.302 0 1 IIAF CCOC(=O)Cc1ccc2nc(CCc3c(C)c4ccc(OC)c(C)c4oc3=O)[nH]c2c1 586918496 MQGXISSPWDVONC-UHFFFAOYSA-N 434.492 4.186 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(Br)c(C)nc3[nH]2)cc1 587040721 AVMKWQLRSDDEGL-MRXNPFEDSA-N 447.358 4.315 0 1 IIAF O=S(=O)(Nc1cc(-c2nc3c(Cl)ncnc3[nH]2)ccc1Cl)c1ccc(F)cc1 587171765 VRRLABOBGHYYFD-UHFFFAOYSA-N 438.271 4.267 0 1 IIAF COc1cncc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c12 587193440 AILBBLLTJBJBMJ-UHFFFAOYSA-N 428.492 4.390 0 1 IIAF COc1ccc(OC)c([C@]2(c3ccc(C(=O)O)cc3)CC(=O)c3cc(C)cc(N)c3O2)c1 587398299 DYZRKPNOJFUBIO-RUZDIDTESA-N 433.460 4.202 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H](c1ccco1)[C@H]1C(=O)Oc3ccccc3C1=O)O2 587411868 LDBLTYSSMYBXCW-VPWUQYKFSA-N 445.471 4.486 0 1 IIAF COc1ncc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548386 UDUNKKIWMQRRMN-APWZRJJASA-N 428.238 4.261 0 1 IIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC(C)=O 587597669 ZOOXFXCRFRWNGO-NZQKXSOJSA-N 436.416 4.038 0 1 IIAF COc1cc(Br)cnc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587679571 FTFGIFOPESSDSJ-PWJLMRLQSA-N 430.115 4.378 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccccn2)(c2ccccn2)N1 587772038 NALPQDAVVJMSRC-FPTDNZKUSA-N 440.316 4.429 0 1 IIAF COCCOc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587798510 YLFYJSFVCNMIQJ-ASSNKEHSSA-N 438.337 4.420 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(C)(=O)=O)cc2Cl)N1 587850670 RKLIGWLGGBDAHM-XLFHBGCDSA-N 432.742 4.269 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C(=O)NCc1ccc(Cl)cc1 587861651 WJTBEUUQXBEFHH-UHFFFAOYSA-N 437.805 4.188 0 1 IIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1ccno1 962988477 ONPXJQYMOKMYLI-HSZRJFAPSA-N 440.883 4.092 0 1 IIAF Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCCc1cccnc1 1772604216 LUESABYAYGJJPE-UHFFFAOYSA-N 429.351 4.482 0 1 IIAF C[C@]1(O)CCN(C(=O)c2ccccc2F)[C@@H](c2cccs2)[C@H]1NC(=O)c1ccccc1 2356387678 DERUOAYMASZJPQ-IMSXRSKXSA-N 438.524 4.024 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@H](O)[C@@H]32)C(C)(C)[C@H]1OC(=O)C(C)=CC 2356414165 QIUKKMVHSSDMOM-LKKCKHJASA-N 432.557 4.090 0 1 IIAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@]1(C)C3=C(CC[C@@H]12)CN(CCc1cnc[nH]1)C3=O 2356485020 PMVWGQVWJXGXMI-BBDZFPCASA-N 425.573 4.198 0 1 IIAF Cc1csc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)n1 11813152 FZEPLLYWNIGLPN-UHFFFAOYSA-N 435.593 4.467 0 3 IIAF COc1cccc(CNc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2C)c1OC 61926509 LRJRNPYLOWTZAV-UHFFFAOYSA-N 425.485 4.430 0 3 IIAF COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(Br)c1 95603722 KYHRFURUNOLBRZ-SFHVURJKSA-N 431.355 4.328 0 3 IIAF COC(=O)c1c(OC)cc(O)c(Oc2c(Cl)c(C)c(Cl)c(O)c2C(=O)OC)c1C 13383381 YQPJYLQSLKACQJ-UHFFFAOYSA-N 445.251 4.396 0 1 IIAF biogenic COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc3cccnc23)CCC[C@H]1CN(C)C 28091667 WQEOAXFKZAGEGC-SFHVURJKSA-N 449.576 4.417 0 1 IIAF Brc1cc(Br)cc(CNCCCNc2nc3ncccc3[nH]2)c1 28364542 OATZFWWSGWAIMX-UHFFFAOYSA-N 439.155 4.075 0 1 IIAF Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+](=O)c2cc(Cl)c(Cl)cc2n1O 64380884 IECCLXIREHAMIS-UHFFFAOYSA-O 447.220 4.357 0 1 IIAF CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN(C)C)C3)c1ccccc1 64513174 KYAUUVJZDKYWSC-UFUQCMIWSA-N 435.597 4.257 0 1 IIAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 72183695 HDEHLTZZFKVMQF-UHFFFAOYSA-N 430.483 4.311 0 1 IIAF O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN([C@@H]3CCCNC3)C2)c2ccccc21 73240685 YVMHHVZDNUCECN-KBMIEXCESA-N 434.971 4.177 0 1 IIAF COCCNc1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2ccccc2)n1 82214756 OVSNRKKJLXMRMA-UHFFFAOYSA-N 430.430 4.151 0 1 IIAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc(NC(=O)Cc4cccc5ccccc45)c3)C2)n1 100253784 WESLFWSZUGLONY-MEMLXQNLSA-N 439.519 4.054 0 1 IIAF CCCC[C@H](Oc1nc(-c2ccc(OC)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1 141943061 CWXWTBINMBMUIE-UTKZUKDTSA-N 435.524 4.388 0 1 IIAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)Cc1ccccn1)CC2 144241767 HQWMWEKZUKMMDC-UHFFFAOYSA-N 448.494 4.041 0 1 IIAF O=C(Nc1ccc([C@H]2CNCCO2)c(Cl)c1)c1cnn(-c2ccc(OC(F)F)cc2)c1 149875359 QIOOAVAQJJQTIU-LJQANCHMSA-N 448.857 4.040 0 1 IIAF CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc4cc(N)ccc4[nH]3)c2)nc1N 169341721 LNHNCBWPWLAMDG-UHFFFAOYSA-N 432.484 4.231 0 1 IIAF O=C(c1cccs1)N1C[C@@H](O)[C@@H](n2cc(C3CC3)nn2)C[C@H]1c1ccc(Cl)cc1 195471233 DTUWFWFHFNQHKM-GBESFXJTSA-N 428.945 4.060 0 1 IIAF Cc1cc2nc([C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2cc1Br 587038025 PFSMBJNATCITHV-JTQLQIEISA-N 432.347 4.381 0 1 IIAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4c(O)nc(O)nc4[nH]3)c12 587168411 JOQNJRUYNWUQCL-UHFFFAOYSA-N 445.458 4.305 0 1 IIAF Ic1ccc(I)c(-c2nc3ccccc3[nH]2)c1 587178420 BHSDJFLDXBVGDH-UHFFFAOYSA-N 446.029 4.439 0 1 IIAF CC(C)Oc1cc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2cc1Br 587225726 RZZNLGDCPFJRAM-ZDUSSCGKSA-N 432.318 4.196 0 1 IIAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@](CC(N)=O)(C(=O)O)CCC3)c1 587361959 CZGLEQDLYVUFIZ-VWLOTQADSA-N 430.460 4.191 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(-n4cccn4)c(Br)c1)[C@@H](C2)C3=O 587413772 QCUUNEQFJCTDLZ-BTYIYWSLSA-N 425.282 4.306 0 1 IIAF COc1cc2c3c(c1)O[C@@H]([C@@H]1COC4(CCCCC4)N1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587434737 AEIWZXFPUYYVEF-XGHQBKJUSA-N 429.513 4.108 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cc3c(cc(C(=O)OC)n3C)nc1Cl)CC2=O 587459601 DTEAVDYRBDSCIS-LJQANCHMSA-N 428.872 4.378 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C1CCOCC1)([C@@H](C)NC(=O)OC(C)(C)C)CC2=O 587467582 BBXDHKUILILQPB-OYLFLEFRSA-N 433.545 4.389 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1ccc(NC(=O)C3CC3)cc1)CC2=O 587471356 QYDFUXGVUSWHDE-VWLOTQADSA-N 436.508 4.446 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C(=O)Cc1cccc(Br)c1 587537730 AVZVMDBEZADLGF-UGKGYDQZSA-N 439.261 4.297 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccncn1)c1ccc(F)cc1 587572663 TWHFWAZEWYELAS-DHLKQENFSA-N 428.419 4.421 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587598654 XSXDDTCQRXYQLA-YIEPVFBUSA-N 425.481 4.370 0 1 IIAF CN(CCCNC(=S)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)c1ccccc1 587660449 FSLYYRUGTNVRKM-UHFFFAOYSA-N 446.551 4.452 0 1 IIAF COc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F 587725684 RJCZUWHKAMHFNP-BIBXISHDSA-N 440.284 4.379 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2F)N1 587739079 SZMNMOHGOGWCIU-FRGNPEFRSA-N 431.321 4.297 0 1 IIAF c1ccc(N2CCN3[C@@H](Cc4ccccc4[C@@H]3c3ccc(OC4CCOCC4)nc3)C2)cc1 962642891 VIGIDLZQBVJUJQ-CUBQBAPOSA-N 441.575 4.476 0 1 IIAF COc1cccc(OC)c1[C@@]1(CCC(=O)O)c2cccc(F)c2CCN1[C@H]1CCSC1 962710147 PKKNQTPJZPTCOG-UPCLLVRISA-N 445.556 4.315 0 1 IIAF COc1ccc([C@@](C)(O)C[C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962925565 ZLJYROCJMUXFIR-GSLIJJQTSA-N 449.503 4.131 0 1 IIAF CNC(=O)c1ccc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963863331 UDBQBFSILCEFRS-DENIHFKCSA-N 438.524 4.081 0 1 IIAF FC1(F)Oc2ccc(NC[C@H]3CC[C@H](c4nnn5cnc6[nH]ccc6c45)CC3)cc2O1 1772636387 IVYQLKRWHVUDJP-JOCQHMNTSA-N 426.427 4.313 0 1 IIAF O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccnc(NC3CC3)n2)C1 1857608452 WFJJLBVYQIIGHG-ZDUSSCGKSA-N 440.857 4.124 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H]([C@@H]2C[C@H]3CC[C@@H]4CCC[C@@]45CC[C@H]3[C@H]5N2)[C@]2(O)C[N@@]12 2356370420 QIQRNBJDMZNOOL-OGVSVTSQSA-N 434.624 4.332 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1CC[C@H]2CCC3(CCCC3)[C@@H]2N1 2356672970 DFUBMHLAXWRLJJ-SONPARMNSA-N 432.608 4.251 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4055667 SEFJIZVPJGMXIP-SRUXOGRHSA-N 442.943 4.250 0 1 IIAF CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)CCC(C)C 13488662 VYOYUMHNYHPBOT-AWRGLXIESA-N 438.653 4.139 0 1 IIAF O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccccc2)CC1 13529342 YTIVERZTNMKBOY-VWLOTQADSA-N 444.575 4.064 0 1 IIAF Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1Br 29203918 XPORXQYLGDNCDH-AOMKIAJQSA-N 441.325 4.411 0 1 IIAF CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@H]1CCc2ccc(O)cc2C1 43017401 RPRMJDRFAFJTHY-SANMLTNESA-N 446.639 4.261 0 1 IIAF CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2c(Cl)cccc2Cl)C1=O 66100109 HXESXPPXJASOLN-UWJYYQICSA-N 428.319 4.180 0 1 IIAF O=C(Cc1ccc(F)c2cnccc12)Nc1scc(Br)c1-c1ncn[nH]1 72181506 OOXCRLOLUWLQCN-UHFFFAOYSA-N 432.278 4.164 0 1 IIAF COCCNC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc(C)c1 82147050 GPRZYVDASLEVTL-UHFFFAOYSA-N 444.457 4.459 0 1 IIAF Cc1c(-c2ccc(-c3cccc(OCCN4CCOCC4)c3)nc2)[nH]c2ccccc2c1=O 84652499 CKUKGPZDTOUPRR-UHFFFAOYSA-N 441.531 4.277 0 1 IIAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2ccccc2)C1 95577547 VBIRYHXDBSIJGC-MEBAVKDDSA-N 440.547 4.205 0 1 IIAF O=C(Cc1ccccc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1cccc(Cl)c1 95794762 QDTSDRKFQBTDCW-AZGAKELHSA-N 446.978 4.124 0 1 IIAF O=C1N(Cc2cccc3c2OCCO3)CCCC12CCN(c1nccc3occc13)CC2 96173120 ONMLEQWOUFEECV-UHFFFAOYSA-N 433.508 4.008 0 1 IIAF CN(C(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)cc21)c1cccnc1 96939240 GMKINZFNPNPKFC-UHFFFAOYSA-N 443.381 4.218 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104495410 MVLSULYKBUZNJW-JNSPDNQPSA-N 438.612 4.326 0 1 IIAF CCCCN(c1sc2ccccc2c1C=O)S(=O)(=O)c1ccc(C(=O)OC)cc1 115230932 BPBGZXMHEYWJDW-UHFFFAOYSA-N 431.535 4.496 0 1 IIAF CNS(=O)(=O)c1cccc(Nc2nc[nH]c3nc(-c4cccc(C(F)(F)F)c4)cc2-3)c1 146330707 ICLSHNIWDHMQDD-UHFFFAOYSA-N 447.442 4.247 0 1 IIAF CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3[C@@H]4O[C@@H](C/C(C)=C\C[C@@H](OC(C)=O)[C@]4(C)OC[C@@H]2C)[C@@H]31 146457931 GYTDPYQYARBTNQ-AHSPQOCGSA-N 448.600 4.451 0 1 IIAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc2sc(C)nc2c1 169696030 DJMKCXKCKZTOAV-LEWJYISDSA-N 436.533 4.249 0 1 IIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCCN(C(=O)c2ccccc2)C1 201095678 OXIBOJSACGTDFS-VGKYISKLSA-N 446.591 4.386 0 1 IIAF O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OC[C@H]2CN(CC(F)F)CCN12 205818616 LWAKEUDCOBUSSR-MRXNPFEDSA-N 426.385 4.156 0 1 IIAF CC[C@@H]1c2ncn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218532111 RHSLGGDFAHTXIY-CQSZACIVSA-N 435.837 4.484 0 1 IIAF C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 255256474 OTVKODSLMTVIMI-NNILSVHASA-N 444.612 4.008 0 1 IIAF CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 473121543 PSXFNRVJRFXGLI-RXSHMUQTSA-N 446.540 4.111 0 1 IIAF CCOC(=O)C[C@@H](C(=O)OCC)c1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586989376 GOAIDKJYIVCEPM-MRXNPFEDSA-N 433.460 4.060 0 1 IIAF COc1ccc(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1OC 586990784 FEKAOYTZZQLKOT-UHFFFAOYSA-N 441.439 4.463 0 1 IIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cc(Br)ncc3[nH]2)c1 587154452 PBMZHXVHHIGVCQ-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF COc1cc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2cc1OC 587240363 TYQWJNZAMINVTB-ZGJHTFNLSA-N 431.533 4.135 0 1 IIAF O=CNc1ccccc1[C@@]1(CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341475 YVKWLPNUQRIUHX-ILBGXUMGSA-N 449.434 4.219 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N3CCCCCC3)cc1)O2 587407888 CNZGGCDXBVBVLR-QHCPKHFHSA-N 428.554 4.023 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cnn(-c4ccc(C(F)(F)F)cn4)c1C)[C@@H](C2)C3=O 587419532 COGCVXNWLFTXKU-BTYIYWSLSA-N 429.398 4.266 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CN1C(=O)CCC1=O)(c1ccccc1Cl)CC2=O 587462848 RNLRRCUKFIYCEB-QHCPKHFHSA-N 427.884 4.008 0 1 IIAF COc1ccc(-c2nc3c(I)cnc(Cl)c3[nH]2)c(OC)c1C 587788294 WCQJFEMESXCHFQ-UHFFFAOYSA-N 429.645 4.209 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cccc4c3n(c2=O)CCC4)N1 587790181 IAJXNUJNROVKDM-YUNKPMOVSA-N 427.317 4.473 0 1 IIAF O=C(O)CCCC[C@]1(c2ccc(F)c(F)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962729835 JYKRBMTVVSANLF-WIYYLYMNSA-N 441.396 4.499 0 1 IIAF Cc1ccnc2c1CCN[C@@]21CC(=O)C[C@@H](c2ccc(Cl)cc2Cl)[C@@H]1n1cncn1 963072701 MZXPEERNASXBJZ-NYVOZVTQSA-N 442.350 4.017 0 1 IIAF COc1ccc2c(c1OC)[C@]1(C[C@@H](C)N[C@@H]3CCCC[C@H]31)N(C(=O)c1ccccc1N)CC2 963144378 RZYUMEOLDNQZQH-SGXHZLQQSA-N 449.595 4.120 0 1 IIAF O=C(O)C1=C[C@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2ccccc2O1 963819951 ZHVVEDUFHRWWFS-MHZLTWQESA-N 438.483 4.497 0 1 IIAF N=C1N[C@@]2(c3cc(NC(=O)c4ncc(Cl)cc4Cl)ccc3F)OCC[C@H]2CS1 1772622947 JSQMALFUWKNJFX-NIVTXAMTSA-N 441.315 4.240 0 1 IIAF COc1ccc(-c2ccc3[nH]cc(-c4nnco4)c(=NCCCn4ccnc4)c3c2)c(C)c1 1857580397 HMHTXEJFIVOEEV-UHFFFAOYSA-N 440.507 4.389 0 1 IIAF Cc1nc2ccc(Nc3cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)cc2s1 1911581642 QVXBJWIDBUXXFC-LJQANCHMSA-N 445.564 4.402 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H](O)CC3=CC[C@]2(C)[C@]2(O)CC[C@@H](C(C)=O)[C@]12C 2356314372 DWJXGFVABHFVJH-BKYDVXKGSA-N 430.585 4.118 0 1 IIAF CC(C)CCCCCCCCC[C@@]1(O)C=C[C@@H]2N(CCCCCNC(=N)N)CCCN21 2356849837 PYPSNQCVVFXSJL-ILBGXUMGSA-N 435.701 4.399 0 1 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccccc2C(F)(F)F)=N[C@H]1c1ccc(F)cc1 199422228 PPECEPSELXXNCU-IBGZPJMESA-N 435.421 4.424 0 3 IIAF COc1ccc(Sc2ccc(Sc3nnc[nH]3)nc2C(=O)Nc2nccs2)cc1 3987577 KRZPKMOKWVFLBI-UHFFFAOYSA-N 442.551 4.220 0 1 IIAF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](CC(=O)NCc3cccnc3)C[C@@H]12 13642575 SEFSTFXIUCRDPX-BUFXODKQSA-N 448.563 4.154 0 1 IIAF CC1(C)C=Cc2cc(-c3coc4cc5c(c(O)c4c3=O)C[C@@H](O)C(C)(C)O5)c(O)cc2O1 14825194 PMEVOTIFTLKYSQ-HXUWFJFHSA-N 436.460 4.130 0 1 IIAF biogenic O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(Br)cn2)C1 14973996 ODUPBJDLYZOJJA-GFCCVEGCSA-N 440.139 4.007 0 1 IIAF CC(C)(C[C@](O)(Cc1ccccc1O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 28524349 PZTMIXXVWUCYIR-HHHXNRCGSA-N 445.515 4.343 0 1 IIAF CC(C)(C)c1ccc([C@H]2CCO[P@@](=O)(COCCn3cnc4c(N)ncnc43)O2)cc1 28974275 QOKTYMJRBYTWTA-INZIPBBXSA-N 445.460 4.051 0 1 IIAF CC(C)C(=O)N[C@@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21 29038744 FQBBSOFRGNNFDV-HSZRJFAPSA-N 448.636 4.421 0 1 IIAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 88261162 SZVZDVDVQWZJRP-ZEQRLZLVSA-N 447.044 4.202 0 1 IIAF Cn1c(Nc2ccc(Oc3nccnc3N3CCC(CO)CC3)cc2)nc2ccccc21 95558463 INXUVXTYVWYKEQ-UHFFFAOYSA-N 430.512 4.108 0 1 IIAF CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2cc(O)ccc21 95617674 YCXJQQVRCVXLTP-CLFQVBOOSA-N 427.472 4.334 0 1 IIAF endogenous,world CCOC(=O)c1sc(-c2ccccn2)nc1N1CCC(NCc2ccc(F)cc2)CC1 103285866 OGJAWQGGOWFGKP-UHFFFAOYSA-N 440.544 4.280 0 1 IIAF Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccc(F)cc5)[nH]c4C)ccc3[nH]2)n1 115831974 LKRJFDDGBREMMM-UHFFFAOYSA-N 430.443 4.294 0 1 IIAF CC(C)[C@H]1c2cc3ccc(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1 214529267 HKNRVRUCDFTKQI-SFHVURJKSA-N 438.475 4.071 0 1 IIAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]2c2nc(-c3cccc(Cl)c3C)no2)c1 218099591 RLHMXBUVBZHSSE-IBGZPJMESA-N 434.887 4.175 0 1 IIAF CC1=CC[C@@H]2[C@](C)(CCC[C@@]2(C)COC(=O)CCC(=O)O)[C@@]12CC[C@](C)(CC(=O)O)O2 238783712 GQKJNAOUDILVKZ-KAVIJBJXSA-N 436.545 4.340 0 1 IIAF O=C1C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(CCc3ccc(Cl)cc3)c2N1 299868643 RZOAEXFRLBULOG-NRFANRHFSA-N 427.291 4.013 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299883743 RWVWKWOWCUAHSU-SLFFLAALSA-N 437.943 4.278 0 1 IIAF O=C(NCc1nc2c(Br)cnc(Cl)c2[nH]1)c1cccc(C(F)(F)F)c1 587110928 GUYYGXVNTYWNAS-UHFFFAOYSA-N 433.615 4.323 0 1 IIAF N[C@@H](Cc1ccc(I)cc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587184304 QPDYACVSQQXWHM-JTQLQIEISA-N 433.080 4.112 0 1 IIAF CC[C@@H](c1nc2c(Cl)cnc(Cl)c2[nH]1)n1cc(I)c(C)n1 587186445 WRHYGFCSRHTYDG-VIFPVBQESA-N 436.084 4.374 0 1 IIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517782 UZBFNTZDJCXCFW-DQEYMECFSA-N 443.540 4.090 0 1 IIAF CCN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587592021 GZSDQQJTOAEUGV-BVAGGSTKSA-N 430.504 4.237 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(c2ccc(Br)cc2)N1 587686192 ZTBIRZOPMWPEFG-XYZCENFISA-N 443.110 4.213 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/N(C)C)(c2ccc3c(c2)OCO3)N1 587739962 IWDCQSCOAGFMKG-CIYARBFFSA-N 433.321 4.170 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCCn3ccnc3)c2)N1 587754842 NGXSOXJQKPPYPH-LHSJRXKWSA-N 430.321 4.487 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C[C@H]3COC[C@@H](C2)N3Cc2ccccc2)N1 587769430 NNGSXXDKZXJQAK-ZCJQDURBSA-N 445.376 4.381 0 1 IIAF O=C(Nc1ccccc1)N1CCC(Nc2ccnc(O)c2-c2nc3ccccc3[nH]2)CC1 653720681 UZLAMTSSGMIZQS-UHFFFAOYSA-N 428.496 4.439 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccccc1)(c1cc3cc(C(=O)O)ccc3o1)NCC2 962924800 MCELECCJMICPCZ-HHHXNRCGSA-N 440.499 4.270 0 1 IIAF CCn1cc([C@]2(CC(=O)C(F)F)c3ccsc3CCN2Cc2cccnc2)c(C)n1 962994428 KKNPHXGHEWGWEO-QFIPXVFZSA-N 430.524 4.194 0 1 IIAF Cc1c[nH]nc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963013121 JIPNMFOHZQBCOF-GHTZIAJQSA-N 434.883 4.094 0 1 IIAF Cc1csc2c(=N[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)[nH]c(-c3c[nH]c4ncc(F)cc34)nc12 1857550236 OZJJOPIZJBKSAU-YHRPIOBOSA-N 449.511 4.181 0 1 IIAF CC(=CC(=O)O)CCC1=C(C)C[C@H](O)[C@@H]2[C@]1(C)CC[C@H](OC(=O)CC(C)C)[C@]2(C)CO 2356615288 CQTKWQDEZZEHSS-FZSWRXECSA-N 436.589 4.251 0 1 IIAF O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1 95894043 DDRRTYUMCKMLHF-VJBWXMMDSA-N 446.482 4.239 0 3 IIAF COc1c(C)cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl 3814688 GSEIVMGTTSORTO-UHFFFAOYSA-N 445.850 4.176 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4053524 UIJUDCIXBVRPOO-LSQMVHIFSA-N 430.504 4.027 0 1 IIAF CCN(CC)CCC[C@@H](C)n1c(-c2ccccc2)nc2c(N3CCOCC3)nc(C)nc21 8017327 JLLNQGPCINPOPD-LJQANCHMSA-N 436.604 4.321 0 1 IIAF COC(=O)c1ccc(NC[C@H](O)COc2ccccc2C(=O)CCc2ccccc2)cc1 13529354 VBNFKJNDCWHXKO-QFIPXVFZSA-N 433.504 4.141 0 1 IIAF CN1CCN(c2nc3ccccc3c(-c3ccccc3F)c2CCO[C@H]2CCCO2)CC1 13797107 YUCFOMOTFRZBEY-DEOSSOPVSA-N 435.543 4.488 0 1 IIAF CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26501211 CZHGSNWZXTVGFC-AXMSAKGUSA-N 436.589 4.069 0 1 IIAF COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3ccccc3OC)CC1)OC(C)(C)C2 27882043 KNNJCPUQROMMIJ-JOCHJYFZSA-N 440.584 4.317 0 1 IIAF NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2C=Cc2ccccc21 28705553 LBLTVGBYWSCNIJ-UHFFFAOYSA-N 449.643 4.497 0 1 IIAF CN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)c2ccc3c(c2)OCO3)[C@@H]1CO 95877831 IFECSGOFXIPRIE-CHZKFRDHSA-N 442.515 4.096 0 1 IIAF CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2-c2cn[nH]c2)C(=O)O)=N1 95921047 ASNJXTHXWLJRAC-SFHVURJKSA-N 428.945 4.158 0 1 IIAF in-vitro NC(=O)c1cccc2c(NCc3cccc(Nc4cc(C(F)(F)F)ccn4)c3)ncnc12 114342897 ZRUPMAVIQIYFBJ-UHFFFAOYSA-N 438.413 4.498 0 1 IIAF CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 118924709 DOMPIYLJQFTRGI-JQBQTDRHSA-N 436.677 4.381 0 1 IIAF CC(C)(O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 168996461 XOOONTVCSUXSOA-TYKWCNGQSA-N 428.617 4.027 0 1 IIAF CN(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)cc1 169311666 ULHIJDNNDKIXLB-UHFFFAOYSA-N 443.956 4.483 0 1 IIAF CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(OC(F)F)cc2)CC3)n1 169702317 LDLJWKVRPLQFLD-UHFFFAOYSA-N 437.454 4.204 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](N(C(=O)c2ccc(-c3cnco3)cc2)C2CC2)[C@@H](F)C1 223651979 AFHFFFFBCSAHRO-OALUTQOASA-N 429.492 4.294 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cc(F)cc(F)c1 261117237 IZGIMKZWTQQPJW-IBGZPJMESA-N 426.419 4.290 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 299884451 TVHZONBQYFRHNB-CCMJGWDWSA-N 438.330 4.291 0 1 IIAF CSc1sc(-c2nc3ccc(C(=N)N)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919763 GQSSGCJEWYCVIM-UHFFFAOYSA-N 428.992 4.133 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2c(F)cnc(Br)c2[nH]1 587113716 SSBOARJSVQIUSH-INIZCTEOSA-N 445.214 4.278 0 1 IIAF N[C@@H](Cc1ccc(I)cc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587183625 FPERJMCDUICNFY-JTQLQIEISA-N 433.080 4.112 0 1 IIAF Cc1c(Br)cc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1C 587201608 ACOBZQROLQUDQY-INIZCTEOSA-N 446.301 4.384 0 1 IIAF COC(=O)[C@@]1(c2cn(C)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343502 UCBDPECYIFAMCC-BVAGGSTKSA-N 445.446 4.450 0 1 IIAF C[C@]1(c2cccc(N3CCNC3=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344826 NWQDRCDTKVRTBA-RCZVLFRGSA-N 432.451 4.335 0 1 IIAF O=C1c2ccc(O)cc2O[C@](c2cc3ccccc3s2)(C(O)O)[C@H]1c1ccc(F)cc1 587374829 QOIBMOBPZPONMB-URXFXBBRSA-N 436.460 4.311 0 1 IIAF COC1CCC2(CC1)NC(=O)[C@H](c1cc(C)ccc1C)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587401018 PKFXUDOPBAGQOS-MLDRXQBCSA-N 448.563 4.139 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(C23CC4CC(CC(C4)C2)C3)CC(=O)c2cc(C)cc(N)c2O1 587401251 VBGIXNIXRAAGNN-BPXUMWRKSA-N 425.525 4.020 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1OCC1(C)COC1)[C@@H](C2)C3=O 587417453 KQSZLLSABWAAIY-HRAATJIYSA-N 445.309 4.362 0 1 IIAF COc1cc(Br)cnc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547779 RSNPLYCBPDRWBZ-OXJNMPFZSA-N 428.238 4.261 0 1 IIAF COc1cc(C)ccc1OCc1nc2c(I)cnc(Cl)c2[nH]1 587563692 HHXFRMNDJZNOJF-UHFFFAOYSA-N 429.645 4.112 0 1 IIAF Cn1cc(C(=O)Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cn1 587582585 QATKHOMJDKVDHY-URXFXBBRSA-N 442.427 4.048 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(Cl)nn3)CC2)N1 587708533 YSLMRMUZEMMBFV-NSHDSACASA-N 425.733 4.062 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(OC(F)(F)F)cccc12 587724072 ZEXGTDBMFZCWKF-CQLKUDPESA-N 445.210 4.217 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CC(=O)O)nc2-c2ccccc2)N1 587763563 KEQGKGBGDHPYNZ-XUSGNXJCSA-N 444.304 4.160 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2CN(Cc3ccccc3)CCO2)N1 587766995 IBBFPMNLJCWRNS-RTOPAQNCSA-N 433.365 4.239 0 1 IIAF Cc1ccccc1[C@@]1(/C=C2\NC(=O)CS2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587859440 WTVARVTVSGOISK-BEENMFNFSA-N 447.373 4.379 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CCc2nnc(CC)n2C1 587866598 NSWJWCFNGZKPGS-AWEZNQCLSA-N 433.434 4.024 0 1 IIAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@@]12NCCc1ccc(O)cc12 963353350 QYWXJUWVPZCYCJ-UDZXTKBFSA-N 427.500 4.080 0 1 IIAF C[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)Cc3ccc(F)cc3)c2cn1)c1ccccc1 1772633266 NMOSGCFGIKVKEQ-CQSZACIVSA-N 432.459 4.161 0 1 IIAF O=C(Cc1ccccc1)N1N=C(c2ccccc2OC(F)(F)F)C[C@]1(O)C(F)(F)F 1857637054 XHZKFRMDRUSRSC-KRWDZBQOSA-N 432.320 4.015 0 1 IIAF Cc1cc(C)cc(Cn2c3ccc(NC(=O)NCCc4cccs4)cc3c(=O)n2C)c1 61925718 WMEGQAMWRZNDGA-UHFFFAOYSA-N 434.565 4.431 0 3 IIAF COc1ccccc1[C@H](NC(=O)C1CCN(CCOc2ccccc2)CC1)c1ccccn1 61928666 IVWUECOXQHJUBD-SANMLTNESA-N 445.563 4.087 0 3 IIAF COc1cc(-n2c(C)nc3cc(C(=O)N4C[C@H](C)C[C@@H](C)C4)ccc32)cc(OC)c1OC 201461029 QJFVMSLGWGFUFI-HZPDHXFCSA-N 437.540 4.478 0 3 IIAF Nc1ccccc1CNC(=O)c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 789113 HZRZVZFSBYOOKE-ZJSXRUAMSA-N 449.595 4.494 0 1 IIAF COc1ccccc1CNC(=O)[C@H]1C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]2N1C 12509376 VZPCDWSJPBHUQK-CFSSXQINSA-N 445.350 4.043 0 1 IIAF Cc1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c(C)n1-c1ccccc1 13824753 QKLXBIHSGMPUQS-FGZHOGPDSA-N 425.500 4.419 0 1 IIAF in-vitro COc1ccc(CN2CCN([C@H](c3ccccc3OC)[C@H](O)c3ccccc3)CC2)cc1 39238995 LEMLVVIAHJNKGQ-KAYWLYCHSA-N 432.564 4.296 0 1 IIAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2nc(O)ccc2n1-c1ccccc1 72181540 YXDFOVVCPQCZQF-UHFFFAOYSA-N 446.482 4.016 0 1 IIAF O=C(O)c1cc(-c2ccc(/C=C3\CC(=O)N(CCc4ccccc4)C3=O)[nH]2)ccc1Cl 73137870 MZTJLVOQYAWECL-SFQUDFHCSA-N 434.879 4.418 0 1 IIAF COc1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2C[C@H]2CCCO2)cc1 82185386 GSTZISHPUCVCGZ-HXUWFJFHSA-N 433.487 4.432 0 1 IIAF O=C1CCCN1CCCn1c(-c2cccnc2)nc2c(NC3CCCCCC3)ncnc21 82190629 BZRHTEVQLKECPE-UHFFFAOYSA-N 433.560 4.036 0 1 IIAF COc1cc(NCCCCCCN2CCN(CCCN(C)C)CC2)c2nccc(C)c2c1 84462454 WNAZRPMXGZGTOV-UHFFFAOYSA-N 441.664 4.093 0 1 IIAF CC(C)c1ccc(S(=O)(=O)n2cc(Cl)c3c(CN4CCN(C)CC4)cccc32)cc1 95558192 YCQPCOHBAJUJHC-UHFFFAOYSA-N 446.016 4.403 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3ccc(Cl)cc3)C2)n1C 101329035 JASDXILVHIDXCQ-IIBYNOLFSA-N 429.977 4.188 0 1 IIAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2(C(F)(F)F)CC2)c1 114345129 PAPOXMYYOLMACK-LBPRGKRZSA-N 443.429 4.183 0 1 IIAF O=C(c1cc(Cl)ccc1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1 144342302 GAECINZEPDGINQ-UHFFFAOYSA-N 425.895 4.491 0 1 IIAF CN(C)c1nc([C@@H]2CC[C@H]2c2nc3c(cnn3C3CCC(F)(F)CC3)c(=O)[nH]2)cs1 145057597 ICJMGUDIHNRWGT-CHWSQXEVSA-N 434.516 4.054 0 1 IIAF COC(=O)Cn1cc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cc2)cn1 146805146 GSRMOWVCEFQESC-UHFFFAOYSA-N 433.917 4.410 0 1 IIAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CN(C(=O)C5CC(O)C5)C[C@@H]4C3)cc12 226063646 IHAAVQUGRHJGAJ-VIHIWDAPSA-N 447.510 4.010 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C(C[C@H]4CCCN4)=C(F)F)[nH]c3c2)cc1 587087187 BQPPGJMYWDGHEN-CQSZACIVSA-N 448.495 4.122 0 1 IIAF Cc1cccc2c1OC(C(=O)O)=C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360731 WEOXXJZRQXPAAL-OFVILXPXSA-N 432.403 4.455 0 1 IIAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587598556 BOCIRWMCIRNJHM-WJGUHTKASA-N 434.444 4.369 0 1 IIAF CCC(=O)Nc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587657339 YODDOQBKJVDFGD-UHFFFAOYSA-N 433.414 4.379 0 1 IIAF COc1ccc(Br)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587677200 HILKTRQZUYTLDA-VXJOIVPMSA-N 430.115 4.378 0 1 IIAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587721873 QXTRCLZCQXSNLW-SAKCJYPMSA-N 436.268 4.066 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\C(=O)O)(c2ccc(F)c(F)c2)N1 587725309 PDCCMNRSRDQESP-NHZVJPODSA-N 426.232 4.285 0 1 IIAF COc1ccccc1CNC(=O)C[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962698825 CRMPOYNRRBHSIP-MHECFPHRSA-N 428.573 4.120 0 1 IIAF O=C(O)CCCC[C@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962729828 JYKRBMTVVSANLF-GHTZIAJQSA-N 441.396 4.499 0 1 IIAF Cc1cc(Cc2ccccc2F)c(=O)n([C@H](C)C(=O)Nc2ccc(Br)cc2)n1 1857548830 HLGKNGYSHVZTDH-CQSZACIVSA-N 444.304 4.244 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@H]2[C@@H]1O 2356311097 KUVFALQBGWWIHO-VDWIWZRESA-N 446.607 4.252 0 1 IIAF O=C1N=C(O)[C@H]([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)N1C1CCCCC1 9358867 WUMJAXWFCYBWEP-LEWJYISDSA-N 431.492 4.251 0 3 IIAF COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@@H]1c1ccc(F)cc1 95601945 QNAYAPDCGCYMEK-GOSISDBHSA-N 449.345 4.467 0 3 IIAF NC(=O)c1ccc(-n2c3c(c4cc(F)ccc42)C(=O)CCC3)cc1NCc1cccnc1 29047332 GIAZPYONAPSSBC-UHFFFAOYSA-N 428.467 4.395 0 1 IIAF O=C(c1ccccc1)N1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@H]2[C@H]1c1ccccc1 29306609 SCHRIFNYOTXTFU-BHWJUVNXSA-N 442.540 4.368 0 1 IIAF O=C(Nc1cc(Br)ccc1C(=O)NCc1cccc(O)c1)c1ccccc1 36376360 ZCRDIWMPQPYZAC-UHFFFAOYSA-N 425.282 4.337 0 1 IIAF COc1ccc(OCCCN(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC 40943346 MAWKKMVAIDROIA-UHFFFAOYSA-N 448.563 4.291 0 1 IIAF COc1cc(Br)cc(C(=O)NCCCCN(C)CCc2ccccc2)c1OC 66066178 QVIFOKZGFUAKHS-UHFFFAOYSA-N 449.389 4.151 0 1 IIAF C[C@H](NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1)c1ccc(F)cc1 82191794 PNQFGZVFBLXLRQ-BULFRSBZSA-N 436.483 4.096 0 1 IIAF CCO[C@@H](c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1cccn1CCOC 84614610 CZIYSWLPBFIIQQ-QHCPKHFHSA-N 428.554 4.086 0 1 IIAF O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)CCCC2 101028427 FYKFZVAIPUONEV-ZRZAMGCNSA-N 443.499 4.061 0 1 IIAF N#Cc1cc(COc2ccc3[nH]c4c(c3c2)CCN[C@@H]4CC(=O)O)cc(OC(F)(F)F)c1 114900630 ZWUOIYPLNUGIQK-LJQANCHMSA-N 445.397 4.179 0 1 IIAF O=C(c1ccccc1-n1cccc1)N1C[C@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1 116821801 NEQSWLJKOUNMBW-VXKWHMMOSA-N 435.531 4.143 0 1 IIAF CNc1nc(NCc2ccc(NC(=O)COCc3ccccc3)cc2)c2ccccc2n1 141958587 ZQUXKUOHGYUDEN-UHFFFAOYSA-N 427.508 4.439 0 1 IIAF COc1ccc(CCNC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)c(OC)c1 167156809 BCBYALNEOVROTN-UHFFFAOYSA-N 445.519 4.224 0 1 IIAF O=C1C=CC(=O)N1c1ccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)cc1 169346334 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CC(=O)Nc1ccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587567819 AELBGRVBNSOTOE-VFGXXOSMSA-N 444.487 4.283 0 1 IIAF O=C(O)c1cc([C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587570395 KMQVXBXHQUHTCO-SQJMNOBHSA-N 445.402 4.463 0 1 IIAF COc1ccccc1-n1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587578808 BDDPLWBFTQSLKJ-DHLKQENFSA-N 428.444 4.464 0 1 IIAF CCOc1ccc(C(=O)[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC 587598393 UKPNPZAPHDFSQG-PXDATVDWSA-N 434.444 4.403 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601353 SGDABNCXBWWLGP-RCZVLFRGSA-N 434.444 4.211 0 1 IIAF CCOC(=O)c1c(-c2cc(Br)ccc2F)[nH]c2ccc(S(C)(=O)=O)cc12 587649430 JMBKHDNQFMILTE-UHFFFAOYSA-N 440.290 4.317 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(C(F)(F)F)ccc12 587716419 VKSROESVQZZQFY-CQLKUDPESA-N 429.211 4.337 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CC2(F)F)N1 587722938 UPXKAGFNZDZFNG-DYZYQPBXSA-N 435.284 4.204 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587777008 YJEWDVFHLHBXPG-KSSIEVFVSA-N 425.342 4.205 0 1 IIAF COC(=O)c1ccc(-n2c(O)cc(-c3ccccc3Cl)c2O)c(O[C@@H]2CCOC2)c1 587924475 AAIHYYKLHXWYQE-CQSZACIVSA-N 429.856 4.163 0 1 IIAF CC(C)(C)OC(=O)N(CC[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21)C(=O)OC(C)(C)C 962903288 UJCXFWBROUQCRT-CVEARBPZSA-N 438.496 4.028 0 1 IIAF CN(C)C(=O)Oc1ccccc1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178180 KLJDFBXPXPNURI-DOTOQJQBSA-N 442.821 4.108 0 1 IIAF COc1ccc2c(c1)OC(=O)[C@H](c1ccccc1)[C@@]21NCCc2c(OC)ccc(Cl)c21 963258672 PYCRZBBUSYYARH-DHLKQENFSA-N 435.907 4.449 0 1 IIAF C=CC(=O)Nc1ccc2c(c1)[nH]c1c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn12 1772585824 ZIKIGYXHKWPTMD-UHFFFAOYSA-N 437.459 4.498 0 1 IIAF CC(C)(C)c1cc(COc2ccc(-n3cc(C(=O)NCCN)nn3)cc2)cc(C(C)(C)C)c1 1772602696 TXPNUWYYFLZQIS-UHFFFAOYSA-N 449.599 4.130 0 1 IIAF CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccc(C)cc3)c(=O)c2c1 1857648526 RCCZHOOFHQOKDI-UKTHLTGXSA-N 448.519 4.252 0 1 IIAF COc1ccc(OC)c(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(N)c2)c1 1911580548 SZEYWAVQUXZSHI-UHFFFAOYSA-N 427.545 4.006 0 1 IIAF CCCCC(=O)O[C@@H]1CC[C@]2(C)C(CCC(C)=CC(=O)O)=C(C)C[C@H](O)[C@@H]2[C@]1(C)CO 2356313415 YLWPZAKRNPPIAM-KAHHJCNOSA-N 436.589 4.396 0 1 IIAF CO[C@@H]1O[C@@H]2c3c(cnc(C(=O)CO)c31)C[C@H](O)[C@@H]1C3=C(C(C)C)CC[C@]3(C)CC[C@]21C 2356334424 GOSSDHHYVCWSCT-KBEZWHOISA-N 441.568 4.059 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@H](C)[C@@H]2[C@H]1O 2356738563 LRILPBQFUXAUAE-BAGDFANOSA-N 428.617 4.113 0 1 IIAF CN1c2ccccc2C(C)(C)[C@]12CC(c1ccc(S(=O)(=O)N3CCCCC3)cc1)=NO2 8685596 UWWPDVSQXQIDCJ-XMMPIXPASA-N 439.581 4.110 0 3 IIAF aggregator O=C(NCc1ccccc1)C1=C[C@@H](c2ccccc2)C[C@@H](OCc2ccc(CO)cc2)O1 13118586 UANLHJUTEFBHSS-RSXGOPAZSA-N 429.516 4.426 0 3 IIAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 9776176 BBEZFGQDGSODMT-LOSJGSFVSA-N 448.563 4.167 0 1 IIAF CC(C)C(=O)N(CCCCC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682575 NDNKXURNKBOZAI-UHFFFAOYSA-N 429.357 4.243 0 1 IIAF CCC(=O)OC[C@H]1Cc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 13825458 GKNIMDOWHHFBHQ-CQSZACIVSA-N 430.522 4.054 0 1 IIAF COc1ccc([C@H]2Sc3cccc(Cl)c3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27736143 CSLXDFVDKIVIGJ-NHCUHLMSSA-N 448.972 4.022 0 1 IIAF COc1ccc(CNc2ncccc2-c2n[nH]c(Nc3ccc4c(c3)OCCO4)n2)cc1 28529755 YBFBAVIZQLJLOB-UHFFFAOYSA-N 430.468 4.002 0 1 IIAF CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1 64409153 HEBANQBIQGOEIX-UHFFFAOYSA-N 431.469 4.235 0 1 IIAF O=C(c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1F)N1CCCCC1 82152538 HMDNNSJUCRGEKG-UHFFFAOYSA-N 434.471 4.250 0 1 IIAF CCCOc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1 115656584 MFMJSQNVBXHQGX-AREMUKBSSA-N 430.479 4.427 0 1 IIAF CCCCCC(=O)[C@H]1C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169359693 XUZNUPFOSOGPKT-UYYRHKNHSA-N 437.580 4.089 0 1 IIAF COc1ccc(Oc2nc(NCC(C)(C)CO)nc(N3CCC[C@H]4CCCC[C@H]43)n2)cc1 299881465 OBEURTLAHIIPNK-YLJYHZDGSA-N 441.576 4.262 0 1 IIAF CCN(C)C(=O)[C@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 473245138 WAMXYEUINZYASC-VLZNGSAZSA-N 426.601 4.118 0 1 IIAF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc([C@@H](O)C3CCOCC3)[nH]c12 586912618 DUXGFLMAYHHRNO-SFHVURJKSA-N 437.393 4.433 0 1 IIAF O=c1c(-c2nc3c(Cl)ncc(F)c3[nH]2)cc(Br)cn1Cc1ccccc1 587006142 IMESMGHPUYWPBK-UHFFFAOYSA-N 433.668 4.390 0 1 IIAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2cc(I)ccc2[nH]1 587038821 MOHQHPPYFXHSQJ-UHFFFAOYSA-N 443.270 4.033 0 1 IIAF CN(C)CCOc1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1 587184188 POGMRRWYZNHABO-TWGQIWQCSA-N 433.293 4.278 0 1 IIAF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587247819 UQVJXDIFRINRMB-UHFFFAOYSA-N 436.537 4.228 0 1 IIAF N[C@H](Cc1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)C(=O)O 587508897 GBEGKVZEGRGOGM-UFHPHHKVSA-N 441.527 4.429 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCCn3ccnc3)c2)N1 587751843 BDRRNZKOKPQWLD-QKKBWIMNSA-N 430.321 4.487 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3c2cnn3-c2ccccn2)N1 587756378 DGQABTWLNDFGLR-ZSEKCTLFSA-N 427.321 4.283 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2CN(Cc3ccccc3)CCO2)N1 587766991 IBBFPMNLJCWRNS-KBJGYGKASA-N 433.365 4.239 0 1 IIAF CCOC(=O)C[C@]1(c2n[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587791192 FUJWASQCKIEWHI-GTJPDFRWSA-N 446.320 4.196 0 1 IIAF COC[C@@]1(CCCNC(=O)OC(C)(C)C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962697816 BGEXCAJTMJGNLC-HXOBKFHXSA-N 438.609 4.336 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C2CC2)([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 962957284 SYIZCYHFKFXDBV-FTGWLVSGSA-N 425.573 4.333 0 1 IIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccn(CC3CC3)n2)N1C(=O)c1ccccc1 963449097 POLKDGTZFWGGBH-UPVQGACJSA-N 440.503 4.016 0 1 IIAF COc1ccc(-c2ccc3[nH]cc(-c4nnco4)c(=NCCCn4ccnc4)c3c2)cc1 1772768807 FXLATWFKCKZBKI-UHFFFAOYSA-N 426.480 4.081 0 1 IIAF CN(C)c1cccc(NC(=O)CC(=O)Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)c1 1857615031 JPQFSCRLUGAVFO-ZRDIBKRKSA-N 440.507 4.162 0 1 IIAF CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(C)c2)s1 1911583002 HXSQQWUVRASUGA-UHFFFAOYSA-N 436.566 4.387 0 1 IIAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@@H]1O 2356428556 PLOMOPYTWRTKLB-YGQNSOCVSA-N 446.625 4.157 0 1 IIAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@@H](NC(=O)CC(C)(C)C)[C@@H]2c2cccs2)cc1 2356449751 WYAGPHRQJNAVEB-HFMPRLQTSA-N 444.597 4.016 0 1 IIAF O=C(CC[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)NCc1ccc(F)c(F)c1 13594122 GETVXSKGUFBOGE-MRXNPFEDSA-N 425.479 4.395 0 3 IIAF CCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(F)c(Cl)c4)c(C)c23)CC1 2931451 LETBHBDDJBDFRC-UHFFFAOYSA-N 433.940 4.186 0 1 IIAF O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 9371718 ZEMCMVIOUQAELG-QXUMQBBKSA-N 437.293 4.013 0 1 IIAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)C)cc4)CC3)c2cc1OC 13474778 CDPYJPHBGSGNJS-UHFFFAOYSA-N 435.528 4.125 0 1 IIAF CC(=O)SC[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)[C@H](C)c1ccc(F)c(F)c1 26023808 IROUSIVZCFBXKC-VCBZYWHSSA-N 449.519 4.212 0 1 IIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C1=CC=CN(C(=O)OC(C)(C)C)C1 27721621 HUBVHVOFEUCITD-WENBPLFZSA-N 432.517 4.411 0 1 IIAF COc1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)ccc1C(=O)NCCCN(C)C 28368183 WIEFQWDXBWURTN-UHFFFAOYSA-N 447.535 4.421 0 1 IIAF CC(=O)OC[C@@]12CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]3C(=CC[C@H]21)CO[C@H]3O 40575529 JEKWLYYGSPKXIZ-OMEJJKHXSA-N 446.628 4.461 0 1 IIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2cc(Br)ccc2[nH]1 49125638 RHBUIGDPIHBOAS-UHFFFAOYSA-N 447.329 4.291 0 1 IIAF CC(=O)Oc1ccc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc1 66264037 FDIVLWFBHKMCAC-FLVSMNSFSA-N 434.444 4.057 0 1 IIAF Cc1cc(S(C)(=O)=O)ccc1-c1nncc2nc(Nc3ccc(F)cc3F)ccc12 68204809 BHKMJHZFYNFIPK-UHFFFAOYSA-N 426.448 4.426 0 1 IIAF COc1ccc(Oc2nc(NCCCCCO)nc(N(CC(C)C)CC(C)C)n2)cc1 82067113 FUPGBZSTIVJWSA-UHFFFAOYSA-N 431.581 4.365 0 1 IIAF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Cl)cc2Cl)[nH]1)C(C)C 95602478 LHVRISIBNRKJFR-IRXDYDNUSA-N 439.343 4.428 0 1 IIAF Cn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccc(F)cc2)c1-c1cccnc1 96915288 JMSHAYPIVXNGDO-UHFFFAOYSA-N 425.460 4.401 0 1 IIAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(Cl)c(Cl)c3)cc2N1 117134962 HEBSEJYDCRBKHO-JOCHJYFZSA-N 441.270 4.178 0 1 IIAF c1csc(Cn2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)cc32)c1 169706731 SDRUQGPFTWNIMT-UHFFFAOYSA-N 441.564 4.243 0 1 IIAF CC[C@H](C)NC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1 252033559 ZTSLQEXDPNWZOK-CUJSYCCXSA-N 442.581 4.251 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@H](C)CN(C)C 299876136 FCXJLVLVCUXZGD-JEWAVWJGSA-N 447.938 4.036 0 1 IIAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(F)c(Br)c3[nH]2)c1 586930555 LTUFADDEFHTREX-UHFFFAOYSA-N 426.311 4.162 0 1 IIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(Cl)cnc3[nH]2)ccc1Cl 586962966 CYMWYWLWQMPCKU-UHFFFAOYSA-N 433.324 4.396 0 1 IIAF COC(=O)c1ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2n1 586999706 FRHNZHNQBMGRAA-UHFFFAOYSA-N 438.285 4.181 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3c(S)nc(S)nc3[nH]2)C[C@@H]2CCCC[C@H]21 587026529 LLABPCHSRXKVKA-XQQFMLRXSA-N 431.612 4.067 0 1 IIAF CCOC(=O)c1ccc2nc([C@H]3CSCN3C(=O)c3ccc(OCC)cc3)[nH]c2c1 587041502 WCIFIULDDPUZNV-LJQANCHMSA-N 425.510 4.026 0 1 IIAF CCOC(=O)C(=O)C[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349915 QUASUIDWOWWDBQ-RDPSFJRHSA-N 428.456 4.197 0 1 IIAF COc1cc2c3c(c1)O[C@](CC1C(=O)CC(C)(C)CC1=O)(c1ccc(F)cc1)[C@@H](C2)C3=O 587429068 RZYHYUDONODZPI-AFMDSPMNSA-N 436.479 4.442 0 1 IIAF Cn1ccnc1COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587577320 NBJFYZREVDIJEA-RCZVLFRGSA-N 428.444 4.408 0 1 IIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC(C)=O 587597672 ZOOXFXCRFRWNGO-OFNKIYASSA-N 436.416 4.038 0 1 IIAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3cccc(OC(F)F)c3)c2c1 587649569 QGZWDLDSTFTWQO-UHFFFAOYSA-N 433.354 4.423 0 1 IIAF COc1ccc(Br)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587678615 KMPNLLCLTVWZHD-ZKANADHPSA-N 430.115 4.378 0 1 IIAF COC(=O)C[C@]1(C(F)(F)F)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961747079 FQTHBLVLZOZYIC-HXUWFJFHSA-N 428.451 4.159 0 1 IIAF COc1ccc(C[C@H](C)[C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963150703 SAATWXTUBMTEJM-MORSLUCNSA-N 432.542 4.318 0 1 IIAF CC(C)c1ccc([C@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963240274 YTDDITJXEFTKOD-OZXSUGGESA-N 432.520 4.456 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C 2356632600 PIEMWXYQJOKFCW-FCHUYYIVSA-N 426.465 4.393 0 1 IIAF Cc1cc(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)n[nH]1 12305685 FNTZRKXPQCHMFJ-UHFFFAOYSA-N 428.968 4.058 0 3 IIAF COCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc(Br)ccc1F 2480893 DGKKVJVNCXFVHS-UHFFFAOYSA-N 449.276 4.295 0 1 IIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)c1 4052196 IYYFXVKOOGOLFF-UKILVPOCSA-N 430.504 4.155 0 1 IIAF CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@@H](C)C(=O)NC(C)(C)C 13581717 GAMDOWNFBBHFCG-IBGZPJMESA-N 426.605 4.159 0 1 IIAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NCC3CCCCC3)c2=O)cc1 25235521 JMVBCHHPEQAUCP-CTNGQTDRSA-N 435.568 4.109 0 1 IIAF biogenic COc1cc2oc(=O)c3c(c2cc1OC)CCN(CCN1C(C)(C)CCCC1(C)C)C3 27745391 YSFBKDIJQZDTKA-UHFFFAOYSA-N 428.573 4.211 0 1 IIAF OC1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1 34631108 LNKQLDXMYFJALH-UHFFFAOYSA-N 446.526 4.452 0 1 IIAF C[C@@H](C(N)=O)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2c1=O 43075034 VAGQFUYFCXXJAL-ZBNOLQPOSA-N 441.959 4.246 0 1 IIAF C[C@H](CC(=O)N(C)C)CC(=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 45337898 IZXYJNVWSOPVJL-CLOONOSVSA-N 442.003 4.078 0 1 IIAF CN(C)C(=O)NCCCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12 49125906 KEFWRLINBWLZQM-DEOSSOPVSA-N 431.584 4.343 0 1 IIAF CC(C)=CCc1c(O)ccc(-c2coc3cc4c(c(O)c3c2=O)C[C@@H](C(C)(C)O)O4)c1O 59728892 BBJBSCHGUMCQQR-FQEVSTJZSA-N 438.476 4.160 0 1 IIAF biogenic Cc1ccccc1C(=O)N1[C@H](C(C)C)COc2cc(Br)ccc2S1(=O)=O 72136484 WXNTZTCOUDKPMT-INIZCTEOSA-N 438.343 4.006 0 1 IIAF CCCCCc1c(O)c(OC)c(OCCCO)c2c(=O)cc(-c3ccc(O)cc3)oc12 85633011 SZPCONGMPAANCZ-UHFFFAOYSA-N 428.481 4.374 0 1 IIAF biogenic,in-vitro COc1cccc(CN2CCCCN3[C@H](C2)[C@@H](c2ccc(-c4cccnc4)cc2)[C@@H]3CO)c1 95877274 KHWAIWRVNCDSPP-OZNIXHKMSA-N 443.591 4.182 0 1 IIAF CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c1C 103192291 XEVUHXDAPSNTNH-AQTBWJFISA-N 429.948 4.301 0 1 IIAF CCOC(=O)CSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2s1 103203796 RZIUVNOTZFOSPB-UHFFFAOYSA-N 436.942 4.349 0 1 IIAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3cc(C)n[nH]3)cc2F)CC1 103226316 RCCMWTZGQGINTI-VWLOTQADSA-N 449.574 4.256 0 1 IIAF COC1CCC2(CC1)Cc1ccc(CCC(C)C)cc1[C@]21N=C(N)N(CC(F)F)C1=O 169700430 AQPOMRPIMCWGED-FXLJNVFASA-N 433.543 4.024 0 1 IIAF CCOC(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 587240007 PTCIGKPNQVXTFT-VLVQHTJOSA-N 443.544 4.295 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352311 WWRFBYUYHIPGCK-ZEQKJWHPSA-N 448.446 4.308 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(N(C)C)[nH]c4cc(Br)ccc14)[C@@H](C2)C3=O 587419044 RNMULIBKIQLMKW-XOBRGWDASA-N 427.298 4.494 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccn(S(=O)(=O)c3ccccc3)c1)CC2=O 587488173 PHKSZWXJDTZTOW-QHCPKHFHSA-N 425.506 4.264 0 1 IIAF CC(C)(C)OC(=O)N1C(=O)C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1(C)C 587584563 YLIQHXBYUNDDKP-HOYKHHGWSA-N 439.464 4.039 0 1 IIAF O=C(c1ccc(C(F)(F)F)nc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655705 ORUTWRNQJGJANI-UHFFFAOYSA-N 431.320 4.444 0 1 IIAF COc1cccc(-c2ccnc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n2)c1 587868950 XSAGBWNTMULIBI-UHFFFAOYSA-N 427.386 4.427 0 1 IIAF FC(F)(F)c1cccc2c1[C@@](c1ccccn1)(C1CCOCC1)NCC21CCOCC1 962948516 AJJZKALFYVZDKI-QHCPKHFHSA-N 432.486 4.422 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H]1[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963697 ZZODUIPMANDMHH-ROUUACIJSA-N 426.479 4.407 0 1 IIAF CC(C)(C)OC(=O)Nc1cccc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)n1 963001608 ZLVFAZMDXCVRQV-SUMWQHHRSA-N 439.846 4.049 0 1 IIAF CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)C1CCCCC1 2356321519 WANDESKVBBCUPT-BWKNWUBXSA-N 442.508 4.143 0 1 IIAF C[C@@H](C=C[C@@H](C)[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@H](O)CC[C@]21C 2356551265 XKZGVUXZVXHEQV-DHMBEZNRSA-N 448.644 4.107 0 1 IIAF COc1ccc(-c2cc(NC=O)c3ncc(-c4ccc(OC)c(OC)c4)n3c2)c(OC)c1 61895820 BVVGNRZFECOTBX-UHFFFAOYSA-N 433.464 4.271 0 3 IIAF CCCn1cc2c(nc(NC(=O)Nc3ccccc3Cl)n3nc(-c4ccco4)nc23)n1 13472357 WROAGIKDBNSCJU-UHFFFAOYSA-N 436.863 4.441 0 1 IIAF OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cccc(Cl)c3)CC2)CC1 22926644 WNSHNKGYGXWUEW-UHFFFAOYSA-N 428.960 4.017 0 1 IIAF Cc1oc(C2CCCCC2)nc1[C@@H](O)COc1ccc(C[C@H]2SC(=O)NC2=O)cc1 26579541 APWPVUKRIZNNBC-ZWKOTPCHSA-N 430.526 4.037 0 1 IIAF O=C(Cc1ccccc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27408557 FRWLIKCCPAPJPP-AREMUKBSSA-N 431.967 4.310 0 1 IIAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1 40874109 BZVQHTBVWLIZLY-UHFFFAOYSA-N 447.428 4.345 0 1 IIAF O=C(O)c1cc(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)c2ccccn2c1=O 66080314 BLDFXDAUDJBIOE-UHFFFAOYSA-N 430.426 4.396 0 1 IIAF COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CCN(CCc2ccccc2)CC1 72139759 GNWNBPWFOLWNDI-UHFFFAOYSA-N 449.378 4.221 0 1 IIAF C[C@@H]1Cn2c(c(NCC3CCCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207183 VBNQNAVPHIGUKQ-CYBMUJFWSA-N 437.371 4.171 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(F)cc1)[C@@H](NCC)CC2 88260947 PSEURHOOYNKARX-DQEYMECFSA-N 446.632 4.338 0 1 IIAF O=C(Nc1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95875675 UBLQUSVAZIDIFU-ZNZIZOMTSA-N 442.563 4.205 0 1 IIAF O=C(c1cccc(F)c1Cl)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1 144115131 GHBHGMAHPUBHOK-UHFFFAOYSA-N 425.895 4.491 0 1 IIAF Cc1ccc(C(=O)NC2CCCCC2)cc1Nc1ncnc2cnc(N3CC[C@@H](F)C3)nc12 148192815 SWDBAQOSOQOMRZ-QGZVFWFLSA-N 449.534 4.083 0 1 IIAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)nn2)C[C@H](C)N1 169706757 WTYQQWZPWDYEMU-IRXDYDNUSA-N 442.571 4.420 0 1 IIAF Cc1ncc([C@@H](CNC(=O)c2ccc(Cl)cc2Cl)N2CCC(Cl)CC2)cn1 207649465 CUUNVYRBMPOVNR-GOSISDBHSA-N 427.763 4.266 0 1 IIAF COc1cc(C[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2COC(=O)CC(C)C)ccc1O 207885156 VOGRFGIBINTSKJ-HHJKRLRDSA-N 444.524 4.251 0 1 IIAF C[C@@H](CO)C1=C2[C@@H]3C[C@H](O)C(COC(=O)c4ccccc4)=C[C@@H](O)[C@@]3(C)CC[C@]2(C)CC1 238754160 QZEMMWXYJUKIBS-FGMOSRPJSA-N 440.580 4.037 0 1 IIAF O=S(=O)(CCc1nc2cc(Br)cc(Cl)c2[nH]1)c1ccc2c(c1)CCC2 586920879 TUNXTJBFLHCOBL-UHFFFAOYSA-N 439.762 4.484 0 1 IIAF COc1ccc(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)c(O)c1 586990350 CZYSWBVSCPPSBV-UHFFFAOYSA-N 427.412 4.160 0 1 IIAF CCOC(=O)[C@@H]1C[C@H]2c3c(nc4c(C)ccc5c4c3-c3ccccc3C5=O)CC[C@H]2CN1 587095891 COINDQZXSOCMSB-DLVCFXQMSA-N 426.516 4.326 0 1 IIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(Cl)ccnc2[nH]1 587141481 QZHFZCAGZNUWMH-AWEZNQCLSA-N 431.320 4.470 0 1 IIAF O=C(O)c1cc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2cc1F 587154505 RCUWLRUVAZIHMG-UHFFFAOYSA-N 429.404 4.007 0 1 IIAF O=S(=O)(Nc1cc(-c2nc3nc(Cl)c[nH]c-3n2)ccc1Cl)c1ccc(F)cc1 587171167 LISAXIUHDXBXNO-UHFFFAOYSA-N 438.271 4.218 0 1 IIAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587182017 KTFVVOCUBLKAIJ-ZETCQYMHSA-N 438.166 4.440 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cn(CC(=O)O)nc1-c1ccc(OC)cc1)CC2=O 587479394 ZHEKKVFVSZFYCC-NRFANRHFSA-N 436.464 4.008 0 1 IIAF COc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1O[C@H](C)C(=O)O 587789272 BYEXCCVPUDVNJO-YRUZYCQGSA-N 438.293 4.072 0 1 IIAF COC(=O)[C@]1(c2c(C)[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802344 LKPYCEZYKDETRP-MQJDWESPSA-N 431.305 4.329 0 1 IIAF CC(=O)c1ccc2c(c1)[C@](C)(c1ccc(F)c(N)c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638214 SJBVPHVXVOQQNT-RDPSFJRHSA-N 442.487 4.120 0 1 IIAF CC(C)(C)OC(=O)N[C@H](CC1CC1)[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962661423 ICBJGNOJGQBNOS-FHAGJXEFSA-N 439.556 4.068 0 1 IIAF Cc1cccc([C@]2(c3ccc(C(F)(F)F)cc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)n1 962906490 YHOSQLVJIRAFCU-SIKLNZKXSA-N 430.401 4.439 0 1 IIAF Cc1c([C@]2(CC(=O)C(F)(F)F)c3ccsc3CCN2Cc2cccnc2)cnn1C 963017036 VTPXVZRUWPNETJ-FQEVSTJZSA-N 434.487 4.008 0 1 IIAF O=C1c2cc(O)ccc2O[C@H](c2ccc(O)cc2)[C@@]12c1c(F)cccc1C[C@H]1CCCN12 963089277 GOXZGFCOVONMIT-OJTSAMLISA-N 431.463 4.469 0 1 IIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(C[C@H](c3ccccc3)Oc3cc(O)ccc32)N1 963216764 CFKUGYIHENXKBR-VXQMPNGUSA-N 438.483 4.307 0 1 IIAF Cc1nccc(C(=O)Nc2cccc([C@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)n1 1772602930 ABTMEKLDDFJOTC-SFHVURJKSA-N 449.599 4.259 0 1 IIAF Cc1cc(-c2nc3ccc([C@@H]4CN(C)CCO4)cc3n2[C@@H](C)c2ccccc2)cn(C)c1=O 1772614978 JYEVMSAUPGGEIB-DFBJGRDBSA-N 442.563 4.323 0 1 IIAF Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccccc4N4CCOCC4)cc3)c12 1772654886 FXBQRSRNAXVLTL-UHFFFAOYSA-N 428.496 4.414 0 1 IIAF N=c1[nH]c2cc(-c3ccccc3)cc(-c3cccc(C(=O)O)c3)c2c(=O)n1C[C@@H]1CCCO1 1857653805 YZGHWKNHLHTVCA-FQEVSTJZSA-N 441.487 4.020 0 1 IIAF COc1cc(C=CC(=O)O[C@@H]2[C@@H]3CO[C@H](O)[C@@H]3[C@@]3(C)C(C)(C)CCC[C@]23C)ccc1O 2356667477 NYSIOBOVZAGWSS-OOILTDETSA-N 430.541 4.143 0 1 IIAF COc1cc(-n2c(C)nc3cc(C(=O)N4C[C@@H](C)C[C@H](C)C4)ccc32)cc(OC)c1OC 201461004 QJFVMSLGWGFUFI-HOTGVXAUSA-N 437.540 4.478 0 3 IIAF O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)NC12CC3CC(CC(C3)C1)C2 4149915 WZPAFFJKQDZTQZ-UHFFFAOYSA-N 432.571 4.034 0 1 IIAF CCN(CC)C(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1 9936729 INHKVKHZSWYEPG-FGZHOGPDSA-N 442.581 4.205 0 1 IIAF CCN(CC)C(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1 9936741 INHKVKHZSWYEPG-VXKWHMMOSA-N 442.581 4.205 0 1 IIAF CC1(C)C[C@@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O 13487674 JHLKLBNQQLKWOW-QGZVFWFLSA-N 426.513 4.166 0 1 IIAF COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)N(C)c1ccccc1)C2 13904223 LFIJNLJPIFCAHT-QFIPXVFZSA-N 446.503 4.342 0 1 IIAF O=C1OCCN1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26669867 IQYAQOBEDQHMKC-GMAHTHKFSA-N 443.950 4.126 0 1 IIAF CS(=O)(=O)c1ccc(-c2nc(NCc3nc4ccccc4[nH]3)cc(C(F)(F)F)n2)cc1 29132038 HXGUASPMWZNLTP-UHFFFAOYSA-N 447.442 4.054 0 1 IIAF CN1CCN(c2cccc3ccc(OCCOc4ccc5[nH]cc(CCN)c5c4)cc23)CC1 29208366 CCEYDGKRXQRJOJ-UHFFFAOYSA-N 444.579 4.032 0 1 IIAF in-vitro NC(=O)c1ccccc1N1CCC(N[C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 72184933 VZBDGRADRMOFLD-HSZRJFAPSA-N 438.934 4.321 0 1 IIAF COc1ccc(Oc2nc(NCc3cccc(OC)c3OC)nc(N3CC=CCC3)n2)cc1 82066106 WWUAHHUEMSMUTQ-UHFFFAOYSA-N 449.511 4.068 0 1 IIAF C[C@@]12CCC[C@@]3(COC1=O)[C@@H]2CC[C@]1(C)[C@@H]3CC[C@@](C)(O)[C@@]12Cc1cc(O)ccc1O2 85898822 IJTRNQBAOLWHPO-HATYCHJRSA-N 426.553 4.377 0 1 IIAF biogenic CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNS(=O)(=O)c2ccc3ccccc3c2)CC1 101432999 NCTLNAWWXKBSSW-HDICACEKSA-N 432.586 4.449 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)NC3CCC(C(=O)NC4CC4)CC3)cc12 114712051 TWGLDLKFUQPZAW-UHFFFAOYSA-N 428.602 4.479 0 1 IIAF CC(C)N1CCc2[nH]c3cc(-n4ccc(OCc5ccc(F)cn5)cc4=O)ccc3c2CC1 115008689 YVRRKDLJCWLJEN-UHFFFAOYSA-N 446.526 4.241 0 1 IIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1 586927621 WHNGTNPOFWMXTC-UHFFFAOYSA-N 428.457 4.394 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(F)c(F)c2[nH]1 586936893 OCIZMFKGCRGLBW-OAHLLOKOSA-N 425.526 4.231 0 1 IIAF O=C1CCc2cc3[nH]c(-c4ccc(C(F)(F)F)nc4OCC(F)(F)F)nc3cc2N1 587091566 LICPGRXRZXWIED-UHFFFAOYSA-N 430.308 4.470 0 1 IIAF O=S(=O)(NCc1nc2ccc(OCc3ccccc3)cc2[nH]1)c1ccc(F)c(F)c1F 587134694 VPYLTNZFKCBGLK-UHFFFAOYSA-N 447.438 4.038 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(C(C)C)ccc2Oc2nc(N)c(C(=O)O)cc21 587388746 GJFOBBJFTKOHKK-RUZDIDTESA-N 445.475 4.391 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@@H](N=O)C(=O)Nc1cccnc1)CC2=O 587469641 JIDRANJHCOSPAB-ZCYQVOJMSA-N 445.475 4.374 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1)CC2=O 587478252 GVBOWSVQZNPVBE-ZDXQCDESSA-N 426.509 4.415 0 1 IIAF Cc1nn(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1I 587507855 UCIPIDNPMJFJRI-IBGZPJMESA-N 436.293 4.099 0 1 IIAF COCCOCCOCCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522322 KXBCINZSMHDGQT-VWLOTQADSA-N 440.536 4.330 0 1 IIAF Cn1nccc1C(=O)Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587584240 ZCBZOGAFCINZBD-QPPBQGQZSA-N 442.427 4.048 0 1 IIAF CCn1cc(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587717018 FFHMPWXGFGXLQU-APBUJDDRSA-N 444.295 4.381 0 1 IIAF CC(=O)C[C@@]1(c2cccc(NC(C)=O)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587739506 AATKZHYGDALFQZ-GTJPDFRWSA-N 433.321 4.304 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587804152 CKQMBJHKDIUHSZ-ASSNKEHSSA-N 434.305 4.072 0 1 IIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C=C3CCC3)nc1-2 587964908 JDIPTVNNTIATSR-UHFFFAOYSA-N 426.459 4.053 0 1 IIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(C4CCNCC4)c(Cl)c3)sc2n1 1857610627 SEELYWGRQNUGEC-UHFFFAOYSA-N 428.989 4.280 0 1 IIAF O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cc(C(F)(F)F)ccc2F)CC1 1857650155 WQLTWGDJKWCDRO-UHFFFAOYSA-N 449.448 4.043 0 1 IIAF COc1cc(CN2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)cc(Cl)c1O 19836507 YKONSQOOTQAPKJ-HXUWFJFHSA-N 429.992 4.149 0 3 IIAF CS(=O)(=O)c1ccc(-c2ccc3c(c2)COCC(=O)N3Cc2cc(F)cc(F)c2)cc1 205225990 RXDFECIYJYBXPW-UHFFFAOYSA-N 443.471 4.099 0 3 IIAF COc1ccc([C@@H]2Cc3c(ccc(SC)c3OC)N(CCN(C)C)C(=O)[C@@H]2C)cc1 13450680 ROYZRUNRLQMWFF-VQIMIIECSA-N 428.598 4.296 0 1 IIAF Cc1cc(N2CCC[C@H]2COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2ccccc12 26573556 LCWSMAYCMOXMRX-AVRDEDQJSA-N 447.560 4.485 0 1 IIAF O[C@@H](COc1ccc(Cl)cc1)CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 43073441 GZACZULYTMPTEI-GOSISDBHSA-N 429.866 4.082 0 1 IIAF O=C1OC2(CCC(C(=O)Nc3ncc(-c4cccc(OCF)c4)cn3)CC2)c2cccnc21 45245911 ZDFDSFHWOKGARX-UHFFFAOYSA-N 448.454 4.039 0 1 IIAF Cc1cccc(C(=O)Nc2ccnc(N(C)C3CCN(Cc4cccc(O)c4)CC3)c2)c1 45334660 ISADBOWCBPACME-UHFFFAOYSA-N 430.552 4.449 0 1 IIAF CN1CCc2nc(NC(=O)c3ccccc3CNC(=O)c3ccc(Cl)s3)sc2C1 66076158 GHMFNPSSMBKZBT-UHFFFAOYSA-N 446.985 4.028 0 1 IIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccccc2Cl)cc1 72176995 JHTIJMPFOQXOMD-GOSISDBHSA-N 444.944 4.340 0 1 IIAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1 72180287 LDCODRLKXBCZOO-UHFFFAOYSA-N 430.483 4.311 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@@H](c3cccc(F)c3)C2)cc1 95563917 TWTHDBJMRQWRBZ-QPPBQGQZSA-N 432.451 4.352 0 1 IIAF O=C1CN=C(n2cnc(C3CCC3)c2)C=C2c3cccc(-c4cccnc4F)c3CCN12 149273815 IWSHCMVSVZSTRY-UHFFFAOYSA-N 427.483 4.038 0 1 IIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)C[C@@H]2CCCC[C@@H]21 586957483 BGLMCYNHNNHONW-YSSFQJQWSA-N 439.537 4.029 0 1 IIAF N[C@H](Cc1nc2c(Br)cnc(Br)c2[nH]1)c1ccccc1Cl 587055545 DROHDIFNRXCPTB-SNVBAGLBSA-N 430.531 4.379 0 1 IIAF COc1cc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2cn1 587170439 CAJDXQDLFIJTOR-UHFFFAOYSA-N 432.864 4.227 0 1 IIAF Brc1cncc2nc(/C=C/c3cccc(I)c3)[nH]c12 587183716 HMJWGMGTSGAAOT-SNAWJCMRSA-N 426.055 4.495 0 1 IIAF O=C(N[C@H](Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C(=O)O)OCc1ccccc1 587204379 XODZPWMBBKULFG-CQSZACIVSA-N 441.793 4.157 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(N(C)C)[nH]c4cccc(Br)c14)[C@@H](C2)C3=O 587418773 VHNOHVKHRRJIRK-FKIZINRSSA-N 427.298 4.494 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(C)nn4c1nc(N1CCCC1)c1ccccc14)[C@@H](C2)C3=O 587435649 HYGJZPPSDUIPSA-MHECFPHRSA-N 440.503 4.288 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(C)cc(O)c2C(=O)c2c(O)cc(O)cc21 587484281 SHIGDFPJOGUIHY-AREMUKBSSA-N 446.455 4.223 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2c3c(c1O)CCCN3CCC2 587586418 CEQOPBTWAMVXBG-LVXARBLLSA-N 429.472 4.500 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587807538 LTIUCYGOSCJEJF-JLCFBVMHSA-N 448.332 4.115 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(C[C@@H](O)C1(C)C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962666909 AHKSEYAMWOHRNJ-NFBKMPQASA-N 449.469 4.407 0 1 IIAF COc1ccc(Cn2cc(CN=c3c4c([nH]c5ccc(Cl)cc35)CCCC4)nn2)cc1 1772575550 BTBKEVURFVTCBP-UHFFFAOYSA-N 433.943 4.449 0 1 IIAF O=C(O)c1cc(-c2csc(N[C@H]3CCN(C(=O)OCc4ccccc4)C3)n2)ccc1O 1772658218 ZXPVAVDXQAVCQI-INIZCTEOSA-N 439.493 4.037 0 1 IIAF N=c1[nH]c2ccccc2cc1CCC(=O)N1CC[C@H]2OCCC[C@@]2(Cc2ccccc2)C1 1857580451 DOXJATPTBCTYCX-SHQCIBLASA-N 429.564 4.220 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1 2356484050 HSGVMDCMKQIIEL-DRMSUILTSA-N 434.573 4.434 0 1 IIAF COc1ccc([C@@H](NC(=O)C2CCN(CCOc3ccccc3)CC2)c2ccccn2)cc1 61904517 MMSRITLQIQRSBA-AREMUKBSSA-N 445.563 4.087 0 3 IIAF CCNC(=O)Nc1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc23)c1 3928212 XFMMLGKPCUIDRC-NRFANRHFSA-N 432.524 4.065 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4054072 WTFHJHLXYHUJPY-QZNHQXDQSA-N 438.886 4.421 0 1 IIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1 4208036 LBKAGXRFIYYILL-GPXNEJASSA-N 434.923 4.152 0 1 IIAF COc1ccccc1N1CCN(CC2CCN(C(=O)c3cc4ccccc4o3)CC2)CC1 12356443 UMKCXGQMUKPTQB-UHFFFAOYSA-N 433.552 4.116 0 1 IIAF CCN1CCC[C@H]1CNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C 20579073 HBCUMPYXDJXXMY-KRWDZBQOSA-N 425.964 4.213 0 1 IIAF Cn1c(=O)sc2cc(CCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21 22445766 NUAABSUTOZGFHF-UHFFFAOYSA-N 436.408 4.267 0 1 IIAF CCCc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28771013 VFIMJSXJZBVGRM-GOSISDBHSA-N 435.973 4.146 0 1 IIAF CC(C)[C@@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C 28875152 KNPHBFFOCSOBIE-ZEQRLZLVSA-N 445.563 4.241 0 1 IIAF O=C(O)C[C@H](O)C[P@@](=O)(O)CCc1c(Cl)cc(Cl)cc1OCc1ccccc1 29333572 XKZCNQAYFRBCKR-HNNXBMFYSA-N 447.251 4.221 0 1 IIAF in-vitro CP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ncc23)cc1 40836048 IWGIXRMJMSKLGP-ZHACJKMWSA-N 429.424 4.322 0 1 IIAF Cc1cc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)CCN2CCOCC2)no1 96258231 SOBOOXUVZQHWOO-UHFFFAOYSA-N 448.567 4.371 0 1 IIAF COc1ccc(CC[C@H](O)C(C(C)C)[C@@H](O)CCc2ccc(OC)c(OC)c2)cc1OC 103227455 SCMACICRJUSLGK-SFTDATJTSA-N 446.584 4.280 0 1 IIAF COc1cc(OC)cc(N(CCN2CCCC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1 204145682 RTFQRZUYRSOSBU-UHFFFAOYSA-N 444.539 4.271 0 1 IIAF Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@H]1c2ccccc2C[C@H]1C(=O)O 205602796 UYVJEEYFCXDYNR-IFMALSPDSA-N 447.535 4.330 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(Br)cc2[nH]1 586934917 CTRPXKVOISLGIB-HNNXBMFYSA-N 440.388 4.098 0 1 IIAF N=c1[nH]c2nc(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)nc-2c(Cl)[nH]1 587030335 CYTKAIJKBPOGTF-UHFFFAOYSA-N 445.335 4.493 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3cn(-c4ccc(Cl)cc4)nn3)nc2c1 587075331 GLAVKPUKCSQIIW-UHFFFAOYSA-N 432.665 4.013 0 1 IIAF Cc1c(-c2nc3cc(I)cnc3[nH]2)cnn1-c1ccc(Cl)cc1 587075760 LRENIHSQGOKIAU-UHFFFAOYSA-N 435.656 4.377 0 1 IIAF O=C(N[C@@H](Cc1nc2cccc(OCc3ccccc3)c2[nH]1)C(=O)O)OCc1ccccc1 587202717 KZBLPBJEOHCIMS-FQEVSTJZSA-N 445.475 4.064 0 1 IIAF CC(C)(C)n1cc2c(n1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)CC1(CCNCC1)O2 587517870 WMACYRKOIVNABT-SANMLTNESA-N 435.568 4.282 0 1 IIAF CC(C)(C)NC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587572480 PORAQUSGGNSWEC-WIOPSUGQSA-N 447.487 4.389 0 1 IIAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587598555 BOCIRWMCIRNJHM-RFHMVHFQSA-N 434.444 4.369 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Br)cccc12 587687712 ZYKKAMOOPDYHCR-WNWIJWBNSA-N 440.110 4.081 0 1 IIAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587703817 HCGLQRYIPAJIEH-HUTHGQBESA-N 448.258 4.195 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(C)(C)N2C(=O)c3ccccc3C2=O)N1 587759218 FFOIXCNCMKRDEA-BBATYDOGSA-N 431.305 4.238 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587847749 HFAICSDLHDWZLT-BFUOFWGJSA-N 426.351 4.120 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2c(Cl)ccc(F)c2Cl)NCCc2cc(C)c(F)cc21 962148100 QZRCCLQYFNRBFS-FQEVSTJZSA-N 428.262 4.367 0 1 IIAF O=C(O)CCC[C@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963222633 LIKVBKRTXFLGRY-RPLLCQBOSA-N 440.499 4.485 0 1 IIAF Cc1cccc([C@@]2(c3cccc(CN4CCC4)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963505426 AUKKVBFUKBSOPS-CUBQBAPOSA-N 442.559 4.106 0 1 IIAF CCCCn1cnc2c(N3CCOC[C@@H]3C)cc(-c3ccc(NC(=O)NCC)cc3)nc21 1772625546 WFSMNHREZAJPDI-KRWDZBQOSA-N 436.560 4.265 0 1 IIAF O=C(O)CCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772628122 IPTGQDZUJJGGQC-PKNBQFBNSA-N 427.464 4.076 0 1 IIAF Cn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(F)(F)F)n1 1857562875 VAHNFOCNMLUUOJ-HZPDHXFCSA-N 445.445 4.457 0 1 IIAF O=C(CC(=O)Nc1cc(F)ccc1F)Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1857581154 NKSRFFDEAIVQSN-RMKNXTFCSA-N 433.418 4.374 0 1 IIAF CC(C)C[C@@H](O)C[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356285261 VGCSSPQIZFVVCH-YQQJKZLESA-N 436.677 4.381 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H](O)CC3=CC[C@]2(C)[C@]2(O)CC[C@H](C(C)=O)[C@@]12C 2356314374 DWJXGFVABHFVJH-GKRGNGORSA-N 430.585 4.118 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@]23CC[C@@](C)(C(=O)O2)[C@@]13C 2356641103 DDLXTPPSPUGDIW-GAQOWWBOSA-N 442.508 4.274 0 1 IIAF COc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)N[C@H](CO)Cc1ccccc1 773617 ZYTZYIVKQYKSTC-FQEVSTJZSA-N 446.478 4.490 0 1 IIAF Cc1cccc(N2CCN(c3ccc4nc(O)c(Cc5ccccc5)nc4n3)C[C@@H]2C)c1 2499689 QVUKANMJIFBIGY-IBGZPJMESA-N 425.536 4.345 0 1 IIAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCN(CC)CC 4205610 IXGSJQLCTKZJCU-JTHBVZDNSA-N 443.975 4.289 0 1 IIAF CN1C(=O)[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2ccccc21 13601686 AXZHYJFBBATDMR-OAQYLSRUSA-N 437.421 4.275 0 1 IIAF CC(C)CN(CCCN1CCN(CCCNCc2ccc(Cl)cc2)CC1)CC(C)C 27207728 TXTSWLXMRQOBHI-UHFFFAOYSA-N 437.116 4.441 0 1 IIAF COc1ccccc1N(C)C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1 27554935 RNHSLEBLOLOTRS-SFHVURJKSA-N 430.976 4.017 0 1 IIAF CCCCC1([C@H](O)/C=C/[C@H]2COC(=O)N2CCSc2nc(C(=O)O)cs2)CCC1 59783627 RIWSCZBTNQWOHL-HMRWBYCRSA-N 440.587 4.032 0 1 IIAF Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)Nc1cccc(CC(=O)O)c1 72113020 ITVNLYSUGGIKNZ-NRFANRHFSA-N 446.503 4.151 0 1 IIAF CCCCCc1cc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c2c(O)c1OC 72178574 LJHKGTZIZBZIPG-UHFFFAOYSA-N 426.488 4.087 0 1 IIAF CCCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1I 73197713 FQPIVYZRQDXHIS-ISARSNTHSA-N 441.353 4.373 0 1 IIAF CN1CCC[C@H]1CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 95556575 TYFNXKAGLYTLIQ-XESZTULISA-N 425.529 4.125 0 1 IIAF O=C(C1CCCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95873182 VCQGSBPJXFZGLC-NXCFDTQHSA-N 436.571 4.434 0 1 IIAF O=C(Nc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95875674 UBLQUSVAZIDIFU-GSDHBNRESA-N 442.563 4.205 0 1 IIAF O=C(O)c1ccc(C[C@@H](c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1 96258591 YSOKATICCYTGAV-FQEVSTJZSA-N 439.468 4.126 0 1 IIAF c1cc(OCCN2CCCCC2)ccc1COc1ccc([C@@H](Nn2cnnc2)C2CC2)cc1 96938103 QSNKPYAFYVFGRW-SANMLTNESA-N 447.583 4.417 0 1 IIAF CCCOC(=O)CSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1 103203637 VTVBIIBOPGHXBN-UHFFFAOYSA-N 434.514 4.225 0 1 IIAF CCOc1cccc(Cn2nc(CC)c3c(NC(=O)c4cnc5ccccn45)cccc32)n1 117888628 OLGIGQBWLWENEI-UHFFFAOYSA-N 440.507 4.341 0 1 IIAF COc1cncnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 139596366 DEILROTUWLHUBI-UHFFFAOYSA-N 442.401 4.151 0 1 IIAF O=C(C1CCCCC1)N1C[C@H](n2cc(C3CC3)nn2)[C@H](O)C[C@H]1c1ccc(Cl)cc1 195499980 UPTKYDALLYJZND-FDFHNCONSA-N 428.964 4.265 0 1 IIAF COc1c(O)ccc(C[C@H]2CO[C@@H](OC)[C@@H]2c2cc(O)cc(O)c2)c1-c1ccc(O)cc1 238735088 LRESGZPTRBBGFF-FIMBPPNMSA-N 438.476 4.130 0 1 IIAF CC(C)[C@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 255211659 GAVMUEBNINHFDC-BBMQNCCFSA-N 436.677 4.381 0 1 IIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](c4ccccc4)[C@@H]4CCCO4)ncc23)ccn1 261141035 NBTJDPVIXHOVPN-REWPJTCUSA-N 428.496 4.370 0 1 IIAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(F)c(F)c(Br)cc3[nH]2)cc1 586939693 RICXHBJLEWBHMX-VIFPVBQESA-N 444.301 4.347 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](O)c3ccccc3Cl)[nH]c2c1 587058714 IODMLGQTSUJVAJ-HXUWFJFHSA-N 443.912 4.107 0 1 IIAF CN1CCN(c2ccc3[nH]c(-c4cc(-c5ccccc5)nc5c(Cl)cnn45)nc3c2)CC1 587081314 NOFDLXBLDSYIMW-UHFFFAOYSA-N 443.942 4.345 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccnc(Br)c2[nH]1 587114047 UOSCDGNYDGGCJA-MRXNPFEDSA-N 427.224 4.139 0 1 IIAF O=C(O)c1ccc(-c2cc(-c3nc4nc(Br)c[nH]c-4n3)ccc2F)cc1F 587138524 LYVYHAKBLPZWDE-UHFFFAOYSA-N 431.196 4.377 0 1 IIAF COc1cncc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c12 587170704 GBIHUTSZGZBLMQ-UHFFFAOYSA-N 432.864 4.227 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Br)cc1OCC1(C)COC1)O2 587379007 ZHLGGXSTZPARGH-LJQANCHMSA-N 432.314 4.462 0 1 IIAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Cl)c1O[C@@H](C)C(=O)O 587422518 QDUPKNGEABRODT-NOPHNCEQSA-N 432.856 4.088 0 1 IIAF C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579889 AOTDYCYSQWAADL-ZCLJVBCSSA-N 425.481 4.370 0 1 IIAF COC(=O)c1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587587481 GSBIHJZXAOASLZ-GJZUVCINSA-N 441.439 4.412 0 1 IIAF O=C([C@H]1Cc2ccccc2CN1Cc1ccccc1)n1ncc2ccc(Cl)cc2c1=O 587654086 HOMCONMYQTWVJM-HSZRJFAPSA-N 429.907 4.317 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCC(=O)N2CCCC2)N1 587765558 KAHLASDTRYTKIP-PEBXRYMYSA-N 447.348 4.213 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)cccc2S(C)(=O)=O)N1 587847048 FMZDVGFASQJNJW-XYZCENFISA-N 432.742 4.269 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1ccc(F)nc1F)N2C(=O)OC(C)(C)C 962702182 DWIHYNMWMPFHJU-WZONZLPQSA-N 448.441 4.240 0 1 IIAF CC(=O)Oc1ccccc1[C@@]1(c2ccccc2C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963032790 SVMUHMKDHCVZTO-UZTOHYMASA-N 426.516 4.266 0 1 IIAF O=C([C@@H]1CCCN(c2ccc3nc(-c4cccc(-c5cnco5)c4)[nH]c3n2)C1)N1CCCC1 1772598934 QWCCOOOZDXFKJI-LJQANCHMSA-N 442.523 4.119 0 1 IIAF Cc1ccc(C)c(OCc2cn(-c3cccc(-n4c(C)nc5ccccc5c4=O)c3)nn2)c1 1857770441 DOOPRBDIWCLDHN-UHFFFAOYSA-N 437.503 4.471 0 1 IIAF CC(C)C[C@@H](O)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356745998 LURCZQZSQSJVFE-CLMKGEQTSA-N 436.677 4.381 0 1 IIAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]2[C@@H](OC(=O)Cc2ccccc2)C1 27981319 QXEJOEBXRQAVIM-IOCRQMPHSA-N 438.564 4.392 0 1 IIAF O=C1[C@H]2N=C(c3ccccc3Cl)N(c3ccc(Cl)cc3)[C@H]2N=CN1CC(F)(F)F 28568466 BBUPTNCPDJNCQD-DOTOQJQBSA-N 441.240 4.388 0 1 IIAF COc1cc(Nc2c(OC)cnn([C@H](C)c3ccccc3)c2=O)ccc1-n1cnc(C)c1 43203275 GYMUSGMPWVSZNS-QGZVFWFLSA-N 431.496 4.108 0 1 IIAF O=C(O)c1ccccc1Oc1ncncc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 53295008 SDIFBRGWWZZSHN-UHFFFAOYSA-N 440.264 4.075 0 1 IIAF O=C(NCCCn1cnc(Cl)c1Cl)c1ccc(O)c2[nH]c(-c3cccs3)nc12 73312390 RAUHCGOPQCCBOW-UHFFFAOYSA-N 436.324 4.320 0 1 IIAF COc1ccc(Oc2nc(NCc3cc(OC)cc(OC)c3)nc(N(C)C(C)C)n2)cc1 82067227 AEQOCMMUXFOTNC-UHFFFAOYSA-N 439.516 4.146 0 1 IIAF CC[C@H]1Cn2c(c(NCc3ccccc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207281 QIKNURRFGPPFSO-NRFANRHFSA-N 426.520 4.028 0 1 IIAF CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 95571734 RSGRBWLLFTXSRB-FQEVSTJZSA-N 434.367 4.097 0 1 IIAF CNc1nc(-c2ccc(CCN3CCN(c4cnc5ccccc5n4)CC3)cc2)cs1 98084566 RTGSOJYTSIOKRD-UHFFFAOYSA-N 430.581 4.160 0 1 IIAF COc1ccc([C@H]2N[C@H](c3ccc(OC)c(OC)c3)[C@H]3CC(C)C[C@H]2C3=O)cc1OC 103000305 HDVULXKSKURAJH-MCJPXMOYSA-N 425.525 4.338 0 1 IIAF CCCOC(=O)CNC(=O)[C@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 103198285 HTCQKKJUHJUDPA-LBPRGKRZSA-N 427.284 4.017 0 1 IIAF COc1cc(Br)ccc1[C@@H]1/C(=C(\O)OC2CCCCC2)C(C)=Nc2nnnn21 103531571 ZNDWPNRFLQCNEH-GROYHEBESA-N 448.321 4.259 0 1 IIAF O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1 114599400 KZEYXTUKYCDDAJ-UHFFFAOYSA-N 433.936 4.028 0 1 IIAF COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1C 299838699 QVELZWXLEFBFSD-RUZDIDTESA-N 434.442 4.095 0 1 IIAF O=C1COc2cc3[nH]c([C@@H]4C[C@@H]5CCCC[C@H]5N4C(=O)Cc4ccsc4)nc3cc2N1 587024472 ANSUISTYPONFNU-KYNGSXCRSA-N 436.537 4.030 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4[nH]c(-c5ccc(NC(N)=O)cc5)nc4c3)o2)cc1 587243243 HRSIAYGBYGPMSM-UHFFFAOYSA-N 426.436 4.446 0 1 IIAF COc1ccc([C@@]2(COC(C)=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587355370 XKVKJEOGXAHVGZ-ILBGXUMGSA-N 436.435 4.357 0 1 IIAF Oc1nc(O)c2ccc(-c3c(O)nc4ccc(F)cc4c3-c3ccc(F)c(F)c3)nc2n1 587368983 ZBDXNNDFBDOUKJ-UHFFFAOYSA-N 436.349 4.441 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(NC(=O)c3ccccc3C(=O)O)c1)O2 587388795 GXSGXJMGXVXXGH-VWLOTQADSA-N 430.460 4.408 0 1 IIAF CCOC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587518536 KUPMCQHEZCVAKJ-CLOONOSVSA-N 443.540 4.232 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1 587661083 MBVPZRUEKOYEKV-INIZCTEOSA-N 437.471 4.100 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587805459 FNMMIEQBPHABDT-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ncc(C(=O)N2CCCC2)cn1 587859855 NIINMPLYZSVPCR-UHFFFAOYSA-N 432.311 4.271 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cc1ccc(-n2cnnn2)cc1 587859977 NXJKIQJOPPQFHN-UHFFFAOYSA-N 443.294 4.114 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963181608 ORBPSFBEHPKSBX-LFBSBKMHSA-N 441.833 4.010 0 1 IIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c[nH]c3nccc-3c2)N1C(=O)c1ccccc1 963448340 OAUYJKXPCYQSEK-JTHBVZDNSA-N 436.471 4.237 0 1 IIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5cccc(Cl)c5F)cc4)c12)CCC3 1857552954 YTTFRVTVYMGLCC-UHFFFAOYSA-N 435.890 4.295 0 1 IIAF C/C=C/C(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1 1857604445 FEMLNKMXZWTURW-NSCUHMNNSA-N 444.539 4.184 0 1 IIAF O=C(NCCCCCN1CCC(Cc2ccccc2)CC1)c1cccc(CO[N+](=O)[O-])c1 1911572498 WOOONBUVOBZFPJ-UHFFFAOYSA-N 439.556 4.250 0 1 IIAF CC(=CC=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C)[C@@H]1O[C@H](C)C(C)=C[C@]1(C)O 2356719899 KSCZOENBBUGNJI-QJDKAJMLSA-N 426.553 4.243 0 1 IIAF CCc1nc2ccc(C(=O)NCc3cccs3)cn2c1N(CCC(C)C)CCN(C)C 61896013 SXBTZJYSVIRGTN-UHFFFAOYSA-N 441.645 4.302 0 3 IIAF COc1ccc(-c2cc(NC=O)c3ncc(-c4cc(OC)c(OC)c(OC)c4)n3c2)cc1 61908444 FPEWXWWCNPLOPR-UHFFFAOYSA-N 433.464 4.271 0 3 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 767621 BWNKEXIHGCDTOX-PWWKTKHKSA-N 430.504 4.027 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCC(C)(C)CO 771498 JDJNXNBMQSBDOJ-PZJWPPBQSA-N 448.922 4.104 0 1 IIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206376 HKRUVSKVPFWTJR-YJLNNSPDSA-N 425.287 4.111 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCOC 4296731 JAHQNTVLSKRXEH-CTNGQTDRSA-N 434.895 4.122 0 1 IIAF Fc1ccc(-c2n[nH]cc2-c2ccc(NCCN3CCNCC3)c(C(F)(F)F)c2)cc1 22450023 OXSJLZKYOPQBJE-UHFFFAOYSA-N 433.453 4.219 0 1 IIAF in-vitro CCOc1cc2c(cc1OC(C)=O)CC(=O)C[C@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 26490694 HGZOAMZNFYSFAH-YXXKPLBDSA-N 428.525 4.368 0 1 IIAF COc1cc(Nc2ncccc2-c2n[nH]c(Nc3ccc4c(c3)OCCO4)n2)cc(OC)c1 28530269 YWUJMYGISLHKRO-UHFFFAOYSA-N 446.467 4.142 0 1 IIAF CCCCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 28711092 DLCYGUIXMSMKAS-OYHFZEMUSA-N 449.613 4.399 0 1 IIAF CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCO)C1CCCCC1 28822781 IVYRBVOBDZPTIK-UHFFFAOYSA-N 440.569 4.137 0 1 IIAF COc1ccc2nccc([C@@H]3CN([C@H]4CCN(Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 28892429 INUSZQXXBJRUKZ-DFBJGRDBSA-N 442.519 4.493 0 1 IIAF CNCCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28978131 IGHMMHGGICABGD-CQSZACIVSA-N 431.385 4.069 0 1 IIAF Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)c12 29129008 XFTFQOAUKKRYKT-UHFFFAOYSA-N 443.488 4.335 0 1 IIAF Cn1ncc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)NC(=O)C(C)(C)O5)n3)ccc21 34323960 YJZNNCBZUHWOEH-UHFFFAOYSA-N 433.447 4.099 0 1 IIAF COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4cnccc4c3)c2)cc1OC 45365025 FQPWBYFCQBWTRI-UHFFFAOYSA-N 441.487 4.434 0 1 IIAF CN(CCc1ccccc1)Cc1cn([C@H]2CCCC[C@@H]2OC(=O)COc2ccccc2)nn1 73197110 XSEKMAJJHGMCCV-DQEYMECFSA-N 448.567 4.059 0 1 IIAF CCCCCNc1ncnc2c1nc(-c1ccc(OC)cc1)n2CCCN1CCCC1=O 82186170 UYQTZXVIUSSYTR-UHFFFAOYSA-N 436.560 4.117 0 1 IIAF CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1 95921211 FZFMUZLLFBZGTQ-UHFFFAOYSA-N 449.577 4.366 0 1 IIAF in-vitro COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1[C@H]2CC[C@@H]1C[C@](O)(c1ccc(Cl)cc1)C2 103228748 MTXWKGLTAQEMIN-IMYITWNYSA-N 425.956 4.285 0 1 IIAF CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118924963 IQROOGHDKSUPMU-NDVBQXAHSA-N 434.661 4.301 0 1 IIAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CC(C)(C)Oc4nc(C(F)(F)F)ccc43)cc21 143488297 SIWYLULVODDSBD-OAHLLOKOSA-N 448.445 4.433 0 1 IIAF CCN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2s1 201732355 PUHNCOFJXJNUIS-SFHVURJKSA-N 427.551 4.096 0 1 IIAF Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)ncc12 218003043 RNKISESIRDOYOA-UHFFFAOYSA-N 434.308 4.436 0 1 IIAF CCOC(=O)Cc1ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2c1 586961461 VIHNVICMONQTAO-HHHXNRCGSA-N 449.370 4.171 0 1 IIAF O=c1c(-c2nc3ncc[nH]c-3n2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587111832 RXNALNMXGORYDU-UHFFFAOYSA-N 439.319 4.219 0 1 IIAF Cn1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)c(C(F)(F)F)c1 587113247 UPKXYCSLDRXMHA-UHFFFAOYSA-N 426.567 4.240 0 1 IIAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587542668 AVKCVYQKQNNOKV-JPEVHGAISA-N 432.419 4.481 0 1 IIAF COc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1 587598850 CACVTYDWCVHLQI-RCZVLFRGSA-N 434.444 4.431 0 1 IIAF Cc1ccc(N2C[C@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)CC2=O)cc1 587662250 XTKVOKJBEVQKNZ-GOSISDBHSA-N 441.462 4.204 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccc(O)cc3)c(=O)c3ccccc23)c(O)c1 587668032 YUZVRKPLJWJMNN-UHFFFAOYSA-N 443.503 4.204 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3cc(C)nn3CC)c(=O)c3ccccc23)cc1OCC 587668937 GMUUXECTMSQYCN-UHFFFAOYSA-N 446.507 4.074 0 1 IIAF COc1ccc(NC(=S)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1F 587868766 RYLKDDDJMGISHY-UHFFFAOYSA-N 426.395 4.365 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(c1ccns1)N2C(=O)OC(C)(C)C 962704360 DXUNFHDNXYVQMT-FCHUYYIVSA-N 432.517 4.197 0 1 IIAF COc1cccc(COc2ccc([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)cc2OC)c1 962916878 XNCRCWBPAANINX-XUZZJYLKSA-N 437.467 4.110 0 1 IIAF COc1ccccc1[C@]1(c2cccc(CN3CC=CC3)c2)NCCc2nc3ccccn3c21 962992630 YECPPPWWCPDRDN-NDEPHWFRSA-N 436.559 4.152 0 1 IIAF COc1cccc2cc3c(nc12)[C@](CSCC(=O)O)(c1ccc(Cl)cc1)NCC3 963061753 XSQGFXIDKIRIAQ-QFIPXVFZSA-N 428.941 4.104 0 1 IIAF Cc1ccnc([C@]2(c3cccc(I)c3)NCCc3c(C)ccnc32)c1 963085861 HWERXGRGCLBKCM-NRFANRHFSA-N 441.316 4.136 0 1 IIAF Cc1c(F)ccc(C(=O)Nc2cc(C(=O)OC(C)C)ccc2N2CCN(C)CC2)c1Cl 1772582789 JUFBKCRECNYVRA-UHFFFAOYSA-N 447.938 4.357 0 1 IIAF Cc1ccc(NC(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)ccc4s3)CC2)cc1 1772645524 MNFLOFUOLCTOAE-UHFFFAOYSA-N 448.470 4.338 0 1 IIAF CS(=O)(=O)c1ccc(-c2cnc3ncc(-c4nnc(-c5ccccc5)o4)c(O)c3c2)cc1 1857535871 LROQKBWOCHZFFC-UHFFFAOYSA-N 444.472 4.123 0 1 IIAF NCc1cc(Oc2cccc3c2ccn3CC(=O)N2CCCCC2)nc(C(F)(F)F)c1 1857543624 XJZJSAGRNWQXBB-UHFFFAOYSA-N 432.446 4.319 0 1 IIAF O=C(NCCCCCN1CCC(Cc2ccccc2)CC1)c1ccc(CO[N+](=O)[O-])cc1 1911571657 LRYVJKWRDDRFKF-UHFFFAOYSA-N 439.556 4.250 0 1 IIAF CC(C)(C)CC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 2356705861 GDXNPTMSFPMMBF-HWBMXIPRSA-N 426.532 4.085 0 1 IIAF COc1ccc(NC(=O)[C@]2(C)Cc3c(-c4ccc(N(C)C)cc4)ccnc3O2)cc1OC 61903453 JXTYODTVJPDGEU-VWLOTQADSA-N 433.508 4.164 0 3 IIAF CCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)O[C@](C(=O)O)(c1ccccc1)O2 3788706 RXDJJTGXVFZBTB-VWLOTQADSA-N 429.476 4.449 0 1 IIAF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1 3803658 ZCLCUGHPNSTPGZ-FQEVSTJZSA-N 429.561 4.340 0 1 IIAF Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2ncnc(N(C)c3ccccc3)c12 9504746 KQIADJHQAUMHCH-UHFFFAOYSA-N 444.564 4.125 0 1 IIAF CCN(CC)C(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1 9936737 INHKVKHZSWYEPG-YADHBBJMSA-N 442.581 4.205 0 1 IIAF COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1cc(OC)c(OC)c(OC)c1 15271989 KEVXWQLHGVBCQZ-WOJBJXKFSA-N 448.556 4.040 0 1 IIAF biogenic NCCCn1c(NC(=O)c2cccs2)nc2cc(NC(=O)C3CCCCC3)ccc21 28822800 WXXWTZZAPUCLIM-UHFFFAOYSA-N 425.558 4.218 0 1 IIAF COc1ccccc1N1CCN(C[C@H](C)Nc2nc(C(F)(F)F)nc3ccccc23)CC1 29127226 OPFJKGKEIAOBJQ-INIZCTEOSA-N 445.489 4.280 0 1 IIAF CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4Cl)c3c2)CC1 40936662 FOCCIZUKXRUVPC-UHFFFAOYSA-N 430.339 4.136 0 1 IIAF C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc2ccccc2c1 40953488 MDMOJYODKZQMGP-KRWDZBQOSA-N 446.526 4.077 0 1 IIAF CC(C)(N)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 40973291 WLZLUGVHAHGDCQ-UHFFFAOYSA-N 438.579 4.136 0 1 IIAF CC(C)c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 58591388 FVQLJCRDLNBHPQ-AREMUKBSSA-N 444.627 4.494 0 1 IIAF COc1ccc2c(c1)c([C@H]1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br 72176896 DRHAGPVCFUFBDL-AWEZNQCLSA-N 449.370 4.069 0 1 IIAF CCCn1cnc(CCNC(=O)Nc2nc3ccc(-c4cncc(OC)c4)cc3s2)c1 98208337 VYPWROGLWNYKDD-UHFFFAOYSA-N 436.541 4.338 0 1 IIAF in-vitro CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(C)c(C)c4)cc3)C(=O)[C@H]2C1 101039378 XBAYUZDKJQTPTB-YADHBBJMSA-N 431.488 4.189 0 1 IIAF O=C(N[C@H]1[C@@H]2CN(Cc3ccc4ccccc4c3)C[C@@H]21)[C@@](O)(c1ccccc1)C1CCCC1 101122890 IVSJNZMKHDIKEU-UYIZUTNXSA-N 440.587 4.464 0 1 IIAF CCOC(=O)CNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 143895380 HWZJFIXHBSXMRA-UHFFFAOYSA-N 440.588 4.121 0 1 IIAF O=S(=O)(c1ccc([C@H](O)C(F)(F)F)cc1)c1cc(Cl)c2oc3c(c2c1)CNCC3 147524379 YROLKTRODNABFF-SFHVURJKSA-N 445.846 4.160 0 1 IIAF CNc1ncnc2c(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3C)ncnc12 148438848 GWICXSARRBGOHT-UHFFFAOYSA-N 432.488 4.051 0 1 IIAF COc1ccc(C(=O)Nc2cccc(CNc3ccnc4c(C(N)=O)cccc34)c2)cc1F 166981229 MZNBFJHMZMXTSD-UHFFFAOYSA-N 444.466 4.346 0 1 IIAF CNC(=O)c1cc(C(=O)N2CCC(c3ccn4nccc4c3)CC2)c(C)cc1C1CCC1 218975276 YSUJIOKKUBCBKW-UHFFFAOYSA-N 430.552 4.290 0 1 IIAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(Nc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 253691574 UYZGPRUKRASPQG-IKPAXAHWSA-N 448.538 4.087 0 1 IIAF O=C(O)c1cc(Br)cc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c12 587119087 XFVUMKGAZCPLQY-UHFFFAOYSA-N 429.196 4.165 0 1 IIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cccc(C(=O)O)c2[nH]1 587141288 NZDSTUNQAWGFTK-INIZCTEOSA-N 439.896 4.119 0 1 IIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cnc(C(F)(F)F)[nH]c-4n3)cc2)cc1F 587147671 QGPCAVAFSVCRBA-UHFFFAOYSA-N 443.404 4.470 0 1 IIAF COc1cc(O)c2c(c1)OC=C(c1ccc(O)cc1)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587406416 CDELCWAECDNLAG-VWLOTQADSA-N 431.444 4.291 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1c(F)ccc(NS(=O)(=O)CCC)c1F)CC2=O 587465443 DWISEAUZYDCJBW-SFHVURJKSA-N 439.480 4.481 0 1 IIAF COc1cc(I)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1 587509548 ZPDORYMMAXAEHJ-QGZVFWFLSA-N 435.261 4.280 0 1 IIAF COc1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OC)c1 587576206 GCOKBTGAIYZDDS-WIOPSUGQSA-N 449.459 4.159 0 1 IIAF C[C@]1(c2ccccc2NC(=O)CCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577026 IZAWUVSWQXKYAQ-WIOPSUGQSA-N 447.443 4.073 0 1 IIAF COc1cc(OC)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C(C)=O 587597659 ZONQCWKORBPWST-RCZVLFRGSA-N 434.444 4.489 0 1 IIAF O=C(c1cc(-c2ccc(F)cc2)[nH]n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658572 PDWAYNBGADAMSH-UHFFFAOYSA-N 428.398 4.420 0 1 IIAF CCOC(=O)CCC[C@@]1(CC(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587798966 QNEXSKNDFSUACK-RBZFPXEDSA-N 444.341 4.004 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587840092 JJUOGSUIJVTOON-JUPFADAESA-N 446.382 4.032 0 1 IIAF Cn1cc(-c2cccc(Br)c2-n2c(O)cc(-c3ccc(N)cc3)c2O)cn1 587934182 BZXNYWIABDVDBD-UHFFFAOYSA-N 425.286 4.301 0 1 IIAF NCc1ccc(CO[C@@H]2C[C@@]3(N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)C23CCC3)cc1 962760134 DDRVXBCFYJWKTF-LGVFNWMJSA-N 444.497 4.146 0 1 IIAF FC(F)(F)c1cccc2c1[C@](c1ccc(Cl)cc1)(C1CNC1)NCC21CCOCC1 962953566 JKOVUYMTTINDMS-QFIPXVFZSA-N 436.905 4.473 0 1 IIAF CCOC(=O)CC[C@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199960 WSUOIRIQOUKILD-DOMZBBRYSA-N 447.759 4.059 0 1 IIAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2scnc12 1857535607 VEVVIFBVOSPSFC-BYYDDPFNSA-N 438.488 4.070 0 1 IIAF CC(C)(C)n1ncc2c(=O)n(Cc3ccc(F)cc3)c(=N[C@@H]3CCc4ccccc43)[nH]c21 1911581775 CCGFRMXUSFNZLI-OAQYLSRUSA-N 431.515 4.057 0 1 IIAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)CC[C@@H]1OC(=O)C=CC(C)=C[C@@H](CO)CCO 2356589681 OCXVGVTWMGMEPW-XHVFSLISSA-N 436.589 4.116 0 1 IIAF CC(C)CCCCCCCCCC[C@]1(O)C=C[C@@H]2N(CCCCNC(=N)N)CCCN21 2356814362 CAPYVVOZSIZPHT-NOZRDPDXSA-N 435.701 4.399 0 1 IIAF Cc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1 9837817 DTIXKQXQDLRKCL-UHFFFAOYSA-N 427.526 4.051 0 3 IIAF COCCCN[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 2487615 IUAIHTDTRVQARL-HSZRJFAPSA-N 439.600 4.171 0 1 IIAF O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2ccccc2)CC1 13782623 DSXRNFYZQWFLRJ-UHFFFAOYSA-N 437.543 4.027 0 1 IIAF COc1cc([C@H](C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O 14973396 SEOINLCVVSFYDO-HNNXBMFYSA-N 449.642 4.090 0 1 IIAF in-vitro N=C(N)c1ccc2[nH]c(CCCCCCCCc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1 29471180 JRFGXXLXDHLUEU-UHFFFAOYSA-N 430.560 4.133 0 1 IIAF O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCOCC3)ccc2c1 36351911 HDEZHTSCIATIKF-UHFFFAOYSA-N 431.414 4.108 0 1 IIAF COc1cc(C2=NN(C(C)=O)[C@H](c3ccc(Cl)c(Cl)c3)O2)cc(OC)c1OC 40764388 ZXKUVRFHKIAHSY-IBGZPJMESA-N 425.268 4.258 0 1 IIAF COc1ccccc1CNC(=O)[C@H]1C[C@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]2N1C 59796524 VZPCDWSJPBHUQK-CYFNAFFESA-N 445.350 4.043 0 1 IIAF COc1ccc([C@@H]2C(C(=O)O)=CNC=C2C(=O)OC/C=C/c2ccccc2)cc1Cl 84653623 DOJAQNDIRBPMDC-WKOQKXSESA-N 425.868 4.144 0 1 IIAF Cc1c(Oc2ccccc2Cl)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1 101417626 KCQDKJGXIVQJDK-GJZGRUSLSA-N 449.960 4.097 0 1 IIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5scnc5C)C4)cc23)ccn1 147778707 FOOHMVMINYATPD-LJQANCHMSA-N 446.580 4.093 0 1 IIAF Cc1nc([C@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@H]2CCCCN2)sc1CO 148512993 FITIBROTOQOZHT-YLJYHZDGSA-N 444.988 4.206 0 1 IIAF COc1cc(-c2c([C@@H]3O[C@H](OC)[C@@H](C)[C@H]3C)cc(OC)c(OC)c2OC)cc(OC)c1O 206403622 JNOQQMDMFOMHER-HKBQLTRPSA-N 448.512 4.418 0 1 IIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1 586925733 IXWKKLVQLXREGN-UHFFFAOYSA-N 430.835 4.454 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(F)c(F)cc2[nH]1 586936398 MGBPZZPOBQZNQS-HNNXBMFYSA-N 425.526 4.231 0 1 IIAF CCCCCOc1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cc1Br 586966702 LOFCEYZWGGTHOX-UHFFFAOYSA-N 439.335 4.388 0 1 IIAF COc1cc2nc(COc3c(C=O)cc(Br)cc3OC)[nH]c2cc1Cl 586980023 NBUFAIJRGXYYRO-UHFFFAOYSA-N 425.666 4.388 0 1 IIAF O=c1cccc(-c2nc3c(Br)cncc3[nH]2)n1CCOc1ccccc1Cl 587064543 VIGLUJSXGVDEQQ-UHFFFAOYSA-N 445.704 4.282 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)nc-2[nH]1 587075036 BPXKJQUFNOQUEG-UHFFFAOYSA-N 447.886 4.111 0 1 IIAF O=S(=O)(c1ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1)C(F)(F)F 587076150 JTNCFNDQQPFLJJ-OAHLLOKOSA-N 429.807 4.127 0 1 IIAF Cc1cnc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc2c1 587172507 HIVHBMJKRXAHRZ-HNNXBMFYSA-N 446.530 4.040 0 1 IIAF C[C@@]1(CC(=O)NCCCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570374 INTHIBTWTZUPCY-BVAGGSTKSA-N 431.488 4.252 0 1 IIAF Nc1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587573481 CKUBCVSDFPBFEN-HOFKKMOUSA-N 435.435 4.424 0 1 IIAF CCC[C@@]1(c2cc3c(cc2N)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579814 QOOINJSMRSOWGE-DHLKQENFSA-N 433.460 4.403 0 1 IIAF CCOC(=O)c1cn(-c2c(-c3ccccc3)[nH]c3c(C(=O)O)cccc23)c(C(=O)OCC)n1 587638140 LBEDKTGEQMYIRC-UHFFFAOYSA-N 447.447 4.072 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(CC(=O)O)c3ccccc23)N1 587759425 TVOIQVMMEGYVCC-QKVFXAPYSA-N 431.305 4.425 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793322 DIRDCVJSRQSHEW-FPTDNZKUSA-N 448.332 4.197 0 1 IIAF COc1ccc(-c2cc(O)n(-c3cc(Br)cnc3Br)c2O)cc1 587940135 MTHKJFFHDXLIKO-UHFFFAOYSA-N 440.091 4.484 0 1 IIAF CC1=C(c2ccccc2)[C@]2(NCCc3ccc(C(=O)N(C)C)cc32)c2ccc(O)cc2O1 962935050 XNWRNVWHKHRGJM-MHZLTWQESA-N 426.516 4.307 0 1 IIAF COc1ccc2c(c1OC)[C@@H](c1cccnc1OC(C)C)N(C(=O)c1ccccc1N)CC2 963162763 ZAGRKKUTWOZWGP-HSZRJFAPSA-N 447.535 4.256 0 1 IIAF O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1cccc(F)c1 1772626537 IBOGUVOFSAYLOR-NRFANRHFSA-N 448.454 4.221 0 1 IIAF CC(=O)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)cc1F 1857549677 RQCFNYSZDAYVKF-UHFFFAOYSA-N 449.482 4.364 0 1 IIAF C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@H](C)[C@@H]2[C@H]1O 2356756635 XQFVJXYKFNOAAJ-OIMMZNQQSA-N 440.628 4.257 0 1 IIAF C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@H](O)CC[C@@]21C 2356777850 FFKCDLGZUKVOSI-KWIZGYOTSA-N 436.633 4.085 0 1 IIAF O=C(O)[C@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)C1c2ccccc2-c2ccccc21 13446684 KLXKXEZXOFCGRB-RUZDIDTESA-N 449.510 4.082 0 1 IIAF O=C(O)c1ccccc1Cn1nnc(-c2cccc(OCc3ccc4ccccc4n3)c2)n1 13452778 CRZGCEYTNMJWPK-UHFFFAOYSA-N 437.459 4.214 0 1 IIAF NS(=O)(=O)c1ccc([C@H](Nc2nc3ccccc3s2)C(=O)c2ccc(F)cc2)cc1 13588957 KNTSICBLNAURTI-IBGZPJMESA-N 441.509 4.119 0 1 IIAF CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Cl)c1 26657398 QPWGDXHLUSHSIJ-INIZCTEOSA-N 449.743 4.152 0 1 IIAF C[C@H]([C@@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1ccnc1)N(C)C 28344446 GNOBXZHCXJWOKL-CJAUYULYSA-N 428.536 4.254 0 1 IIAF Cc1cn(CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 35080015 DXTYLRAYPFWVTI-UHFFFAOYSA-N 426.516 4.244 0 1 IIAF COc1ccncc1-c1ccc2c(=O)c(-c3ccc(N4CC[C@@H](N(C)C)C4)nc3)coc2c1 36351583 GOBMQLOIUCACAA-LJQANCHMSA-N 442.519 4.066 0 1 IIAF O=c1c2ccccc2c(Cc2ccc3c(c2)OCO3)nn1-c1ccc(Br)cc1 40764118 HXOMXKVNMOJQNO-UHFFFAOYSA-N 435.277 4.468 0 1 IIAF O[C@H](COc1ccc(F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 43080310 DFLZWXVATHYHLB-INIZCTEOSA-N 447.856 4.221 0 1 IIAF NC(=S)Nc1cccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)c1 73164131 AEKSXDAGYHJFQQ-UHFFFAOYSA-N 449.355 4.130 0 1 IIAF COc1cc2oc(=O)c(OCCCCOc3cc(O)cc(N(C)C)c3)c(C)c2cc1OC 73240539 INGQQCBCWQDABA-UHFFFAOYSA-N 443.496 4.128 0 1 IIAF O=C(OCCCCn1c(-c2cccs2)nc2c(NCC3CC3)ncnc21)C(F)(F)F 82184737 BJDYNZGBPTVKJN-UHFFFAOYSA-N 439.463 4.262 0 1 IIAF CN[C@@H]1CCc2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2[C@H]1Cc1ccccc1 88260877 SPTCBYCVSNSCNG-CLJLJLNGSA-N 434.605 4.334 0 1 IIAF Cc1cccc(C(=O)NN2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@H](c4ccccc4)[C@H]3C2=O)c1 103130235 DGIPIXVOSCFGRT-OQQNJPJOSA-N 436.511 4.378 0 1 IIAF O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(Cl)cc2Cl)cc1 113166235 MFRWTEQLBKUFJW-UHFFFAOYSA-N 437.304 4.482 0 1 IIAF CC(C)Oc1ccc(-c2onc3c2CCc2cc(CNCCC(=O)O)ccc2-3)cc1C#N 117166862 QYCHUEYJCMHHRE-UHFFFAOYSA-N 431.492 4.330 0 1 IIAF O=C(N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1)[C@H]1CCCO1 167136655 GXOSTSAHJYMENX-ISKFKSNPSA-N 431.536 4.465 0 1 IIAF Cc1cccc(-c2[nH]c(CNC(=S)c3ccccc3F)nc2-c2ccc3ncnn3c2)n1 169335930 VPHCXQPQVJOCBW-UHFFFAOYSA-N 443.511 4.094 0 1 IIAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@]1(O)c1ccccc1F)CC2 195203378 ZIAARSYQGHGCKV-JJTGBXKASA-N 440.534 4.091 0 1 IIAF CCN(C)c1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 299875898 DRROAMXDQYDGDM-NLCWTHGUSA-N 437.544 4.308 0 1 IIAF COC(=O)c1cccc(NC(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1 586987674 QANDCNBIPHXERP-UHFFFAOYSA-N 438.439 4.120 0 1 IIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)s1 587023463 BOAQFWIRNQXUGD-UHFFFAOYSA-N 435.509 4.583 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(=O)O)nc2c1 587108689 PDGOAWMXTLZIJN-UHFFFAOYSA-N 443.175 4.496 0 1 IIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cnc3ccccc3c2[nH]1)c1ccc(F)cc1 587170710 GENYBZJUKGWARN-OAQYLSRUSA-N 432.480 4.318 0 1 IIAF CCCc1c(C(=O)c2c(CO)oc3cc(Br)cnc23)cnn1-c1ccccc1 587275972 ICVYBHZKQBJFNC-UHFFFAOYSA-N 440.297 4.452 0 1 IIAF COC(=O)[C@]1(c2c(C)[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587906 IRLXBYLTONEHQS-SQJMNOBHSA-N 429.428 4.212 0 1 IIAF CCn1ncc(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587722275 RZKNRMGRNIQHII-APBUJDDRSA-N 444.295 4.381 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808659 OCZWAXKGDZPBER-BYVOGVQKSA-N 436.321 4.184 0 1 IIAF COc1ccc2c(OC)ccc([C@@H]3N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)c2c1 962637568 MMENJBCQGMUZTI-TZIWHRDSSA-N 447.409 4.444 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2cccc(F)c2)(c2ccccc2CN2CC=CC2)N1 962897919 NXHFEXCZDXMHIV-RPLLCQBOSA-N 446.497 4.227 0 1 IIAF Cc1ccc(CC(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C(N)=O)cc1F 1857584244 GBECNWQBSGDGIY-UHFFFAOYSA-N 425.485 4.036 0 1 IIAF O=c1c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1 4238454 CBHVWLXSAIKYRZ-GOSISDBHSA-N 436.418 4.103 0 1 IIAF O=C(O)Cc1ccccc1OCC[C@H]1Oc2ccccc2N(CCCCCCF)C1=O 12358431 UALXBJPTYCHHJQ-JOCHJYFZSA-N 429.488 4.407 0 1 IIAF CCCn1cc2c(nc(NC(=O)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1 13472358 YSKVVKBTAXRUQS-UHFFFAOYSA-N 436.863 4.441 0 1 IIAF COc1ccc(COC(=O)[C@H](CC(=O)OC2CCCCCC2)NC(=O)OC(C)(C)C)cc1 13478449 SBDATYHWKDDKFH-FQEVSTJZSA-N 449.544 4.288 0 1 IIAF COc1ccc([C@H]2CC(=O)N(CC(=O)N3CCCCC3)c3ccccc3S2)cc1OC 16959701 ASIKKQDUHXLEKH-JOCHJYFZSA-N 440.565 4.286 0 1 IIAF COC(=O)c1cccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)c1 26291776 DCPKVHZIEYFPMX-UHFFFAOYSA-N 438.549 4.360 0 1 IIAF COc1cc(OC)cc(Oc2ncccc2-c2n[nH]c(N(C)c3cccc(OC)c3)n2)c1 28530131 JPDFMLSTKRASDO-UHFFFAOYSA-N 433.468 4.453 0 1 IIAF O[C@@H](COc1ccc(F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 43080307 DFLZWXVATHYHLB-MRXNPFEDSA-N 447.856 4.221 0 1 IIAF C[C@H]1CNc2c(NCC3CCCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212208 GFFUXKJUYAKZSS-ZDUSSCGKSA-N 437.371 4.344 0 1 IIAF Fc1cccc(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)c1F 84618715 PNUXVRFTINUPJH-UHFFFAOYSA-N 435.478 4.196 0 1 IIAF C/C=C/C(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 95555400 BJLROWWFQVUIIU-LXXRFIIISA-N 441.549 4.141 0 1 IIAF Cc1cc(C)c(C2=C(OC(=O)C(=O)N(C)c3ccccc3)C3(CCCC3)OC2=O)c(C)c1 103214953 YVXAXUBXKPMDLT-UHFFFAOYSA-N 433.504 4.399 0 1 IIAF C[C@@H](Oc1cc(-c2ccc3nc(C(F)(F)F)cn3c2)cc2ncccc12)[C@H]1CNC(=O)C1 147823367 HXWUPTNASFMVML-CZUORRHYSA-N 440.425 4.472 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cccc(C(=O)O)c3[nH]2)c1 587050760 QMNFPOOWJYTSSV-MDZDMXLPSA-N 426.860 4.305 0 1 IIAF CCOC(=O)C[C@@]1(c2cc(F)c(Cl)nc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587384999 KURNANMIKZZEEV-LJQANCHMSA-N 427.259 4.232 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3c(ccn3S(=O)(=O)c3ccccc3)c1)O2 587411076 XOKCPKOGLZUOKF-HSZRJFAPSA-N 432.501 4.475 0 1 IIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587513688 KZXIKQABDGPGHC-HOFKKMOUSA-N 433.548 4.355 0 1 IIAF C[C@@]1(CC(=O)NCc2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543597 CFNBPRFDYNFDDS-URXFXBBRSA-N 437.879 4.472 0 1 IIAF Cc1ccc([C@@]2(CCn3cncn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587579169 CGZLMPWELHDQHY-RCZVLFRGSA-N 427.460 4.240 0 1 IIAF C[C@H](Oc1cccnc1)[C@]1(/C=C/N(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587738740 CLMSRXDGZPJPDI-FNNJYVJTSA-N 434.353 4.256 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(CCCc3ccc(OC)c(OC)c3)nc2c1 587927776 XRRWUJYGMARIHR-UHFFFAOYSA-N 433.302 4.305 0 1 IIAF COC(=O)C[C@@H]1N=C(c2cc(Cl)ccc2Cl)c2cc(OC)ccc2-n2c(C)nnc21 653700530 WCLKKMSOALCXQV-KRWDZBQOSA-N 445.306 4.346 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2nc(-c3ccccc3)[nH]c2Cl)N1 962642795 RENNRXYUIPTTID-WFASDCNBSA-N 437.805 4.317 0 1 IIAF CNC(=O)c1cc([C@@]2(c3ccc(F)cc3F)c3ccc(F)cc3C[C@@H]3CCCN32)c[nH]1 963107725 SMYSQYNADZRNSV-UUOWRZLLSA-N 425.454 4.104 0 1 IIAF CCOC(=O)CC[C@@]1(c2cc(C)cc(Br)c2)NCCc2c(C(=O)O)cccc21 963130125 IHUAOEHDGJYHCY-QFIPXVFZSA-N 446.341 4.188 0 1 IIAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCN(C(=O)OCc1ccccc1)C[C@@H]2C(=O)O 963232272 RGUVYEAHJWUPNZ-GVCORALISA-N 436.552 4.282 0 1 IIAF COc1ccc(Cl)c2c1CCN[C@@]2(C)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 963256834 FZXUMKCWYJPQSZ-QHCPKHFHSA-N 449.016 4.178 0 1 IIAF COc1ccc([C@@H](NC(=O)c2ccc(O)nc2)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1 1857754808 UKBDCMASILOVDE-JOCHJYFZSA-N 433.508 4.203 0 1 IIAF CCCc1nnc(C[C@@H]2C[C@@H](C(C)C)[C@@H](CN3CCN(c4ncccn4)CC3)C=C2C)o1 2356300735 NWKLHQWDOMXUHM-BDTNDASRSA-N 438.620 4.031 0 1 IIAF CC=C(C)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)C1CCCCC1 2356321522 WANDESKVBBCUPT-SQJMNOBHSA-N 442.508 4.143 0 1 IIAF CC(=CC=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C)[C@@H]1O[C@@H](C)[C@@](C)(O)C=C1C 2356704959 OIAYQCKIWDEKOE-FWSGRXLESA-N 426.553 4.243 0 1 IIAF O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(C(=O)[C@@H]2CCCCO2)CC1 12075698 TVWIRSDBJDRHJH-QFIPXVFZSA-N 433.508 4.241 0 1 IIAF CCN(CCCCO)C(=O)N(CC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682608 HLBZTKNWROADNW-UHFFFAOYSA-N 430.389 4.040 0 1 IIAF COc1ccc([C@H](CC(=O)Nc2cccc(C)n2)N2Cc3ccccc3C2=O)cc1OC 20561008 OEJXYAKMUUFPMI-FQEVSTJZSA-N 431.492 4.133 0 1 IIAF CC(C)Oc1cc(-c2ccc(C[C@H](CO)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O 40845829 VNZAIVDVMJBVIU-NOZRDPDXSA-N 449.547 4.066 0 1 IIAF CCCCN(Cc1ccccc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40916143 HTECLVGPBIKBCN-QFIPXVFZSA-N 434.918 4.400 0 1 IIAF O=c1[nH]c(SCCc2ccccc2)nc(Cc2ccccc2)c1I 49088973 CVIZIBJGOYMSKD-UHFFFAOYSA-N 448.329 4.300 0 1 IIAF OC(c1cnc(N2CCN(c3cccc(Cl)c3)CC2)s1)(C(F)(F)F)C(F)(F)F 64527970 SAWDHXHDUWKJIJ-UHFFFAOYSA-N 445.816 4.435 0 1 IIAF O=C(O)C[C@](O)(C[C@@H](O)CCCCCn1c2ccccc2c2cc(Cl)ccc21)C(=O)O 95552847 KJIAELTUVJBPAN-QMHKHESXSA-N 447.915 4.050 0 1 IIAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1[C@H](O)C1CC1 220095675 BHJUBKASSJEGOB-OAQYLSRUSA-N 438.553 4.490 0 1 IIAF CC(C)C[C@H](NC(=O)Cn1ccc2cc(-c3cnc4ccccc4c3)ccc21)c1nn[nH]n1 299833219 MHNQUODQQGVIFY-QFIPXVFZSA-N 439.523 4.273 0 1 IIAF Nc1ncc2c(n1)C[C@@H](c1ccco1)c1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586987305 MUWPMNCVOKKYTE-AWEZNQCLSA-N 432.439 4.472 0 1 IIAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(Br)cc(F)c2[nH]1 587258989 CBWKICWYLPFRJF-HNNXBMFYSA-N 435.297 4.171 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)c(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558191 RDAIECDZAUDXCU-MBSDFSHPSA-N 444.361 4.230 0 1 IIAF CN(C)c1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587572516 PQGJBTKWBNFJHG-RDGATRHJSA-N 432.476 4.207 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(Cl)nn3)CC2)N1 587704550 JHOZSENFHJMNMM-LLVKDONJSA-N 425.733 4.062 0 1 IIAF COC(=O)c1cccc2c1c([C@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)cn2C 587755219 GWKAUSCYPWUZHD-PRWKNARSSA-N 431.305 4.490 0 1 IIAF COc1ccc([C@]2(CCn3cncn3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587762675 ZIWBLQZQPNASSL-SZNDQCEHSA-N 445.336 4.056 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cc4c(cc3nc2O)OCO4)N1 587778381 MQHLDXMKMFLPCQ-UGZDLDLSSA-N 431.261 4.194 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(CCCc3ccc(OC)cc3OC)nc2c1 587928884 ORETURNWVLWGPB-UHFFFAOYSA-N 433.302 4.305 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCc4cccc(OC)c4)[nH]c3c2)cc1 587932004 SWZDONZQXZCQCI-UHFFFAOYSA-N 437.521 4.166 0 1 IIAF COc1cnc(Cl)nc1-c1ccc2c(c1)CC[C@H](C)N2C(=O)c1ccc(O)cc1O 653680378 AUJRIOZTXXHUGR-LBPRGKRZSA-N 425.872 4.198 0 1 IIAF CC(=O)c1ccc2c(c1)[C@@]1(CCCc3oc(C)nc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962618763 FLLPADIFGUJHPE-MHECFPHRSA-N 440.496 4.012 0 1 IIAF Cc1cc(C)cc([C@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962718020 YEIZLAPIGAEXSU-NQIIRXRSSA-N 439.405 4.169 0 1 IIAF CO[C@H]1C[C@H](Oc2cc(F)c(F)c(-c3ccc4c(c3)CC[C@H](CCc3nn[nH]n3)O4)c2)C1 1772655524 IYHNHEJRTXTPSB-BRWVUGGUSA-N 442.466 4.028 0 1 IIAF Cc1ccc(CC(=O)Nc2ccc(Oc3cccc(Cl)c3)c(S(N)(=O)=O)c2)cc1 1857552045 TVRYXXFUUPSXKL-UHFFFAOYSA-N 430.913 4.269 0 1 IIAF COc1ccn2nc(C)c(C(=O)NCc3ncc(-c4ccc(OC(F)(F)F)cc4)o3)c2c1 1857588959 NCAYJSIAHVWLHP-UHFFFAOYSA-N 446.385 4.135 0 1 IIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)c1 767240 IYYFXVKOOGOLFF-ILBGXUMGSA-N 430.504 4.155 0 1 IIAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4054051 WXDYGMUHKRKTHS-SONWIMMPSA-N 430.504 4.027 0 1 IIAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccncc3)CCCC2)C(=O)O)cc1 13445330 KQRHUHXZMSKRIA-QHCPKHFHSA-N 444.531 4.381 0 1 IIAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCC(C)C)CC(=O)N21 15954034 SQQHPQJRPCDOMT-ATIYNZHBSA-N 445.563 4.298 0 1 IIAF biogenic CCN(CC)CCNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1 16052129 OAILDJYOGMMAOQ-UHFFFAOYSA-N 431.544 4.327 0 1 IIAF in-vitro CN(C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1 28005998 NQKPDYHOHCZLJS-XMMPIXPASA-N 447.970 4.192 0 1 IIAF COc1cc(Nc2ccncc2-c2n[nH]c(Nc3ccc4c(c3)OCO4)n2)cc(OC)c1 28530008 QOTWHBPGAVDVLN-UHFFFAOYSA-N 432.440 4.100 0 1 IIAF CCSc1ccc2c(cc1=O)[C@H](NC(=O)OC)CCc1cc(OC)c(OC)c(OC)c1-2 29232307 JFUMMHWZVBSGRC-MRXNPFEDSA-N 445.537 4.195 0 1 IIAF CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 71329698 OTZRAYGBFWZKMX-ANPORSIMSA-N 439.618 4.311 0 1 IIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)Cc1ccccc1 95708302 NIUKXYPSENZWPA-ZYLNGJIFSA-N 449.595 4.001 0 1 IIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(C(C)(C)C)cc21 96282246 OJNXNMKDWSYHGD-CCDWMCETSA-N 444.566 4.338 0 1 IIAF Cc1cc(C)n2nc(SCc3nnc(SCc4c(F)cccc4F)s3)nc2n1 96927707 JQABKHYMOWFNPR-UHFFFAOYSA-N 436.538 4.455 0 1 IIAF O=C(Cc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccc1)C2 101271158 HZQLNXDJFKJNFQ-QZTJIDSGSA-N 437.483 4.244 0 1 IIAF CCOc1cc(C/N=c2/c(-c3ccc(Cl)cc3)c(O)c2=O)cc(OCC)c1OCC 103536472 KXYCKLHAIIKRPJ-QQTULTPQSA-N 429.900 4.245 0 1 IIAF COc1ccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)cc1OC 148935694 UIRNWUDFJVVKID-UHFFFAOYSA-N 442.468 4.178 0 1 IIAF CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([C@@H]2C[C@@H]2N)cc1 149374877 WHQIXYSISIAXMR-SDHOMARFSA-N 443.547 4.002 0 1 IIAF COc1cc(OC)c([C@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)c(OC)c1 167738763 GNLURNURWXRIRN-MRXNPFEDSA-N 425.403 4.475 0 1 IIAF CN(C)C(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587028496 YPAVCUPUSMAFNH-DQLDELGASA-N 436.581 4.401 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(C(=O)c3ccc(F)cc3)CC2)N1 587735095 PBRVKWPVVDKINI-CYBMUJFWSA-N 435.312 4.393 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)(c2ccc3c(c2)OCO3)N1 587738747 CMKHMSXJLCIUNM-OJDJMKEPSA-N 433.321 4.170 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587742462 LAVMQPWWHCFPTK-VOJFVSQTSA-N 436.325 4.376 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OC(=O)c3ccnn3C)c2)N1 587761720 VCOFSNVIRTZBSG-MPBGBICISA-N 444.304 4.165 0 1 IIAF Cc1nc2scc(C3CC3)n2c1[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962630537 FDNFSXZWLTXIPS-GBXCKJPGSA-N 432.549 4.318 0 1 IIAF COc1ccc([C@]2(C(C)C)NCCc3ccc(C(=O)N(C)C)cc32)c(Br)c1 962922751 HCSVBWUQJWSHRS-QFIPXVFZSA-N 431.374 4.205 0 1 IIAF Cc1ccc(-n2nccn2)c(C(=O)N[C@@H]2CCC[C@H]2Cc2ccc(C(F)(F)F)cn2)c1 1772571505 JZZVVOYXYUGHND-HNAYVOBHSA-N 429.446 4.131 0 1 IIAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(CCF)[C@H]2CCC[C@H](N3CCCC3)[C@H]21 1857534382 YKDWKBQJHHMVMR-JAXLGGSGSA-N 442.406 4.035 0 1 IIAF CC[C@H](C)n1nc(C)c2c1NC(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1 1857557494 PITWDDYFZTVKRG-RXYZOABWSA-N 434.515 4.493 0 1 IIAF CC(=CC=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C)[C@@H]1O[C@@H](C)[C@](C)(O)C=C1C 2356704961 OIAYQCKIWDEKOE-VGWQLFKWSA-N 426.553 4.243 0 1 IIAF O=C(NCc1ccccc1)c1cc([C@@H]2CCCN(C(=O)CCCc3ccccc3)C2)on1 61907234 ZLIDKQAQOPDHKH-JOCHJYFZSA-N 431.536 4.334 0 3 IIAF CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(N)=O)ccc2O1 758504 FKDMEIAZYUIDEI-RBBKRZOGSA-N 436.552 4.028 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)N(C)C 771575 LQICHJSWSDGEBF-HKUYNNGSSA-N 435.293 4.167 0 1 IIAF C[C@@H]1C(=O)N([C@@H](C(=O)NCC2CCCCC2)c2ccccc2)[C@@H]1C(=O)OCc1ccccc1 28525130 TXRQESYWCLCPTM-WDJPJFJCSA-N 448.563 4.015 0 1 IIAF COc1ccccc1COc1ccc(Br)cc1Cn1nc(C(=O)O)cc1C 40567020 DZOLIOOSQOWBAR-UHFFFAOYSA-N 431.286 4.288 0 1 IIAF C[C@H]1C(=O)N(c2ccc([S@](=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12 71318622 FMMBZSGUGDMZPC-CQMWEUJXSA-N 447.438 4.220 0 1 IIAF C[C@H](CNC1CCC1)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72180007 XWBMANYPQKGJFZ-BZNIZROVSA-N 435.412 4.426 0 1 IIAF Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(O)cc2n1-c1ccccc1 72181542 YHXAIWINNKJAHF-UHFFFAOYSA-N 442.519 4.186 0 1 IIAF CC1CCN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc(F)cc3)n2)CC1 82140054 FECQMMXARYJWPV-UHFFFAOYSA-N 448.498 4.178 0 1 IIAF O=C(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1Cl 95894653 SIBKUGQEZAGQEJ-RJGXRXQPSA-N 447.922 4.361 0 1 IIAF COc1cc([C@H]2/C(=C(\O)OC3CCCCC3)C(C)=Nc3ncnn32)cc(OC)c1OC 104060410 GVJBZWMVQIABOD-PMIVHWTLSA-N 428.489 4.118 0 1 IIAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccc(Cl)cc2O1 143606423 ADAPAKZUQJEETO-GOSISDBHSA-N 444.919 4.104 0 1 IIAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCC2CCN(C(C)C)CC2)cc1 199940415 ISHBHOMLOPIRLV-UHFFFAOYSA-N 446.661 4.305 0 1 IIAF O=C(NC[C@@H](c1cnc(C2CC2)nc1)N1CCC(F)(F)CC1)c1c(F)cccc1Cl 207676685 IHDBOBNECYYTAS-KRWDZBQOSA-N 438.881 4.349 0 1 IIAF CC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O 210403087 DHLRIDCQMQODSD-JOCHJYFZSA-N 448.958 4.280 0 1 IIAF Cc1cc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)n[nH]1 223695291 KVBDVOXXCYIIFI-SFHVURJKSA-N 441.564 4.434 0 1 IIAF CC(C)c1ccc(CN2c3ccccc3N(CCCC(=O)N3CCCC3)S2(=O)=O)cc1 299871934 ZMWMUVKUOXDKLW-UHFFFAOYSA-N 441.597 4.284 0 1 IIAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 586941008 MKMHPYVUBGFFJO-VOTSOKGWSA-N 446.401 4.011 0 1 IIAF C[C@@]1(c2ncncc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587321316 IVBXDWXOWAQTHF-FXAWDEMLSA-N 429.245 4.358 0 1 IIAF CCOC(=O)C1CCN(c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cn2)CC1 587514911 QJLKBMQJRLOPKS-HSZRJFAPSA-N 434.536 4.446 0 1 IIAF O=C(CNc1ccc(F)cc1F)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655702 OPVZKAKWLNFWBC-UHFFFAOYSA-N 427.357 4.372 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)cc(C(=O)O)n2C)N1 587677851 JDPBCGGXKBQNRC-JKYUHCHBSA-N 446.114 4.011 0 1 IIAF CCOC(=O)CCC[C@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587775331 ZFHGQGDXZWCWKC-SPLOXXLWSA-N 435.337 4.494 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cc4c(cc3nc2O)OCCO4)N1 587777280 GMNYDKSOYUMXKV-SBKAZYGRSA-N 445.288 4.237 0 1 IIAF O=C(COc1ccc(C(=O)c2cc(F)ccc2Br)cc1)Nc1cccnc1 653786124 ZUIZBOPGEGXBIA-UHFFFAOYSA-N 429.245 4.232 0 1 IIAF COc1ccc2[nH]c3c(c2c1)C[C@@]1(CC3)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962645063 UKMXAXNIJVXOGU-IFMALSPDSA-N 446.425 4.058 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2ccc(N3CCCCC3)nc2)N1 962929838 UVGIKMJRYUDDOI-ZCYQVOJMSA-N 445.519 4.258 0 1 IIAF Cc1c([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cnn1C(C)C 963416314 OGPSOSLOLVDJCS-UPVQGACJSA-N 442.519 4.495 0 1 IIAF COC(=O)[C@H]1Cc2ccccc2[C@@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963818914 VBLQFMZXDAFUSY-UFHPHHKVSA-N 438.527 4.482 0 1 IIAF COc1cccc(Cc2cc(C)nn([C@@H](C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1OC 1857548752 POPSVOIOQBJNRZ-HNNXBMFYSA-N 441.915 4.013 0 1 IIAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@H](NC(=O)CC(C)(C)C)[C@@H]2c2cccs2)cc1 2356449752 WYAGPHRQJNAVEB-IMSXRSKXSA-N 444.597 4.016 0 1 IIAF CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2ccc(O)c(Cl)c2)CC1 95665453 RPMDZCDHJZIPPJ-UHFFFAOYSA-N 431.916 4.300 0 3 IIAF COc1c([C@@H]2COc3cc4c(cc3C2=O)C[C@@H](O)C(C)(C)O4)ccc2c1CCC(C)(C)O2 3197606 NMWLIIRACAPWHT-PGRDOPGGSA-N 438.520 4.232 0 1 IIAF biogenic,in-vitro Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 12031357 HPWOCKHELABSFZ-SFHVURJKSA-N 448.548 4.221 0 1 IIAF CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1-c1ccccc1 13583846 VUTBNZBZLZDGMS-IBGZPJMESA-N 440.544 4.245 0 1 IIAF O=C(O)c1ccc2c(c1)[C@@H](SCCNC(=O)c1ccccc1O)c1ccccc1CO2 13726997 RQWKDIZMDQZESJ-QFIPXVFZSA-N 435.501 4.235 0 1 IIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H]2OC[C@@]2(CCCCc2ccccc2)C[C@@H]3[C@@H]1C5 26003347 XGNOSTNMNVXBPR-LVIZXVFOSA-N 431.576 4.469 0 1 IIAF CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cccc(O[C@H]5CCOC5)c4)CC3)[C@@H]1C2 28708701 CAVVRABXRIPBJE-IGKWTDBASA-N 439.600 4.433 0 1 IIAF CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)OC)s1 28827352 OOUQMNMVOKCSIZ-RYRKJORJSA-N 441.638 4.082 0 1 IIAF CC(=O)N1CCc2cccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)c21 35827414 AXFOAOQEXCRCKM-UHFFFAOYSA-N 431.458 4.470 0 1 IIAF CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1 35827871 LQBNFRZCEVSSNL-UHFFFAOYSA-N 448.976 4.305 0 1 IIAF Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)n4)CC3)CC2)c1 53314426 PBQPCCMEDMVKBH-UHFFFAOYSA-N 435.660 4.203 0 1 IIAF Cc1[nH]c2c(c1C(=O)NCCc1ccccn1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21 96284772 OIXCGPYMAZCOHK-PYCFMQQDSA-N 430.483 4.029 0 1 IIAF CCN(C[C@@H]1CCCN1C)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 169339385 GGHAOUWDOPMHRX-ZDUSSCGKSA-N 442.400 4.125 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cnc(N)nc21 169707810 ZJGWNGRVSUFGBL-UHFFFAOYSA-N 448.914 4.055 0 1 IIAF CC1=NC(=O)N[C@@H](c2ccc(OCCCOc3cc(C)nc4ccccc34)cc2)[C@H]1C(=O)O 169720034 CEAPOXDTZKEKFC-GOTSBHOMSA-N 447.491 4.317 0 1 IIAF C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3cccc(F)c3)cc2)CC1 217829331 NYHDIVHJQYENSX-UHFFFAOYSA-N 447.514 4.494 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(Br)o4)nc3c2)cc1 587007444 XYKSJHKQINMHHQ-UHFFFAOYSA-N 448.298 4.395 0 1 IIAF O=C(c1ccc(Br)c(F)c1)c1c(CO)oc2cc(Br)cnc12 587275631 CQEPCYDTHUYTSC-UHFFFAOYSA-N 429.039 4.215 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccccn1)(c1cc(Br)ccc1N)[C@@H](C2)C3=O 587417103 IQJHTOFBMDPZGU-AOMKIAJQSA-N 437.293 4.126 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C(=O)O)Oc2ccc(Br)cc21 587457712 BLCZJLGVXBLXQK-WIYYLYMNSA-N 447.281 4.204 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(OC(F)(F)F)cccc12 587719251 KXTJDKCBEMNYEZ-QPFGOUBPSA-N 445.210 4.217 0 1 IIAF COc1ccc([C@]2(C[C@H](C)C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587810783 UPQZEIJPBZRKOO-QRQYBIJMSA-N 436.321 4.485 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cncc(Br)c1 587860940 GLRWYUARMMSETA-UHFFFAOYSA-N 426.192 4.424 0 1 IIAF CN1CCc2c(Br)cccc2[C@@H]1c1sc(N2CCC(=O)CC2)nc1Cl 963289442 NCJNXJQTEOPOAX-OAHLLOKOSA-N 440.794 4.306 0 1 IIAF COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC[C@@H]1CC(=O)N1 1857758932 YLXAVKAGODUILD-NRFANRHFSA-N 446.547 4.236 0 1 IIAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@]4(O)[C@H]5CC(=O)[C@@H]6CC(=O)CC[C@@]6(C)[C@@H]5C[C@@H]4[C@@H]3CN2C1 2356851668 QIIPLDGFOSWORQ-CCDOLDCSSA-N 427.629 4.095 0 1 IIAF O=C(C(=O)N1CCC(CNC(=O)c2sc3ccccc3c2Cl)CC1)c1cccs1 199720592 RPQVETJKRZLQGA-UHFFFAOYSA-N 446.981 4.468 0 3 IIAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](CO)[C@H](C)CC)cc1 4055926 BQRONNANVPSROT-XWZAUIMXSA-N 444.959 4.354 0 1 IIAF COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(-c4ccc(Cl)cc4)n[nH]c3n2)cc1 20135116 DGOUBHVOHSLMPT-UHFFFAOYSA-N 448.910 4.426 0 1 IIAF CN1c2ccccc2C(c2ccccc2F)=NC[C@H]1CNC(=O)Cc1c[nH]c2ccccc12 27520912 BAYFEFXAUQUWCZ-LJQANCHMSA-N 440.522 4.322 0 1 IIAF COc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)cc1 49055411 OIKXKFYHQLAZPA-UHFFFAOYSA-N 427.541 4.267 0 1 IIAF COc1ccc(NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C(=O)O)c2C)cc1 53298317 VMAAFUOXTWPYRN-YVLHZVERSA-N 432.436 4.167 0 1 IIAF CCOC1(F)CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@]21N=C(N)N(C)O1 146793497 BBCURAZRWRCUAL-DDJHWDJXSA-N 434.515 4.389 0 1 IIAF C[C@H]1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN(Cc2ccccc2F)C1 147816302 LPAUNNGLUIYSCE-LAUBAEHRSA-N 443.526 4.404 0 1 IIAF COCc1ccccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696175 YCIYEYVXMRFOCL-VXKWHMMOSA-N 425.550 4.443 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299878814 JTVTVNRCIMBDLK-GZGNHOFSSA-N 430.504 4.027 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)nc2[nH]1 586938712 QUCJXUAFZLTVMI-AWEZNQCLSA-N 443.754 4.049 0 1 IIAF CN(C)S(=O)(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586993308 FQKDLKMUVXOAFN-UHFFFAOYSA-N 430.485 4.069 0 1 IIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OCCCO4)[C@@H]2CCCO[C@@H]2C1(C)C 587239721 NWHXBAVOHFJLHO-PBPZHQAMSA-N 443.544 4.279 0 1 IIAF CCOCCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587340930 UVJDNFFZISBZRQ-JYFHCDHNSA-N 447.462 4.169 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N3CCCCC3)cc1)CC2=O 587491060 ICJVXRXOXKGTKN-DEOSSOPVSA-N 443.565 4.400 0 1 IIAF Cc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c2c(C)noc2n1 587655937 ITXYNAJTMMEASD-UHFFFAOYSA-N 432.386 4.183 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=S)NCc3ccco3)c(=O)c3ccccc23)c(O)c1 587671545 ZLSAOGDVOOGIID-UHFFFAOYSA-N 448.548 4.131 0 1 IIAF Cc1c(C(=O)C[C@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587704676 JHUJNRJMEDIYJL-XYZCENFISA-N 448.258 4.195 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccccc2NC(=O)CCC(=O)O)N1 587742041 JCPXDEZFMPLQRZ-LAJNKCICSA-N 449.320 4.189 0 1 IIAF CCOC(=O)CCC[C@@]1(CC(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800699 YKHRTJRYJWAELF-RBZFPXEDSA-N 444.341 4.004 0 1 IIAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4ccc(I)cc4[nH]1)(C3)C2 587949891 DZWUULPGRCLDPI-NFAYLAGKSA-N 436.293 4.321 0 1 IIAF CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(CO[C@H]2CCCCO2)cc(C(=O)O)c1 653699254 OFUZQPZEKVXSMR-QFIPXVFZSA-N 441.480 4.282 0 1 IIAF CCn1ncc(-c2nn(-c3ccccc3)cc2[C@@H]2NCCc3c2c(C(C)C)nn3C)c1C 962921431 NONKPADQUJDXSD-VWLOTQADSA-N 429.572 4.156 0 1 IIAF COc1ccc(C(=O)C[C@@]2(C(F)(F)F)NCCc3cnc4c(OC)cccc4c32)cc1 963061653 XMAYTEHUSZJEBH-JOCHJYFZSA-N 430.426 4.428 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cccc(OC)c1OC)c1ncccc1C 963614195 WVAAHHQJTABTMJ-MRDQGFSESA-N 434.536 4.251 0 1 IIAF COc1ccc(-c2ccccc2S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1 1857555330 CEESSRJNCNYVFG-UHFFFAOYSA-N 428.598 4.247 0 1 IIAF COCCN(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1 1857592585 JIHRBVQDDVFTLO-UHFFFAOYSA-N 427.497 4.190 0 1 IIAF CNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1 1857645153 FYJOSILIUWNOBY-UHFFFAOYSA-N 447.472 4.465 0 1 IIAF N=c1[nH]c2cc(-c3ccccc3)cc(-c3cccc(C(=O)O)c3)c2c(=O)n1C[C@H]1CCCO1 1857653806 YZGHWKNHLHTVCA-HXUWFJFHSA-N 441.487 4.020 0 1 IIAF Cc1ccc2c(=O)n3c(nc2c1)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(Cl)cc1-3 61949263 UOQWZAQPGPQKGA-HXUWFJFHSA-N 431.879 4.080 0 3 IIAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](N3CCCCC3)[C@H]2C)OCO4)cc(OC)c1O 105524125 VBMAFJMJCVORJE-PINLKFFASA-N 427.497 4.111 0 3 IIAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 772937 BRJGHBIWYRJWGT-WPYKKVEZSA-N 438.886 4.421 0 1 IIAF CCS(=O)(=O)Nc1cccc([C@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 13761611 NGAVDUHEDAGRSG-HXUWFJFHSA-N 431.554 4.308 0 1 IIAF O[C@@H](CNCC1CCN(CCC(F)(F)F)CC1)COc1cccc2[nH]c3ccccc3c12 13819005 KYEXTNNLWDSEAZ-SFHVURJKSA-N 449.517 4.315 0 1 IIAF Clc1ccc2c(c1Nc1ccnc(Nc3ccc(N4CCOCC4)cc3)n1)OCO2 29042998 MYFOTLHQMXVWQX-UHFFFAOYSA-N 425.876 4.183 0 1 IIAF CC(C)Oc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O 40379451 KUTLABBTBPWHLG-KOSHJBKYSA-N 434.536 4.488 0 1 IIAF C[C@H]1CN(CCCn2c3ccccc3c3ccc(C(=O)CCCN(C)C)cc32)C[C@@H](C)N1 45168312 RUPOZJBDSZREHC-OYRHEFFESA-N 434.628 4.391 0 1 IIAF O=C(O)c1cn(Cc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2cccc(F)c2c1=O 45368511 LEPJIKBAIBAJEH-UHFFFAOYSA-N 431.345 4.092 0 1 IIAF C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@H](C[C@@H](O)c2ccccc2)S1(=O)=O 62224263 SUODWKMMJQIJQB-RVHYNSKXSA-N 431.945 4.065 0 1 IIAF COc1ccccc1OCCN1C[C@H](COc2ccc3[nH]c4ccccc4c3c2)OCC1=O 96939475 LHORLMYAKDMTSB-LJQANCHMSA-N 446.503 4.015 0 1 IIAF COc1cccc(CN(CC2CCC(C(=O)O)CC2)S(=O)(=O)c2ccc(C)cc2)c1 116673534 UMYOESGWZRLFFO-UHFFFAOYSA-N 431.554 4.086 0 1 IIAF Cc1cnnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1 139584347 YHZPMSJNFKZYKK-UHFFFAOYSA-N 426.402 4.451 0 1 IIAF COc1ccc(CN2CCN([C@H](c3ccc(OC)cc3)[C@@H](O)c3ccccc3)CC2)cc1 169331412 WHOFKIKFAUGCCF-SXOMAYOGSA-N 432.564 4.296 0 1 IIAF CNC(=O)C1=C(C)[C@@H]2Sc3ccccc3N=C2[C@H](C(=O)NC)[C@@H]1c1ccc(Cl)cc1 169720533 AMMLKIWBHFQDSL-SBHAEUEKSA-N 439.968 4.109 0 1 IIAF O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cccc4c3OCO4)cc2)c1 205632140 NXMLHYLZPBZBIZ-QFIPXVFZSA-N 445.471 4.351 0 1 IIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1ncc(-c2ccc(Cl)cc2)o1 218193724 SDTNROJHSVEFHF-GWCFXTLKSA-N 435.818 4.392 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(Cl)ccnc3[nH]2)c1 586928983 PHLKTVDFCOTKPV-UHFFFAOYSA-N 447.992 4.299 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3cccc(-c4csc(N)n4)c3)nc2c1 587021508 MUWBUXIZXSOCIR-UHFFFAOYSA-N 429.299 4.485 0 1 IIAF Nc1ccc(-c2ccc3nc(-c4cncc(I)c4)[nH]c3c2)cc1N 587184275 HNIGKXAJVODXRA-UHFFFAOYSA-N 427.249 4.061 0 1 IIAF O=C(O)Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2ccccc2)n1 587582805 RDQGUXYMMBCFPX-OFVILXPXSA-N 442.427 4.043 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNc3nc(Br)ccc32)N1 587681055 KBBDIJZNVOZJTD-VVVCHXIZSA-N 441.142 4.339 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)([C@@H]2C(=O)[C@@]3(C)CC[C@H]2C3(C)C)N1 587826543 HXDUYUZTEFJBQQ-HYHHXYBQSA-N 438.337 4.044 0 1 IIAF O=C1Nc2cc(F)c(Br)cc2[C@@]12c1ccsc1CCN2Cc1cccnc1 962993407 BGUSTOGIKIGOSB-FQEVSTJZSA-N 444.329 4.299 0 1 IIAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC[C@@H]3CCO3)c12 1772577573 LVBYHBWUWBGNCF-INIZCTEOSA-N 430.505 4.348 0 1 IIAF CNCCN(C)C(=O)[C@H](C)C1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1857751212 KGPLDOIMINISSS-OAJAYLTCSA-N 440.584 4.205 0 1 IIAF CCN(CCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1N(C)C 1857759575 JPZASVYGMGJSDV-UHFFFAOYSA-N 429.586 4.058 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](C)CC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356508402 GRWOJBMSRFQRMT-JDORSLCVSA-N 428.481 4.472 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@H]1[C@@H]3[C@@H](OC(C)=O)CC[C@@]3(C)CC[C@@H]12 2356530532 OJSAVMGAXLXWAY-NPIPXBFBSA-N 434.573 4.434 0 1 IIAF O=C(CN1c2c(sc3ccccc23)C(=O)NS1(=O)=O)c1ccc(-c2ccccc2)cc1 587600 WBSCQMWXDKVNIY-UHFFFAOYSA-N 448.525 4.246 0 1 IIAF Cc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3ccsc3c2=O)cc1C 2925209 GUWLCHCXSFQSBF-UHFFFAOYSA-N 428.564 4.251 0 1 IIAF Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](C)C(=O)O)c(C)c3cc2c1-c1ccccc1 15955441 YDIVDHURCZICIL-CQSZACIVSA-N 433.460 4.345 0 1 IIAF biogenic CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CSC[C@@H]3[C@@H]2c2ccccc2)CC1 29308261 VFUDBKCHSYKJLA-HSKFNCJTSA-N 446.664 4.483 0 1 IIAF CC(=O)c1ccc(-c2cccc(-n3cc(C(=O)NC(C)C)c(=O)c4cccnc43)c2)cc1 34232712 XBGUWPHCZXONHE-UHFFFAOYSA-N 425.488 4.394 0 1 IIAF O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc(OC(F)(F)F)c1 38210483 NGTRDQLYPIUJOA-FQEVSTJZSA-N 439.393 4.131 0 1 IIAF O=C(Cc1cccc(Cl)c1)NCc1ccc(-c2nc(C(=O)N3CCCCC3)co2)cc1 40568665 XYZSBEXPRJLIAT-UHFFFAOYSA-N 437.927 4.480 0 1 IIAF Cc1ncsc1C(=O)N1CC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)C1 72101259 HTHFJGMYVRRFSI-GOSISDBHSA-N 432.471 4.069 0 1 IIAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 88261161 SZVZDVDVQWZJRP-RPWUZVMVSA-N 447.044 4.202 0 1 IIAF O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(C(=O)O)cc31)c1ccccc1CO2 100641931 XSDCVQAVPZLUKH-DJKKODMXSA-N 426.428 4.457 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(F)c2)[C@@]12C(=O)Nc1ccccc12 141126753 KVAGGNIIMMROJC-OTNCWRBYSA-N 432.451 4.140 0 1 IIAF CC1=NN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)C(=O)/C1=N\Nc1ccc(Cl)cc1 205257625 QTKZHZSJRZEUMS-ITYLOYPMSA-N 441.278 4.210 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cccc(O)c1 299882451 PTSWUAIZRZZLOD-XWAJMFIASA-N 439.508 4.331 0 1 IIAF O=S(=O)(NCc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc(Br)s1 586943293 YYSLZCWDTXAAOO-UHFFFAOYSA-N 441.159 4.172 0 1 IIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccnc(Br)c2[nH]1 587002076 JEMJFQZYWWZPPE-NSHDSACASA-N 435.123 4.207 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc4c(cc3[nH]2)OCCO4)c1 587050194 VZFBFPHDMHCCLD-UHFFFAOYSA-N 442.903 4.297 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3cccc(C(=O)O)c3[nH]2)[C@H]1c1ccccc1Cl 587063406 URHGVGOTHSOXNZ-MGPUTAFESA-N 427.888 4.008 0 1 IIAF C=CN1CC[C@H]([C@]2(c3ccccn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587337870 BSCANVLJQJRTSP-VAPDBKPJSA-N 444.462 4.173 0 1 IIAF CCOC(=O)c1nocc1[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347078 OEJCBLNMOKHIQB-RDPSFJRHSA-N 437.423 4.360 0 1 IIAF CCOC(=O)[C@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348207 QTUOAZBGAVFBGO-PXDATVDWSA-N 446.434 4.225 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1nc(N(C)C)n(-c4ccc(F)cc4)c1Cl)[C@@H](C2)C3=O 587426223 BCBHGCHKPGZMAE-YWZLYKJASA-N 427.863 4.228 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587551129 DKSODBQIEMSTAK-NZQKXSOJSA-N 439.851 4.251 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587582460 LIBHBPMPHYASLD-VQPPSCEASA-N 425.481 4.370 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC3(CCN3C(=O)OC(C)(C)C)C2)N1 587776204 VRKNJDHBXQDNSG-ASVYPPMBSA-N 425.342 4.491 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1nn(C)c(=O)c2ccccc12 587860455 XENAAVQTVNBGJS-UHFFFAOYSA-N 443.290 4.191 0 1 IIAF O=C1OCC[C@H]1Oc1cccc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1 962947903 CRMNIPTWKAMKMH-RTWAWAEBSA-N 447.453 4.141 0 1 IIAF CC(=O)Oc1ccccc1[C@]1(c2ccccc2C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963032792 SVMUHMKDHCVZTO-WINIVTDRSA-N 426.516 4.266 0 1 IIAF CC[C@H](C)[C@H](NC)C(=O)Nc1ccn2cc(-c3cc(Cl)c(OC)cc3OC)nc2c1 1857610122 WRDXHUNSVPUWCR-ZSEKCTLFSA-N 430.936 4.245 0 1 IIAF COC(=O)C1(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 12726506 KBGKBYKTUJJNAG-KRWDZBQOSA-N 436.936 4.413 0 3 IIAF CCc1cccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 12874877 RXPSHUKQFRKDLW-JOCHJYFZSA-N 449.580 4.333 0 3 IIAF O=C(N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1 13828890 KEDXSWKPXMGGJV-CCDWMCETSA-N 444.531 4.379 0 3 IIAF O=C(NCc1ccc2c(c1)OCO2)c1ccc(C[S@@](=O)Cc2ccc(Cl)cc2)o1 15943607 LRVAEWDOXXWJAS-GDLZYMKVSA-N 431.897 4.041 0 3 IIAF CCCCOC[C@@H]1CN(Cc2ccccc2OC)S(=O)(=O)c2cc(Cl)ccc2O1 72134939 WNTMMZNSLHLHLG-SFHVURJKSA-N 439.961 4.117 0 3 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 773296 ZBGDHFYPOYSPRI-IEBWSBKVSA-N 439.314 4.359 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4152338 FCXJLVLVCUXZGD-OTPBECDQSA-N 447.938 4.036 0 1 IIAF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1n[nH]c2cccc(F)c12 13559134 QOQQQBGTNLEWNP-INIZCTEOSA-N 434.512 4.175 0 1 IIAF CSCC[C@H](NC(=O)c1ccc(OCc2cccnc2)cc1-c1ccccc1)C(=O)O 13781618 MIEQINSUANMKFC-QFIPXVFZSA-N 436.533 4.264 0 1 IIAF COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1C1CCCCC1 13827436 PTAMTEOJFWMFQH-DNQXCXABSA-N 427.541 4.461 0 1 IIAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@@]1(O)Oc3cc(O)ccc3[C@]1(CC=C(C)C)O2 14690536 KDTSLDXCGUETMJ-LOSJGSFVSA-N 438.476 4.220 0 1 IIAF biogenic C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N(C)C 14971874 TVEYMJJVQHTJRY-JTSKRJEESA-N 447.595 4.465 0 1 IIAF CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)P(C)(C)=O 27309729 CCKYNXXHXMXDIS-RTBURBONSA-N 438.505 4.008 0 1 IIAF CC(C)OC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2CCF 36271238 NVIWNKDTUFBAPU-ZJPYXAASSA-N 445.316 4.149 0 1 IIAF CSc1ncc2c(n1)C[C@@H](CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O 45245231 FNRRHBXSSQNLPH-CYBMUJFWSA-N 426.517 4.104 0 1 IIAF O=C(c1ccccc1)N1CCC(n2cc(-c3noc(-c4ccc(Cl)cc4)n3)nn2)CC1 71316423 SUKMCIGCOAGMQH-UHFFFAOYSA-N 434.887 4.126 0 1 IIAF CC(=O)NCCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2ccc(F)cc2)n1 82164984 IKPIYUWTMYNFJM-UHFFFAOYSA-N 431.471 4.461 0 1 IIAF CSCC[C@H](Nc1nc(-c2cc(O)cc(O)c2)cs1)C(=O)NCc1ccc(F)cc1 82195459 QRAHQVZWYZXQAU-SFHVURJKSA-N 447.557 4.210 0 1 IIAF COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N 95592034 JKJFJBOIJAXRKM-GOTSBHOMSA-N 434.492 4.175 0 1 IIAF N[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(F)cn2)CC1 115456087 GOHIQSAHGXOXKE-IYBDPMFKSA-N 433.959 4.456 0 1 IIAF Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncnc2cnc(N3CC[C@@H](F)C3)nc12 148196130 HSOMMASBQYWIHD-QGZVFWFLSA-N 443.486 4.272 0 1 IIAF CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)O 169622528 MXYVCCTWGGKTFE-KUJNIBRASA-N 427.607 4.107 0 1 IIAF CCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)CC3)nn2-c2ccccc2)c1 169707215 YSGCZHVAYMWUBC-UHFFFAOYSA-N 437.565 4.255 0 1 IIAF O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@H]3c3ccccc3)nccc2c1 225114700 KLZSFIREDHMGSZ-IBGZPJMESA-N 437.550 4.229 0 1 IIAF C[C@@H](CCCC1COC1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 255271442 UHVWHYLAKWRVGN-KMPBENLLSA-N 434.661 4.401 0 1 IIAF CCOC(=O)c1cc2cc(N3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)ccc2o1 299832767 SUMHQFMMRRAIMV-UHFFFAOYSA-N 426.900 4.154 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Cl)ncc3[nH]2)C[C@@H](C)O1 586967811 GDBWVTNRKUUIQO-BETUJISGSA-N 440.960 4.460 0 1 IIAF O=C(NCc1nc2c(Cl)c(Br)cnc2[nH]1)c1cccc(C(F)(F)F)c1 587112932 WPWVJJFXXAZBKN-UHFFFAOYSA-N 433.615 4.323 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3cc(OC)n(-c4ccccc4F)n3)nc2c1 587155364 FPVZSYKZUGVNBU-UHFFFAOYSA-N 445.248 4.112 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC(=O)Nc1ccc3c(c1)OCCO3)(c1ccccc1)O2 587389126 IPWSVBBMGUONGL-AREMUKBSSA-N 444.487 4.238 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccn1S(=O)(=O)c1ccccc1 587607221 LIONXBZBJSSKNV-QPPBQGQZSA-N 447.468 4.134 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OC(F)(F)C(=O)O)cc2)N1 587723030 UUXWHXAMSIEITJ-JDNHERCYSA-N 430.220 4.268 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C2/SCC(=O)N2C)(C(C)(C)C)N1 587859401 WNKRXODAOWVJIF-QBXCQTHMSA-N 427.383 4.410 0 1 IIAF COC(=O)C[C@]1(c2ccc(F)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962626500 GYQGKXBDQNWUGN-SQHAQQRYSA-N 430.523 4.379 0 1 IIAF CC(C)(C)N1C(=O)C[C@]2(C[C@@H]1c1ccc(Cl)cc1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962918610 IVNJCBVZCBELQS-ROKPMTFOSA-N 444.934 4.436 0 1 IIAF CC(=O)Oc1ccccc1[C@@]1(c2ccccc2C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963032794 SVMUHMKDHCVZTO-XHCCPWGMSA-N 426.516 4.266 0 1 IIAF COc1ccccc1C(=O)C[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963167299 DVKRMTDCTMWLQO-UZLBHIALSA-N 441.833 4.455 0 1 IIAF CC(C)(C)OC(=O)C[C@]1(C2CC2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963170297 JFYDSOGJEVAEJC-DNVCBOLYSA-N 433.854 4.295 0 1 IIAF CCCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O 1857566053 RQLAVMRYMUBUGP-QHAWAJNXSA-N 449.594 4.044 0 1 IIAF O=C(Nc1cccc(Cl)c1)N[C@@H]1NC=C(CCNc2ncnc3sccc23)S1 1857768319 XQNMCONHYXAHKS-SFHVURJKSA-N 432.962 4.430 0 1 IIAF CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccccc4)o3)C[C@@H]2C(C)C)CC1 2356432329 XYVGMHZNOPZLCA-KMDXXIMOSA-N 436.600 4.298 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@H](C)CC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356508400 GRWOJBMSRFQRMT-HBUDHLSFSA-N 428.481 4.472 0 1 IIAF CCCCN1C[C@@H](COCc2ccccc2)Oc2cccc(N3CCCC3)c2S1(=O)=O 61931241 SOCNRIDPEAIKAT-NRFANRHFSA-N 444.597 4.055 0 3 IIAF CCCCc1n[nH]c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3804591 AXJIOTBRMMSZEY-UHFFFAOYSA-N 430.512 4.367 0 1 IIAF O=C(O)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)[C@H](c1ccccc1)C1CCCC1 13446691 GXTVIKLCCYDFEL-LOSJGSFVSA-N 443.547 4.243 0 1 IIAF CN(CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 13758594 MIOUTALXIGIGMP-UHFFFAOYSA-N 428.939 4.313 0 1 IIAF CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26502694 CZHGSNWZXTVGFC-ZOAYHQSFSA-N 436.589 4.069 0 1 IIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C(c2ccccc2)(c2ccccc2)C[C@@H]3[C@H]1C5 26835350 UCJJLOSRIDCOON-BIQRORRISA-N 437.539 4.227 0 1 IIAF COc1ccncc1C[C@@H]1[C@H](OC(=O)Nc2ccc(Br)cc2)C2CCN1CC2 28523323 HXHXBZRMEGASAO-UYAOXDASSA-N 446.345 4.107 0 1 IIAF CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc(Br)cc1)CC(=O)C[C@@H]2c1ccco1 28893293 JUNQQSGATWWXHD-JKSUJKDBSA-N 447.281 4.095 0 1 IIAF COc1ccc2[nH]c([S@](=O)Cc3nc(Cl)c4c5c(sc4n3)CCCC5)nc2c1 98083949 IUMRYABLGVAPSF-NDEPHWFRSA-N 432.958 4.416 0 1 IIAF CN1[C@@H]2CC[C@@H]1[C@H](C(=O)Oc1ccccc1)[C@H](c1ccc(I)cc1)C2 100728388 YGQAUDOSACJSSX-GSEOLPGOSA-N 447.316 4.463 0 1 IIAF Cc1ccc([C@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(C4CC4)nn(C)c3n2)cc1 117510839 FWHORWCXNOSXAZ-ZDUSSCGKSA-N 432.446 4.429 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H]2CCc3ccccc32)n2c1COCC2)c1ccccc1 146111595 ZXMAPMCJESLCRS-PKTZIBPZSA-N 443.547 4.317 0 1 IIAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1ccccc1Cl 207632130 HCUYHRRITISEMJ-OAHLLOKOSA-N 448.823 4.351 0 1 IIAF CC/C=C/C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)C=C(C)C 238743267 CSFQZXPZZLXCLW-NNPCULKXSA-N 426.465 4.393 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1ccc(C(C)=O)cc1 261160499 QTBCZPMBBCCFCK-NRFANRHFSA-N 432.476 4.214 0 1 IIAF COc1cccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)c1 473130916 MKKGXFIGSVXTLC-UHFFFAOYSA-N 437.459 4.079 0 1 IIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586985679 ZEURUWZPLSDTGD-AWEZNQCLSA-N 438.228 4.067 0 1 IIAF FC(F)(F)CSc1cc(-c2nc3cc(I)cnc3[nH]2)ccn1 587092038 QXKMHRYDNCSKPR-UHFFFAOYSA-N 436.200 4.279 0 1 IIAF OC1(c2nc3c(I)cnc(Cl)c3[nH]2)CCC(C(F)(F)F)CC1 587127071 QZKKYTSBLCZUKN-UHFFFAOYSA-N 445.610 4.156 0 1 IIAF COc1cc(-c2nc3ccc(Br)c(F)c3[nH]2)ccc1OCC(=O)NC(C)C 587222524 KGLYCHMOHKIZTQ-UHFFFAOYSA-N 436.281 4.044 0 1 IIAF COc1cc2c(cc1OC)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)[C@H](N=O)C2 587335653 KVRGTSWTWNTTEO-OYRHQHFDSA-N 449.434 4.494 0 1 IIAF COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1CC(=O)O 587348526 GXCAMKTUKIDWRL-UKILVPOCSA-N 436.435 4.441 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349913 QUASUIDWOWWDBQ-HYBUGGRVSA-N 428.456 4.197 0 1 IIAF Cc1nnc(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)s1 587375561 MWWSFCCNHVETOG-IBGZPJMESA-N 425.485 4.089 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(COc3cccc(OCC(C)C)c3)[nH]c2c1 587565433 AHSPJTZSABFMJV-UHFFFAOYSA-N 431.558 4.255 0 1 IIAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575120 AWCDMFYMLAPXBF-CPJSRVTESA-N 448.475 4.433 0 1 IIAF CCOC(=O)c1c(-c2cccc(I)c2)[nH]c2c(C(=O)O)cccc12 587637390 CFFIDFJWZBSJPQ-UHFFFAOYSA-N 435.217 4.314 0 1 IIAF COc1cc(Br)cnc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587679576 FTFGIFOPESSDSJ-ZKANADHPSA-N 430.115 4.378 0 1 IIAF COc1cc2c(cc1OC)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)[C@H](N=O)C2 587743189 WKDSFZWPWWVOHW-NIXNKXAPSA-N 435.293 4.074 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nn(-c4ccccc4)nc32)N1 587758853 JPBCQUHMQOCCQK-YEJXKQKISA-N 427.321 4.283 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC23CN(C(=O)OC(C)(C)C)C3)N1 587775447 SKFPCCZJRUVEII-FKIZINRSSA-N 425.342 4.349 0 1 IIAF CC(C)n1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)n1 963450512 UYEHVHKDYBBUCE-GMAHTHKFSA-N 428.492 4.186 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C 963588575 ZCENYOMLOMOMFN-XKDCRVNJSA-N 426.557 4.415 0 1 IIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NC[C@@H](c1cccc(N)c1)C2 1772597802 OJGHDKIYRUTKSB-GOSISDBHSA-N 425.492 4.233 0 1 IIAF O=C(Nc1ccc(Cl)cc1)N1CCN(c2nc(=O)c3cc(Cl)ccc3s2)CC1 1772621152 GOWKRGKPLBYLFI-UHFFFAOYSA-N 435.336 4.317 0 1 IIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1cncc(F)c1 1772653496 SQOWDKGDYAJXSU-UHFFFAOYSA-N 438.547 4.134 0 1 IIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCC4)CCC[C@@H]3[C@@H]2[C@H]1C 2356296988 PJGKACRZQGZYGB-GTVLSUKOSA-N 443.584 4.410 0 1 IIAF CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](C2CCCCC2)[C@H]1CCCO 13656991 AHDYIVBCXUSCMN-MPCDZSKCSA-N 441.572 4.041 0 3 IIAF CCN(CC)C[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc12 4642474 RYRRTFOXOGWBBY-HSZRJFAPSA-N 439.581 4.024 0 1 IIAF CCOCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2 13859859 ILKUULNNGMUWFG-KMDXXIMOSA-N 447.487 4.334 0 1 IIAF CCN(CC)C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964834 GKLFXULRKHHGON-XFXZXTDPSA-N 442.581 4.419 0 1 IIAF C[C@]1(C(=O)NC2CCCCCC2)Cc2ccccc2C(=O)N1CCN1CCCCCC1 20387011 BJWNTPSUMXJXES-AREMUKBSSA-N 425.617 4.159 0 1 IIAF O=C(CSc1nc2ccccc2s1)NC[C@@H]1CCCN(CCc2ccccc2)C1 28236264 ZAZBLOZABONPKQ-IBGZPJMESA-N 425.623 4.459 0 1 IIAF O=C1NCCCC[C@H]1N(CCCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 28957781 MJSGRWNRSSPMPH-OAQYLSRUSA-N 434.989 4.022 0 1 IIAF C[C@H](O)c1cnc(N2CCN(c3nc4cc(C(F)(F)F)ccc4[nH]3)CC2)c(Cl)c1 34642398 DQGYMDLWMZMJJV-NSHDSACASA-N 425.842 4.010 0 1 IIAF CC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)C=CN1C(=O)C2=CCCN2C(=O)[C@H]1C4 37536162 KSTYMLVNGKKHNY-HXUWFJFHSA-N 429.520 4.027 0 1 IIAF biogenic C[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O 43014218 XHTRUFHCZQQMOM-GFCCVEGCSA-N 438.833 4.408 0 1 IIAF O=C(NCCCSc1nc2ccccc2s1)NC(=O)NCCCc1ccccc1 64539440 SRFZHXDEBNAWPF-UHFFFAOYSA-N 428.583 4.420 0 1 IIAF Cc1cc(F)cc(C)c1Cc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 72183863 YPEUHWRGCCJAPS-UHFFFAOYSA-N 442.538 4.418 0 1 IIAF O=c1ccn(CCOc2ccc(Cl)cc2Cc2c(Cl)cccc2Cl)c(=O)[nH]1 73164298 YBXHRGSSLLRWRG-UHFFFAOYSA-N 425.699 4.167 0 1 IIAF O=C(O)Cn1c2c(c3cc(Br)ccc31)CCN(Cc1ccccc1)C2=S 73198942 VCIKOFNZHVBBEO-UHFFFAOYSA-N 429.339 4.222 0 1 IIAF CN(C)CCCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081624 TWUAXLJFABHOGQ-JOCHJYFZSA-N 449.551 4.232 0 1 IIAF COc1ccccc1NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1F 95894297 YKTFRTLSQNLSCB-SONWIMMPSA-N 447.510 4.215 0 1 IIAF COc1cccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1 96271812 SQNPGQUQGQNXHK-UHFFFAOYSA-N 449.507 4.349 0 1 IIAF Cn1cc(C(=O)NOc2cccc(Cl)c2)c(OCc2cccc(C(F)(F)F)c2)n1 98083032 GTEMQEFSOCGDJE-UHFFFAOYSA-N 425.794 4.395 0 1 IIAF O=C(N[C@H]1[C@@H]2CN(CCc3ccc(Cl)cc3)C[C@@H]21)[C@](O)(c1ccccc1)C1CCCC1 101118426 WIGQKFVEAHKPIL-WSKLTFMVSA-N 438.999 4.007 0 1 IIAF Nc1c(-c2nc(-c3ccc(Cl)cc3)cs2)c(O)cn1NC(=O)c1ccc(O)cc1 169689878 MISYSWUJTVOEEH-UHFFFAOYSA-N 426.885 4.309 0 1 IIAF COc1cccc(CNc2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1 299830096 WGCANQUIZQVHQR-XGAFWQRZSA-N 445.567 4.468 0 1 IIAF COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H](C)C(=O)O)cc(O)c3c(=O)c2O)cc1 473086175 AZBOYPBZFLESJY-ZDUSSCGKSA-N 440.448 4.240 0 1 IIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(O)ccc5[nH]4)[nH]c23)cc1 586952510 FHNZZJTYSKWCJM-UHFFFAOYSA-N 434.477 4.226 0 1 IIAF CCOC(=O)C(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587650520 YVTSZRWDDKNXPS-UHFFFAOYSA-N 439.411 4.003 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(NC(=O)CCC(=O)O)c2)N1 587742314 KNZMXGKCWPKSOE-XUSGNXJCSA-N 449.320 4.189 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587761467 USERIFOCNLIAAF-FKIZINRSSA-N 444.304 4.165 0 1 IIAF COc1ccc([C@@]2(Cc3ccncn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587779336 QYYPYDHPVLOUDP-RCDICMHDSA-N 442.332 4.407 0 1 IIAF COC(=O)[C@]1(c2c(C)[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587801046 CVGMGSIVZJAWGI-WSVYEEACSA-N 431.305 4.329 0 1 IIAF Nc1ncc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1Br 962954751 JVEWNITVBGIMMU-INIZCTEOSA-N 442.279 4.186 0 1 IIAF Cc1nc2ccc([C@@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2s1 963156130 ZXQLCCMEPOVAMW-GOEBONIOSA-N 431.539 4.397 0 1 IIAF COc1cc2c(cc1OC)-c1ccc3cc4c(cc3c1N(CCn1ccnc1)C2)OCO4 1857745589 KKUAOHCBMNUDQQ-UHFFFAOYSA-N 429.476 4.469 0 1 IIAF CC(C)(C)c1ccc([C@@H](CC(=O)O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 1857753036 OIDCHMDJOMZFIX-QGZVFWFLSA-N 429.460 4.497 0 1 IIAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@@H](CN(CC(C)C)CC(C)C)O3)no2)cc1 2356287814 QDYDXLARMPCANZ-JBRSBNLGSA-N 430.589 4.415 0 1 IIAF C[C@@H](CC[C@@H](O)[C@H](C)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356553004 KOHAQNVGTABZFS-SWJPZHSASA-N 436.677 4.383 0 1 IIAF COc1cc(C=CC(=O)O[C@@H]2[C@@H]3CO[C@H](O)[C@@H]3[C@]3(C)C(C)(C)CCC[C@@]23C)ccc1O 2356667475 NYSIOBOVZAGWSS-DADMQJCOSA-N 430.541 4.143 0 1 IIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]3COC(=O)[C@@H]3[C@H](OC(C)=O)C[C@H]12 2356788885 CPWWDPPCMWGHIK-IXHIBTHNSA-N 434.573 4.293 0 1 IIAF CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@@H]3CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]3(C)C(=O)C[C@@H]12 3978279 WLKZRTPUMRBWMX-RPIZYNSOSA-N 438.520 4.198 0 1 IIAF in-vitro COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCCN1CCCC1 4206045 OTCNKTAAXHEYQK-GMAHTHKFSA-N 441.959 4.043 0 1 IIAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c([C@H]3CC[C@H](O)CC3)n2)C1 100637755 RYDRSNBFOLOIIW-VBYALHQYSA-N 425.548 4.291 0 1 IIAF CN1CCC(N2CCC(Oc3cccc(C(=O)NCCCC4CCCC4)c3)CC2)CC1 20775819 PBMPPEPAVRJFKY-UHFFFAOYSA-N 427.633 4.324 0 1 IIAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)CC[C@H]1OC(=O)C=CC(C)=C[C@H](CO)CCO 2356589679 OCXVGVTWMGMEPW-CJHNKYPHSA-N 436.589 4.116 0 1 IIAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)CC[C@@H]1OC(=O)C=CC(C)=C[C@H](CO)CCO 2356589680 OCXVGVTWMGMEPW-SREISXPZSA-N 436.589 4.116 0 1 IIAF Cc1ccccc1CNc1ncnc2c1nc(-c1ccsc1)n2CCCN1CCCC1=O 82180268 ZTQWXOINDVPBDW-UHFFFAOYSA-N 446.580 4.488 0 1 IIAF CCCOc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3cccnc3)cc2)ccc1C(=O)O 40845365 PAMFWLSSFZPHMC-KOSHJBKYSA-N 434.536 4.490 0 1 IIAF COc1cc(-c2nc3c(NCc4ccccc4C)ncnc3n2C[C@H]2CCCO2)ccc1O 82180129 XCNMJWBFBKHWCW-LJQANCHMSA-N 445.523 4.307 0 1 IIAF O=C(NC1CCCCC1)[C@@H](c1ccncc1)n1c(=O)c(-c2ccccc2)nc2ccccc21 95598833 HMUGSGVASGIYQF-RUZDIDTESA-N 438.531 4.497 0 3 IIAF C[C@H]1[C@H](N)CCCN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12 142912798 UOMPPOVQMYNXST-KBXCAEBGSA-N 435.482 4.129 0 1 IIAF CCC[C@@H](Nc1ccc(-n2cc(C3CC3)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170577 IFNFTVDAMAIFRB-JOCHJYFZSA-N 447.539 4.303 0 1 IIAF Cc1cc(-c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)ccn1 149002628 DMYNPXQDQNLGFR-VWLOTQADSA-N 439.450 4.347 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CN2 255259324 PJCWEEQFPAZSDK-RYKNUXCGSA-N 431.661 4.338 0 1 IIAF COC(=O)[C@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587756798 MFPPWVGVQQVQJX-LAJNKCICSA-N 431.305 4.031 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC3(CCNCC3)Oc3ccc(Br)cc31)O2 587370657 HDWPUVCAEUCYRC-JOCHJYFZSA-N 443.341 4.105 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(C[C@@H]3C[C@H](C2)N3C(=O)OC(C)(C)C)N1 587766874 HPJICOWKOWLQOZ-WHXXTKRCSA-N 425.342 4.490 0 1 IIAF CCOc1ccc([C@@]2(CCC(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587439975 FEQBZIZIIRRHGJ-MZNJEOGPSA-N 426.465 4.000 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3ncc(Br)nc23)N1 587685991 VCSUGNHDYKYPDL-WJWGPLDTSA-N 440.114 4.246 0 1 IIAF N[C@H](N=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586955364 WKMMHZPLCCRNTL-JOCHJYFZSA-N 449.536 4.008 0 1 IIAF CCCCOc1cc2nc(CCNC(=O)Cc3ccccc3)[nH]c2cc1Br 587228188 IGECGKLMZMYPAV-UHFFFAOYSA-N 430.346 4.406 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(-c3cc(C=O)ccn3)c2)N1 587770910 KNSXTDJPCFPKPP-XUSGNXJCSA-N 426.289 4.481 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccccc4/C=C/C(=O)O)[nH]c3c2)cc1 586880758 RRUKJLWKIJUNSL-AWNIVKPZSA-N 449.488 4.137 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1ccccc1NS(=O)(=O)c1cccs1)[C@@H](C2)C3=O 587449361 OQCVEPCMTPRLEJ-KSFYIVLOSA-N 441.530 4.220 0 1 IIAF CCOC(=O)C[C@]1(C[C@@H]2CCCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361404 YILSYQADAXQVFF-ANJVHQHFSA-N 428.456 4.151 0 1 IIAF Cc1cccc([C@]2(C[C@@H]3CCCC[C@H]3C(=O)O)NCCc3ccc(C(=O)N(C)C)cc32)c1 962922767 HKVSCFWCTAGMRV-AIUHUKMKSA-N 434.580 4.367 0 1 IIAF CC(C)(C)OC(=O)NC1(C[C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CCCC1 963225183 CUCGZFCGUFKQGE-VQTJNVASSA-N 425.529 4.102 0 1 IIAF COCC[C@]1(C2CCOCC2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961781407 KAWGEMVZGZTQGW-VWLOTQADSA-N 430.589 4.496 0 1 IIAF COc1cccc(Nc2cc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)ncn2)c1 1857750920 WYHQFUPQKFNIIU-UHFFFAOYSA-N 438.919 4.236 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N(C)C 771697 QKLGVYVUQJYTDJ-ICSRJNTNSA-N 447.329 4.036 0 1 IIAF COc1cccc2c1N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2 13643297 XLHPOAMYVQMRPZ-RUZDIDTESA-N 443.591 4.495 0 1 IIAF CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C[C@@H](C(C)(C)O)O3 14610486 FMKONXHUEWRDEL-FQEVSTJZSA-N 438.476 4.160 0 1 IIAF endogenous,in-man O=C(c1ccccc1)N1N=C2/C(=C/c3ccccc3)CS(=O)(=O)C[C@H]2[C@@H]1c1ccccc1 29306598 SCHRIFNYOTXTFU-JZNMJIMTSA-N 442.540 4.368 0 1 IIAF O=c1ccn(CCOc2ccc(Cl)cc2Cc2ccc(Cl)cc2Cl)c(=O)[nH]1 73156331 WZUYAUINWNYRNH-UHFFFAOYSA-N 425.699 4.167 0 1 IIAF CNc1nc2cnc(Nc3ccc(C(N)=O)cc3)cc2n1-c1cccc(C(F)(F)F)c1 82083136 NDHBSOKIVDAENN-UHFFFAOYSA-N 426.402 4.324 0 1 IIAF COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3Cc2ccccc2Cl)cc1 95893838 MDESSDSBIDGWHF-SDHSZQHLSA-N 448.950 4.338 0 1 IIAF c1ccc(CO[C@@H]2[C@@H]3OC[C@H](O3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 100016502 JSRSLTCFTYHIRT-SHZNSVIDSA-N 432.516 4.498 0 1 IIAF C[C@@H](Sc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 139684662 VAFGRMAYAKICTQ-REFGNXHDSA-N 445.408 4.270 0 1 IIAF Cn1cc(-c2cc(C(=O)N3CCCC3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144816878 QNSITEFZIFEOQH-JOCHJYFZSA-N 427.426 4.102 0 1 IIAF COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Br)c([N+](=O)[O-])c([N+](=O)[O-])c3CC[C@H]21 169493519 LFFXJWJFKNAJSA-FSPWUOQZSA-N 441.278 4.449 0 1 IIAF CC(C)Cn1c(O)cn(Cc2ccc(-c3cccc(CN4CCC[C@H](F)C4)n3)cc2)c1=O 169729162 QZQZYDRGFVNTJD-NRFANRHFSA-N 438.547 4.056 0 1 IIAF COc1cc(F)ccc1-c1ncc(O)c2cc(S(=O)(=O)Nc3nccs3)ccc12 225111593 YAMDMHBMRRFGGH-UHFFFAOYSA-N 431.470 4.012 0 1 IIAF C[C@H](CCO)CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@@](C)(COC(=O)CCC(=O)O)CCC[C@@]12C 238783818 KKFOXGDCQYTVQD-FQPQROGGSA-N 426.594 4.167 0 1 IIAF CN(C)CCOc1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1 586967163 YHQMZWZLZZKKGR-UHFFFAOYSA-N 448.596 4.313 0 1 IIAF Brc1cc(/C=C\c2nc3ccnc(Br)c3[nH]2)cc2c1OCCO2 587000842 SFCXVWMAIYKRQG-UPHRSURJSA-N 437.091 4.425 0 1 IIAF FC(F)(F)c1cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(Br)cn1 587116151 PZFPBLJTDVDRLF-UHFFFAOYSA-N 441.251 4.238 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](N)Cc3c[nH]c4ccc(F)cc34)nc2c1 587175044 OVBYHRCJAQIXOI-OAHLLOKOSA-N 445.292 4.365 0 1 IIAF Cc1nn(C)cc1C(=O)c1c(C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12 587621901 OINYAAYVVYWAMB-UHFFFAOYSA-N 426.196 4.098 0 1 IIAF CCn1cc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587721867 QUJNXYIZYCYULV-OVWNDWIMSA-N 444.295 4.115 0 1 IIAF COc1cc2c(cc1OC)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)[C@@H](N=O)C2 587739160 GDBOPJVGGNCBHT-DBYMYYNTSA-N 435.293 4.074 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NC(=O)CCC(=O)O)cc2)N1 587739978 BVDUDKDYSSVKNK-XUSGNXJCSA-N 449.320 4.189 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1 587789656 FEGBRYXLSWIMOH-DYBLOJMWSA-N 433.277 4.400 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cc(C)nc(-c2ccccc2O)n1 587868747 RWNOQKVLFXMOOQ-UHFFFAOYSA-N 427.386 4.433 0 1 IIAF Cc1ncc(Cl)cc1C(=O)N[C@H]1CC[C@H](CN2C(=O)C(C)(C)c3cccnc32)CC1 653682409 ZNUSZQRRSINSIH-JCNLHEQBSA-N 426.948 4.051 0 1 IIAF C[C@@H]1Nc2ccccc2[C@@]2(C1=O)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961773102 DDWTVDAQGCXQNT-YHAMSUFESA-N 433.552 4.465 0 1 IIAF CCOc1ccc2c(c1)[C@@]1(CCO2)c2cccc3c2C[C@@H](CNC(=O)OC(C)(C)C)N1C3 962635571 NTCCGPIONOOXIW-HFJWLAOPSA-N 436.552 4.376 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](Cc2ccc(Br)cc2)(C(F)(F)F)N1 962898027 OIQJWKGOLVJJOD-WMLDXEAASA-N 432.211 4.187 0 1 IIAF COc1ccc(C2=C(N)Oc3ccc(Cl)cc3[C@@]23NCCc2nc4ccccn4c23)cc1 962990671 SFAMZLSUVXPMER-RUZDIDTESA-N 444.922 4.106 0 1 IIAF CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(NC(C)=O)cc(NC(=O)c2ccco2)c1 1857647256 CERSGKCXWDUOHE-UHFFFAOYSA-N 449.463 4.344 0 1 IIAF CC(C)CCN[C@@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@@H]21 2356832038 JSXVHCBNQFYKAQ-SSGKUCQKSA-N 426.513 4.198 0 1 IIAF CCCCOc1cccc([C@H]2[C@@H](C(=O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1 2160630 AIKSWGQKTPMFJP-VXKWHMMOSA-N 448.544 4.474 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N(C)C 4205002 QKLGVYVUQJYTDJ-QUCCMNQESA-N 447.329 4.036 0 1 IIAF CCN1CCN(CCCNC(=O)Cn2c(-c3cccs3)cc3cc(Cl)ccc32)CC1 22795246 GFZJDXKOOLQNTM-UHFFFAOYSA-N 445.032 4.167 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 28759811 KLQBVBRFLXOVTB-WEYSNWJWSA-N 443.632 4.255 0 1 IIAF Nc1nc(N)c2c(n1)N(c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1S2(=O)=O 40405204 IVEZIVLSKCQYPJ-UHFFFAOYSA-N 442.715 4.217 0 1 IIAF CCN(CC)c1nc(NCc2cccc(OC)c2OC)nc(Oc2ccc(OC)cc2)n1 82066172 CQFNKAKSFWXLDG-UHFFFAOYSA-N 439.516 4.148 0 1 IIAF CC(C)c1ccc(C(=O)N(C)CCN2CCN(C(=O)c3cccc4ccoc34)CC2)cc1 84758239 JQNAAARTZOEQCR-UHFFFAOYSA-N 433.552 4.086 0 1 IIAF in-man Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N[C@H]2CO 95877579 HXRKXYBXDHOENP-OPHFCASCSA-N 434.561 4.200 0 1 IIAF CC(C)CCn1cc(C2=NS(=O)(=O)c3cc(Br)cnc3N2)c2ccccc21 102954473 HZFVOAQGFICMQF-UHFFFAOYSA-N 447.358 4.406 0 1 IIAF CC(C)c1ccc(CCCCc2ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc2)cc1 103301189 SHPMKHOODRFJAB-XMMPIXPASA-N 449.528 4.107 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccn2)n2c1COCC2)c1ccccc1 143807436 ZJVRQVNCVJEDGR-NHCUHLMSSA-N 446.551 4.176 0 1 IIAF C[C@](O)(CN(c1ccccc1)S(C)(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 148514515 RTAQWIDDGDBQTL-HSZRJFAPSA-N 444.503 4.290 0 1 IIAF CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncnc(N(C)C)c3c2)c1Cl 169312827 DAIDRPCAEDGHAK-UHFFFAOYSA-N 437.928 4.384 0 1 IIAF Cc1cnc(Nc2ccc(F)cc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693459 DMDFVNVFZDTBRI-OAQYLSRUSA-N 449.461 4.265 0 1 IIAF COc1cc([C@@H]2NC(=O)N=C(C)[C@@H]2C(=O)OCCSC)ccc1OCc1ccccc1 169729910 RBBAFBCMFRVOLB-SFTDATJTSA-N 442.537 4.022 0 1 IIAF Nc1nccn2c1c(-c1ccc([C@H](O)c3ccccc3)cc1)nc2[C@H]1CC[C@H](CO)CC1 261162704 RDJXMFGWEMDHFE-NYQDVAGCSA-N 428.536 4.326 0 1 IIAF COc1ccc(NC(=O)[C@@H](CC(C)C)Nc2nc(O)c3cnn(C4CCCC4)c3n2)cc1 299819377 BZWQRKOJTRFTAR-LJQANCHMSA-N 438.532 4.121 0 1 IIAF N=c1n(CCCOc2ccc(Cl)cc2Cl)c2ccccc2n1CCN1CCOCC1 299819982 FJRWRANHDCFQMM-UHFFFAOYSA-N 449.382 4.030 0 1 IIAF CCO[C@H]1C[C@@H](c2c(OC)cccc2OC)N(Cc2ccc(OC(F)(F)F)cc2)C1=O 299864081 LWDAFPLTCLKWKN-LPHOPBHVSA-N 439.430 4.481 0 1 IIAF C[C@H](c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)n1cc(Cl)cn1 587082075 JPXNJJLHWRVSMO-LLVKDONJSA-N 436.324 4.476 0 1 IIAF N[C@H](c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)c1ccc(F)cc1F 587151054 PNWXKPHLUFKSJE-IBGZPJMESA-N 448.882 4.343 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccncc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350594 XJDBOMCEPVSUSP-AMZDPNTKSA-N 447.462 4.306 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(N4CCOCC4)cc1)[C@@H](C2)C3=O 587443937 NDGPGWCMAGNDQZ-WNCULLNHSA-N 427.500 4.223 0 1 IIAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(Br)cn1 587678329 CGOGXHLOJOJRGZ-BCTVWOGZSA-N 430.115 4.378 0 1 IIAF COC(=O)C[C@@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587712183 ZXEKZAIXOGMRJK-FUXBKTLASA-N 434.174 4.078 0 1 IIAF COC(=O)c1cc(OC)cc(OC)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587811413 ZZONBXSMCHSPCR-GIGQVBGESA-N 438.293 4.016 0 1 IIAF CCNC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)NC2(CC2)Cc2ccc(Br)cc21 961326012 QLMCKKPPQWNOCS-HSZRJFAPSA-N 438.369 4.297 0 1 IIAF CC(C)(C)OC(=O)NCC1([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)CCC1 962658600 DNYRNOIMFYGGMY-KBMIEXCESA-N 439.556 4.070 0 1 IIAF C[C@@]1(c2ccc3c(c2)CCC(=O)N3)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963187352 DDUJBODPCNEHSE-QRWLVFNGSA-N 438.833 4.106 0 1 IIAF Cc1onc(-c2ccccc2)c1-c1ccnc(N[C@@H]2CCN(C(=O)c3ccccc3)C2)n1 1857655098 XLANBSHFWJARFM-HXUWFJFHSA-N 425.492 4.434 0 1 IIAF CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccc(Cl)cc2Cl)CC12CC2 1857773301 KRNMWFLASUZVPJ-INIZCTEOSA-N 431.327 4.397 0 1 IIAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)O)C[C@]12C 1684821 JBBNFGYRYNBDIH-VVSMLBMUSA-N 430.541 4.110 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4152337 FCXJLVLVCUXZGD-UPNLOYSTSA-N 447.938 4.036 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NCCOc1ccccc1 4153643 AXVLQEDQVRXUAX-ILBGXUMGSA-N 430.504 4.372 0 1 IIAF Cc1ccc(Cl)c(Nc2cc(Nc3ccc(OC[C@H](O)CN(C)C)cc3)ncn2)c1 13538040 UOOGYXHQWUAUFW-QGZVFWFLSA-N 427.936 4.227 0 1 IIAF CS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2nnc(C(F)(F)F)s2)cc1 28131354 HGENJHTZWKLAKQ-UHFFFAOYSA-N 448.492 4.189 0 1 IIAF COc1ccc(-c2nc3c(c(=O)[nH]2)[C@H]2CCN(C(=O)OCc4ccccc4)C[C@@H]2S3)cc1 28524619 ZGDNQJMTZNTERR-OALUTQOASA-N 449.532 4.046 0 1 IIAF Cc1ccc2c(N3CCN(CCCCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1 40939235 SUOVQWNJZQBPSQ-UHFFFAOYSA-N 430.552 4.019 0 1 IIAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 43070673 DCOHDYKJSIUKOY-ISKFKSNPSA-N 442.943 4.245 0 1 IIAF CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(CO)cc2n1 45259571 JXOBVBGRETYJJP-UHFFFAOYSA-N 445.498 4.192 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)NCCN2CCCC2)c(F)c1 49052870 TZRTVCFCPWBEDL-UHFFFAOYSA-N 438.425 4.314 0 1 IIAF CC(C)=CCc1c(O)cc2occ(-c3ccc(O)c4c3O[C@@H](C(C)(C)O)C4)c(=O)c2c1O 59728875 AVOHHZOBQWRXGN-HXUWFJFHSA-N 438.476 4.160 0 1 IIAF biogenic COCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccccc1F 82152779 ZHTHGPQJZQSHFU-OHRYMORCSA-N 426.536 4.142 0 1 IIAF CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCNCC1 82154322 FGXSFAPEIMHFJS-UHFFFAOYSA-N 445.551 4.450 0 1 IIAF CCc1cnc(-c2cnc(NCCCOC)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82166628 RLEMGVAMKPIYNX-UHFFFAOYSA-N 444.557 4.304 0 1 IIAF c1ccc(-n2nnnc2SCCCCCCSc2nnnn2-c2ccccc2)cc1 90628469 FROJBVRXGCFTLM-UHFFFAOYSA-N 438.586 4.083 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@H](c3ccc(OC)cc3)C2)cc1 95562426 JIFIIKYNMGUANN-DHLKQENFSA-N 444.487 4.222 0 1 IIAF O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H](OC/C=C\c2ccccc2)CC1 103220633 OMDRYSYIAZWLPV-PAKAJVGYSA-N 426.904 4.148 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(N4CCNC(=O)C4)cc3)cc12 114711796 NGSDFHUNXAZSEB-UHFFFAOYSA-N 437.569 4.100 0 1 IIAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccc(Cl)c(Cl)c3)cc2N1 117134959 HEBSEJYDCRBKHO-QFIPXVFZSA-N 441.270 4.178 0 1 IIAF Cc1cccc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)n1 118390169 MLUHWYZNTZXEFX-HXUWFJFHSA-N 434.450 4.305 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(O[C@@H]4CCCC[C@@H]4O)cc3)oc2c1 139358737 WPGPJUDWURQPFQ-GQWLDOHISA-N 433.508 4.427 0 1 IIAF COc1nc(-c2nc(Nc3ccccc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1 141261410 IGSXBRCFHXECRQ-UHFFFAOYSA-N 429.406 4.142 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)c2n1CCOC2)c1ccccc1Cl 146148802 CHNZTBOCAMRXQQ-HNAYVOBHSA-N 429.948 4.177 0 1 IIAF Cc1cc(Cn2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)O)cc4)c3)cn2)ccc1F 169703954 ZLTDLBRBOOFDIE-UHFFFAOYSA-N 444.466 4.069 0 1 IIAF CC(C)Cc1cc(CNC(=O)C2[C@@H]3CN(Cc4ccccc4)C[C@@H]23)nn1-c1ccccc1 220240136 XSMGEMJWPJTAKN-JWQCQUIFSA-N 428.580 4.065 0 1 IIAF COc1cc2c([C@@H]3c4ccccc4C=CN3S(=O)(=O)Cc3ccccc3)c[nH]c2cn1 299864998 SKNSFFCFTLUDAT-DEOSSOPVSA-N 431.517 4.477 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299886472 XFRLXQYMRBYBAW-KGSLCBSSSA-N 442.943 4.250 0 1 IIAF C[C@H](O)c1ncc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)s1 587021412 HYUSQOHMRCORQJ-JTQLQIEISA-N 434.930 4.194 0 1 IIAF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587044775 RDLKYUXHFFNLSN-UHFFFAOYSA-N 433.295 4.309 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(F)cc(Br)c3)[nH]c2c1 587160765 CLDQZYXIQLUDSU-UHFFFAOYSA-N 426.311 4.162 0 1 IIAF O=C(c1cccc(Br)c1F)c1c(CO)oc2cc(Br)cnc12 587276164 LXCAOJJEFYCNJP-UHFFFAOYSA-N 429.039 4.215 0 1 IIAF CCOCCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587340922 UVJDNFFZISBZRQ-BVAGGSTKSA-N 447.462 4.169 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](/C=C\N(C)C)(c1cccc(Br)n1)CC2=O 587461111 WYMFIGVBRRFNMO-AXUYNXDZSA-N 431.330 4.438 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587474170 FGHVWUDTJDVIJK-LVXARBLLSA-N 434.536 4.263 0 1 IIAF CS(=O)(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587510666 XAQBMYPBSNHMMT-NRFANRHFSA-N 438.467 4.490 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1sc(N2CCOCC2)nc1Cl 587612622 MFGZRJXVCIMLPZ-YJBOKZPZSA-N 444.896 4.042 0 1 IIAF Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(Cl)nc12 587708033 XNBIEZNNKVXYKM-MGPLVRAMSA-N 436.712 4.182 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C(C)(C)N2C(=O)c3ccccc3C2=O)N1 587760537 KWMZRYRCTLFMDV-VOJFVSQTSA-N 431.305 4.238 0 1 IIAF CCOC(=O)C(=O)C[C@]1(C(C)(C)C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645768 YEGRYRVRZYXKBS-WXVAWEFUSA-N 434.580 4.197 0 1 IIAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1COc1ccccc1OC 962909322 LLAMKIJRKYOMCQ-YADARESESA-N 437.467 4.110 0 1 IIAF CN1C(=O)C[C@H]2CN[C@@](C)([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c3cccc1c32 963027548 ONJVFJMCDWCFLQ-RKVCDUFXSA-N 435.568 4.091 0 1 IIAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc21)c1ccc(C(F)(F)F)cc1 2356668536 TYLNWEHQWYXACE-SJBKTWHCSA-N 443.513 4.208 0 1 IIAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@]1(O)c3ccc(O)c(CC=C(C)C)c3O[C@H]1O2 2356784772 PZMHPFDAYXPEDT-JWQCQUIFSA-N 438.476 4.002 0 1 IIAF CC[C@@H]1C=C[C@H](C2=CCN=C2)[C@@H]([C@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356862269 UYKLIQNDMAPYSX-FHJKJHCTSA-N 439.552 4.454 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4152319 YNNXQWCFMNKLLE-FODJJAHYSA-N 445.563 4.397 0 1 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296991 ABLXQKCOONJZPY-IXDGSTSKSA-N 425.287 4.111 0 1 IIAF COc1ccc(CN(C)C(=O)[C@H](COCC2CCCCC2)NC(=O)OC(C)(C)C)cc1 13478456 FSSSFIXFHUMUGQ-NRFANRHFSA-N 434.577 4.144 0 1 IIAF CCCCc1nc(Cl)c(CO)n1Cc1cccc(C(=O)c2ccccc2C(=O)O)c1 13493330 CDJXIMXPYRHAOJ-UHFFFAOYSA-N 426.900 4.349 0 1 IIAF CCOC(=O)C[C@](C)(O)C[C@@H](O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 13730510 RCXLOTKQLBBQSE-NTKDMRAZSA-N 440.565 4.291 0 1 IIAF CCCCN(Cc1ccc(CC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40918611 DMOLXTDVULATNN-XMMPIXPASA-N 428.527 4.309 0 1 IIAF O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(CNCc3ccccc3)cc2)cc1 45187199 VUGNDOCWMHKRNM-UHFFFAOYSA-N 449.620 4.018 0 1 IIAF Cc1c2c(n3c1CCCN1CCCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71341610 VNNXUBVMSLWQDG-LJQANCHMSA-N 448.611 4.252 0 1 IIAF O=C1CCCN1CCCn1c(C2CCCCC2)nc2c(NCc3ccccc3)ncnc21 82178467 GLWKSVQJLNVUAA-UHFFFAOYSA-N 432.572 4.499 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cccc(F)c2)[C@@H](CO)N3)c1 95877506 NAHSBUWEIGQZNI-GPUOULLFSA-N 432.495 4.491 0 1 IIAF CC1(C)CC2=Nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)[C@@H](c3ccccc3)C2=C(O)C1 104037061 XSZNPFNBGZFAPZ-FQEVSTJZSA-N 427.504 4.435 0 1 IIAF O=C1NCCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21 115084133 JJQVVHYUPXCLCP-UHFFFAOYSA-N 435.593 4.168 0 1 IIAF COC(=O)COCC1(c2ccccc2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1 147241333 VHGSOILCBBXBEM-UHFFFAOYSA-N 441.568 4.171 0 1 IIAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@H](C)CNCC3)ncc1Cl 169345228 AKBLFCHEFXTDBF-CQSZACIVSA-N 436.947 4.226 0 1 IIAF Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCN4CCC(O)CC4)c3)o2)cc1 169353063 IFXHTCBERMKNTO-UHFFFAOYSA-N 434.540 4.278 0 1 IIAF Cc1ccc([C@@H]2[C@H](C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccco2)o1 169687345 PIBNBNPRXDEIOI-QZTJIDSGSA-N 442.265 4.095 0 1 IIAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 201146830 WYRZRSYFBUYKDY-UHFFFAOYSA-N 427.474 4.425 0 1 IIAF COc1cc(-c2csc(N(C)C(=O)c3cccc(OC)c3OC)n2)cc(OC)c1OC 207493675 AINXFLDCWKPRFB-UHFFFAOYSA-N 444.509 4.130 0 1 IIAF Cc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)[nH]c3ccccc23)cc(C)c1Cl 222702381 ZIXKOLODGXYOPU-UHFFFAOYSA-N 434.945 4.139 0 1 IIAF Cc1ccc(NC(=O)CSCCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 586969827 AGCVBVYMAUTPAQ-UHFFFAOYSA-N 448.342 4.246 0 1 IIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587232442 XCCIWWYMMBPCDP-QWRGUYRKSA-N 448.283 4.381 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](CNC(=O)OCC1c3ccccc3-c3ccccc31)O2 587384939 AITGZABOXXKXOU-INIZCTEOSA-N 428.488 4.450 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H]1[C@@H]1COCCN1C(=O)OC(C)(C)C)CC2=O 587477249 QEBAIVYFBKXNHW-XHNVNVPESA-N 445.556 4.485 0 1 IIAF O=C(C[C@@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)NC1CC1 587498789 HALWYQDFEIEHPF-RUZDIDTESA-N 437.923 4.317 0 1 IIAF CN(C)c1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587572514 PQGJBTKWBNFJHG-DHLKQENFSA-N 432.476 4.207 0 1 IIAF COC(=O)c1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1N1CCCC1 587596206 RIHHPYAGRYVLQJ-WIOPSUGQSA-N 445.471 4.482 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNc3nc(Br)ccc32)N1 587679589 GMVSCWCHHPILRP-VVVCHXIZSA-N 441.142 4.339 0 1 IIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(c1cccnc1)[C@H]1CCCNC1 961781350 XGDZYYSUPWHTAV-KDYSTLNUSA-N 448.611 4.476 0 1 IIAF COc1cccc2cc3c(nc12)[C@@]1(NCC3)C(=O)Nc2cc(Br)c(Cl)cc21 963045532 GTNDIGINLCLTNT-HXUWFJFHSA-N 444.716 4.001 0 1 IIAF Cc1cc2c(cc1O)[C@H](c1ccc(OC(F)F)c(OC3CCCC3)c1)N[C@H](C(=O)O)C2 963474136 UTUNEFGYLXLJHU-UWJYYQICSA-N 433.451 4.312 0 1 IIAF CCOc1cccc(CNC(=O)[C@H]2OCC(=O)N(c3ccccc3)[C@@H]2c2cccc(F)c2)c1 1857758162 WQQLCFCYQBDYRH-RPBOFIJWSA-N 448.494 4.014 0 1 IIAF CCc1ccccc1OC[C@@H](O)CNCCc1ccc(NC(=O)Cc2ccccc2)cc1 1857766746 RGIYWDBMCXOBNF-VWLOTQADSA-N 432.564 4.002 0 1 IIAF CCCCCC(=O)N1CC[C@](C)(O)[C@H](NC(=O)c2ccc(F)cc2)[C@H]1c1cccs1 2356288308 ALGLOXFMXAVQTC-XPNTWCBSSA-N 432.561 4.291 0 1 IIAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C[C@@H]3OC(=O)C(C)=C3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@@H]1C 2356668909 GNUFDZISEWLEOG-QDDBIOHRSA-N 430.541 4.440 0 1 IIAF COC1=CC(=O)O[C@]2(c3ccccc3)[C@@H]1[C@H](c1ccccc1)[C@H]2c1cc(OC)cc(=O)o1 2356697322 DBHBMBNEFFRYOE-QEGGNFSNSA-N 430.456 4.128 0 1 IIAF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O)c2cc(O)c(C(C)C)cc21 2356754908 RYHLIIWRCPVHRD-JYSSUKAJSA-N 446.540 4.445 0 1 IIAF COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1 36382404 ZSTIQXNRBCBESP-JOCHJYFZSA-N 443.551 4.046 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4204867 NXMKYMDDLSWRGD-WPYKKVEZSA-N 436.533 4.088 0 1 IIAF CC(C)(C)c1cc(-c2cc(=O)c3ccc(OC[C@H](O)CO)cc3o2)cc(C(C)(C)C)c1O 40836243 XNQDFFQPPNXDCS-MRXNPFEDSA-N 440.536 4.493 0 1 IIAF COc1ccc(-c2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)nc23)cc1OC 40848295 LYCUFKMALQREHL-UHFFFAOYSA-N 432.446 4.085 0 1 IIAF CN1C(=O)[C@@]2(c3ccccc31)N(C)C[C@@H](c1ccc(F)cc1)[C@@]21Cc2ccccc2C1=O 40898993 ADSYBOQUYZFKJD-ZDJNHPEVSA-N 426.491 4.152 0 1 IIAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1 71316084 VULDVDPDFZYFND-UHFFFAOYSA-N 449.382 4.254 0 1 IIAF Cc1ncoc1C(=O)NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72101545 ZPQKXTJLYNRLJM-FQEVSTJZSA-N 444.457 4.381 0 1 IIAF CSCC[C@H](Nc1nc(-c2cccc(Cl)c2)cs1)C(=O)NC[C@@H]1CCCO1 82192842 BXAIOUZVSLLKNH-HOTGVXAUSA-N 426.007 4.292 0 1 IIAF Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)cnc12 148893795 QUBOLPJSCCUVLM-UHFFFAOYSA-N 434.308 4.436 0 1 IIAF CS(=O)(=O)N1CCCCc2cc3c(C(=O)NC4CC4)c(-c4ccc(F)cc4)oc3cc21 149631032 YEXIPCHJALDFBO-UHFFFAOYSA-N 442.512 4.233 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@@H]1CCCO1 169000880 GHYRDLJRGXMERZ-HWHXTQLESA-N 426.601 4.045 0 1 IIAF CN(C)CCCC(=O)N1N=C(c2cc(F)ccc2F)S[C@]12CCOc1ccccc12 200372928 CIJIDZKZWPURHK-QFIPXVFZSA-N 431.508 4.179 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N[C@@H](C)C(=O)O)no2)cc1C#N 202711601 IYWOYGVPVALNEZ-VBKZILBWSA-N 432.480 4.112 0 1 IIAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cn2ccnc12)C(=O)C1CC1 299828397 RCTZKBLBFRDXNO-UHFFFAOYSA-N 445.441 4.406 0 1 IIAF CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(O)cc([C@@H]3CCC[C@@H]3C)n2)c1O 299837361 OJYVDVJJTVJQMP-NWDGAFQWSA-N 425.938 4.371 0 1 IIAF NS(=O)(=O)c1ccc(CCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)cc1 586929686 GZOSNKFUTPNASC-UHFFFAOYSA-N 437.365 4.033 0 1 IIAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 586962657 UJSQYUKCBYTZKH-RXMQYKEDSA-N 434.241 4.275 0 1 IIAF O=C(O)c1cccnc1SCc1nc2c(Br)ccc(Br)c2[nH]1 586967267 SMJPDBNCIRVXFQ-UHFFFAOYSA-N 443.120 4.473 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3nc(Br)c[nH]c-3n2)C[C@H]2CCCC[C@@H]21 587026884 MRLGMUIPGJJNBF-RDBSUJKOSA-N 446.374 4.203 0 1 IIAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587094383 QXXNYMZHOGFZGD-YFKPBYRVSA-N 434.134 4.354 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ncc(Br)cc1Br)[C@@H](C2)C3=O 587412506 ILUAGJQTGYNXRV-QFYYESIMSA-N 425.076 4.104 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2ccc(C(=O)O)c(N)c21 587472316 GFYKXGLLZIJQAM-AREMUKBSSA-N 443.455 4.079 0 1 IIAF COc1cc(OC)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C(C)=O 587597627 ZONQCWKORBPWST-DHLKQENFSA-N 434.444 4.489 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 587721369 PPMHEIDGWLVUIR-CQLKUDPESA-N 445.210 4.217 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OC)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587725481 QJTSSQDBAJJIRR-GIPWTMENSA-N 440.284 4.077 0 1 IIAF CC(=O)C[C@]1(c2cccc(NC(C)=O)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587739507 AATKZHYGDALFQZ-LAJNKCICSA-N 433.321 4.304 0 1 IIAF COc1cc2c(cc1OC)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)[C@@H](N=O)C2 587743188 WKDSFZWPWWVOHW-KEPYVXIBSA-N 435.293 4.074 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3c(s2)SCC(=O)N3)N1 587855986 HQBOPVBORCBIII-QPFGOUBPSA-N 427.364 4.492 0 1 IIAF COC(=O)[C@H]1CN(Cc2ccccc2)CC[C@@]12NCCc1cc(-c3ccccc3)ccc12 962665028 LCQZVVWJXMPTRH-IAPPQJPRSA-N 426.560 4.390 0 1 IIAF CC(=O)[C@H](c1ccccc1C(=O)O)[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962697042 BDBPVFWJEIDZCI-XTZPKPCCSA-N 427.541 4.476 0 1 IIAF CC(C)c1nn(C)c2c1[C@](c1ccc(F)cc1)(c1cnn(-c3ccc(F)cc3)c1N)NCC2 962912516 PGRXTSXGFPPDGT-VWLOTQADSA-N 448.521 4.027 0 1 IIAF COc1ccc([C@]2(CC(=O)C(F)(F)C(F)(F)F)NCCc3c2c(C(C)C)nn3C)cc1 962922924 RZFHXXPOPNDBOY-IBGZPJMESA-N 445.432 4.098 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CC[C@H]1C1CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807161 JDNOVXSXTZVSIJ-CCLHPLFOSA-N 444.531 4.468 0 1 IIAF C[C@H]1[C@@H](c2cccc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cncc2cccnc12 1772576896 YUTBWRJYCPVPOG-SGTLLEGYSA-N 430.386 4.440 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@H](C)[C@H]2[C@H]1O 2356320342 ZMQHBXHXYMNXBF-KBTUUNCZSA-N 447.645 4.049 0 1 IIAF C[C@H]1CO[C@H]1CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356382896 RGPNYVBWRHBEEH-JXOWHFPASA-N 434.661 4.399 0 1 IIAF Cc1cc2nc3n(c2cc1C)C[C@@H]1C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N(C)[C@H]31 36378246 PWYLNNPAXMUKHR-DQLDELGASA-N 442.485 4.363 0 3 IIAF COC(=O)[C@@H]1CCC(=O)N1[C@H](c1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 1654622 JVSZCAMFRJWINK-GBXCKJPGSA-N 449.503 4.119 0 1 IIAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4053496 BWNKEXIHGCDTOX-QQKQFIJSSA-N 430.504 4.027 0 1 IIAF O=C(O)CCCCC[C@H](CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccnc1 13730224 KLZLMTUKYHZEBQ-OAHLLOKOSA-N 445.368 4.486 0 1 IIAF CCCc1ncc(C(=O)OCC)c(NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n1 13832815 CNNNABRQSKHEPN-UHFFFAOYSA-N 443.511 4.065 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@H]2C[C@H]2CC[C@@H](OC(=O)/C(C)=C\C)[C@@H](C)[C@]12C 15055034 GNUFDZISEWLEOG-NFCGWYTGSA-N 430.541 4.440 0 1 IIAF endogenous,in-man COc1ccc(-c2nc(S(=O)(=O)CC(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1 28219441 VRGHZDFUCKFVBQ-UHFFFAOYSA-N 426.416 4.097 0 1 IIAF Cc1cc2c(cc1Cl)SC1=N[C@@H](CSCc3ccccc3)CN1S2(=O)=O 35010353 UTXSDAODTQGINP-CQSZACIVSA-N 425.000 4.416 0 1 IIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cc(C)cc(C)c2)n2nccc2N1 40412520 PXJHDIZWNBCWNO-RUZDIDTESA-N 445.542 4.277 0 1 IIAF CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@@H]1CCc2ccc(O)cc2C1 45254542 WBZRGAFDKQUGFB-XMMPIXPASA-N 444.623 4.332 0 1 IIAF CCCNC(=O)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2 45336078 ZSJWLYSFECLEED-DKRHUIDYSA-N 442.559 4.255 0 1 IIAF COc1ccccc1CCNC(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F 82159062 UKGFSENXHROCSV-UHFFFAOYSA-N 434.515 4.254 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2cccc(O)c2)nc2c(NCc3ccc(F)cc3)ncnc21 82185484 FEYVYGIJSBFECV-FQEVSTJZSA-N 446.530 4.434 0 1 IIAF O=C(NCc1ccccc1)[C@H]1CC[C@]23CCN(CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 84618335 ZUURCFBMXFSBDG-MXSCXNJPSA-N 430.592 4.405 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](NCC)CC2 88260958 KQCCVDFBLRKHGL-JWQCQUIFSA-N 428.642 4.199 0 1 IIAF CCOC(=O)N(c1ccccc1)C1CCN(CCn2c(=O)n(C3CC3)c3ccccc32)CC1 95593921 OQEVMUXLFSRYRW-UHFFFAOYSA-N 448.567 4.265 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)CNCCC2 115007303 KBMFOUDQAKQTJT-UHFFFAOYSA-N 438.453 4.446 0 1 IIAF COC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cccc(F)c3)cc2[nH]1 142073170 NRVSODHOIGHPPT-UHFFFAOYSA-N 432.411 4.364 0 1 IIAF COc1ccc(CN2C[C@H]3[C@H]4Cc5ccc(OC)cc5[C@@]3(CCN4CC3CC3)CC2=O)cc1 169711842 DATRDRAHVTVUST-ZRRKCSAHSA-N 446.591 4.031 0 1 IIAF CNCc1cccc(-c2ccc(S(=O)(=O)Nc3c(CC(C)C)nn(C)c3C)cc2)c1 199934843 RTINSZYNDQPWSQ-UHFFFAOYSA-N 426.586 4.114 0 1 IIAF CC(C)CCOC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O 206827758 IZLKKNJNSCPGRY-GOSISDBHSA-N 438.933 4.390 0 1 IIAF COc1ccc(-c2cc3c(C(=O)NS(=O)(=O)c4ccccc4)n[nH]c3cc2Cl)cc1 216022957 CRMBQGHZPPBNHZ-UHFFFAOYSA-N 441.896 4.011 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)C1CCOCC1 261186340 XOPDSATVNGEEAY-JKIUYZKVSA-N 440.628 4.293 0 1 IIAF COC(=O)C[C@@H]1Oc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(OC)cc1 299866926 WZHUGQZJBCPDAN-NRFANRHFSA-N 443.455 4.088 0 1 IIAF CC[C@@]1(C)C[C@H]1c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586893462 XZMOBNGIGMBJII-LVXARBLLSA-N 431.584 4.466 0 1 IIAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc(F)c(-n3cccn3)cc2[nH]1 587000215 NRNRJBWASPOKEX-UHFFFAOYSA-N 441.216 4.129 0 1 IIAF Cc1cc(Br)c2[nH]c([C@H](CC(=O)O)NC(=O)OCc3ccccc3)nc2c1 587202469 IOEXAHLEHWURFV-HNNXBMFYSA-N 432.274 4.076 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1c[nH]c4ccc(Br)cc4c1=N)[C@@H](C2)C3=O 587417812 MJQXCLISGGGNQX-QKKBWIMNSA-N 425.282 4.081 0 1 IIAF COc1cc2c3c(c1)O[C@H](C1=C(N4CCOCC4)/C(=C/c4ccccc4)CC1)[C@@H](C2)C3=O 587445893 YSCOVJAABFUQBS-PNKVOXASSA-N 429.516 4.275 0 1 IIAF COc1ccc([C@]2(C[C@H](C)C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587598551 BOCIRWMCIRNJHM-MOUXGWKHSA-N 434.444 4.369 0 1 IIAF CCn1nc(C(F)(F)F)cc1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658115 GNAKXIUBMQHJMT-UHFFFAOYSA-N 430.361 4.126 0 1 IIAF COc1ccc2c(c1OC)[C@H](C1(c3cccc(Br)c3)COC1)N(C)[C@@H](C)C2 962626739 MZORBPSTRNKBIE-LHSJRXKWSA-N 432.358 4.352 0 1 IIAF CCOC(=O)C(=O)C[C@]1(C(C)(C)C)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962645760 YEGRYRVRZYXKBS-AJTFRIOCSA-N 434.580 4.197 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(C=C(c3ccncc3)Oc3ccccc32)N1 962979510 SQNMEMBSLVZKNV-GAJHUEQPSA-N 440.833 4.289 0 1 IIAF Cc1cc(C)c2c(c1)[C@]1(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)[C@@H](N)CC2 963186656 QVNUAIBOZWYJRR-WWMYMODYSA-N 438.877 4.092 0 1 IIAF CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)C(C)(C)C)=NN1 3786530 JEMYGNVLSKQTER-UHFFFAOYSA-N 426.387 4.137 0 1 IIAF CC(C)(C)c1ccc(Oc2cccc([C@H]3SCC(=O)N3[C@@H](CC(=O)O)C(=O)O)c2)cc1 27842997 UHVSLERTCWDQPU-GHTZIAJQSA-N 443.521 4.278 0 1 IIAF CCCCc1ccc(NC(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1 42889958 AFPGELQHFFQQQT-UHFFFAOYSA-N 441.597 4.375 0 1 IIAF CN(C)[C@@H]1CCc2c(c3ccccc3n2S(=O)(=O)c2ccc(Br)cc2)C1 60325484 JYALINAZNWGRCN-OAHLLOKOSA-N 433.371 4.060 0 1 IIAF COc1cccc2c1O[C@@H](CN1[C@H]3CC[C@@H]1C[C@@](O)(c1cccc(C(F)(F)F)c1)C3)CO2 100984918 UHGKJGAMYDOTJX-QPXQOZNCSA-N 449.469 4.368 0 1 IIAF Cc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(CC3CCOCC3)n2n1 118824135 GKTDYLIQEOSGRM-UHFFFAOYSA-N 428.540 4.217 0 1 IIAF CCN1c2ncc(CCOc3cc(O)nc4ccccc34)cc2C(=O)N(C)c2cccnc21 145468826 WCFTUUJKTGUEQR-UHFFFAOYSA-N 441.491 4.100 0 1 IIAF O=C(Nc1ccc(OC2CCN(C(=O)C3CCCC3)CC2)cc1)N1Cc2ccncc2C1 166127561 SWVMBWLDIOWBSV-UHFFFAOYSA-N 434.540 4.189 0 1 IIAF O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(NS(=O)(=O)c2nccs2)c1 169304749 FIUHJUUOJQWCLW-UHFFFAOYSA-N 442.547 4.320 0 1 IIAF O=S(=O)(c1ccc(Cl)c(Cl)c1)c1cnc2c(F)cccc2c1N1CCOCC1 201540281 GIGAHSOQZVFIRA-UHFFFAOYSA-N 441.311 4.350 0 1 IIAF Cc1nc2ccc(Nc3nc(C)c(C(N)=O)c(=O)n3Cc3ccc(Cl)cc3)cc2s1 219549756 KSRYBMYKPHYNQP-UHFFFAOYSA-N 439.928 4.014 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2Cc3occ(C)c3[C@@H](OC(=O)C(C)C)[C@]2(C)[C@H]1C(=O)O 238746625 SABUZQXEYDMEFA-SNXUAGBVSA-N 432.513 4.380 0 1 IIAF COC(=O)c1cccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c12 587231222 NZUAXBAQIGRKDG-UHFFFAOYSA-N 430.464 4.239 0 1 IIAF COC(=O)c1cc2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2c(F)c1Nc1ccccc1 587250408 TZLMWCUXAIKQHL-UHFFFAOYSA-N 434.427 4.109 0 1 IIAF CC(C)(C)OC(=O)Nc1ccc(Br)cc1-c1ccc2c(O)nc(O)nc2n1 587367561 YVIADALTXXBFNK-UHFFFAOYSA-N 433.262 4.213 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(-c4nn(-c5ccccc5)cc4C=O)o1)[C@@H](C2)C3=O 587430434 FLUUPLNDMISXPP-BVZFJXPGSA-N 426.428 4.442 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587592626 BFIPBAMAIWXVDM-NDIWIEOSSA-N 430.456 4.375 0 1 IIAF CC(=O)N1CC[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(F)cc2C1 587729882 ICXGQSAINZUERM-LAJNKCICSA-N 435.312 4.257 0 1 IIAF Cc1cc(C)n(C[C@]2(c3cccc(N)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587762800 GDHYGEBUEQAMKB-WHEQGISXSA-N 443.364 4.462 0 1 IIAF N=C(N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCC(=O)c4ccccc4)ccc3c2)no1 653861037 GIHDDUHMYLFRAW-NRFANRHFSA-N 441.491 4.182 0 1 IIAF N[C@H]1CC[C@H](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1 1772646010 GPWHPAPWDUMHKB-HAQNSBGRSA-N 432.974 4.056 0 1 IIAF CC1(C)O[C@@]2([C@@H]3C[C@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356297029 PNLVLSOGXIYPRO-XAFTVMCFSA-N 441.660 4.441 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C[C@@H]2CC[C@H](OC(=O)C(C)C)[C@@H](C(=O)O)[C@]21C 2356590167 FQWWVFXVGRJJTK-AAZBBFIMSA-N 432.513 4.380 0 1 IIAF COC(=O)C1(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 12726508 KBGKBYKTUJJNAG-QGZVFWFLSA-N 436.936 4.413 0 3 IIAF Cc1cccc(C)c1-n1nnnc1[C@]1(C)CCC(=O)N1Cc1cccc(C(F)(F)F)c1 95599957 KPSMJOADVVGYJS-NRFANRHFSA-N 429.446 4.336 0 3 IIAF Nc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2ccncc2)CC1 11524145 LBZMNIFAENXMMT-UHFFFAOYSA-N 444.966 4.478 0 1 IIAF CC(C)CCn1cc2c(nc(NC(=O)NC3CCCCC3)n3nc(-c4ccco4)nc23)n1 13607043 GBXZOCKRXCNJKL-UHFFFAOYSA-N 436.520 4.234 0 1 IIAF Cc1noc(NS(=O)(=O)c2cccc(OCCO)c2-c2ccc(CC(C)C)cc2)c1C 13782463 MREAACATPHJTCH-UHFFFAOYSA-N 444.553 4.329 0 1 IIAF Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N3CC2 27205829 BDCWPZJIZNJTKZ-QHCPKHFHSA-N 429.907 4.145 0 1 IIAF COc1cccc(Cc2cc(C)nn(CCNc3ccc(Br)cc3)c2=O)c1 43060923 BAEBVTTYCBRAID-UHFFFAOYSA-N 428.330 4.026 0 1 IIAF COc1cccc(-c2cc(C(=O)Nc3coc4cc(O)cc(O)c4c3=O)ccc2OC)c1 45353897 QLBXMEPUKIRLHJ-UHFFFAOYSA-N 433.416 4.141 0 1 IIAF Cc1nc(-c2ccc(Cl)cc2)oc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1 73240308 RKSVANZSSOLNAQ-SFHVURJKSA-N 439.899 4.400 0 1 IIAF O=c1c(NCC2CC2)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N2 82205906 BRHCKRRWNWOENB-IAGOWNOFSA-N 435.355 4.096 0 1 IIAF CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(OCCCF)cc3)n2)ncn1 84705994 DPLQZLXKLQTGRU-UHFFFAOYSA-N 429.521 4.435 0 1 IIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C4=CCCCC4)cc3[C@@H]21 95600078 OISKMIDGBWGEMM-IHLLOCCUSA-N 442.556 4.321 0 1 IIAF O=C(c1ccc2c(c1)OCO2)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@H]21 95877723 GOPAEMMLDRHIFQ-SWHJIRTISA-N 428.488 4.072 0 1 IIAF CC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(c4ccccc4)C3=O)cc2)ccn1 96142553 VLRASMWAYRRMJO-UHFFFAOYSA-N 431.452 4.306 0 1 IIAF O=C1CCCN1CCN(c1sc2ccccc2c1Cl)S(=O)(=O)c1ccccc1 115229986 AMUMTZYKEYLTAZ-UHFFFAOYSA-N 434.970 4.372 0 1 IIAF Cc1nc([C@@H](NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3CC3)cn2)C(C)(C)C)no1 146349413 QQHUAMRKLIORPN-MGPLVRAMSA-N 426.439 4.497 0 1 IIAF CC1(N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)CCCC1 148511832 MGQLSDQRGTUMLO-KRWDZBQOSA-N 436.524 4.028 0 1 IIAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(OCC6CC6)ccc5[nH]4)c3N)ccc2[nH]1 150060706 HEVVAJIKBWBWSD-UHFFFAOYSA-N 426.480 4.140 0 1 IIAF O=C1OC2(CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)c2ncccc21 169200268 AHCMYYHZZIEMIL-UHFFFAOYSA-N 431.883 4.339 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccc(C)o4)[C@H]3c3cccc(O)c3)sc2c1 169693274 UJSMWESZJGFIKV-VQTJNVASSA-N 446.484 4.368 0 1 IIAF COc1ncccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695860 QCWKXUNELBCBBI-FCHUYYIVSA-N 432.476 4.239 0 1 IIAF CC(C)(c1ccccc1)c1noc(N[C@H]2CC[C@H](CNS(=O)(=O)C(C)(C)C)CC2)n1 169710808 RZHOXJPVNANMDN-MAEOIBBWSA-N 434.606 4.084 0 1 IIAF COc1ccc2c3c1O[C@H]1C=C([C@H](O)CCCc4ccccc4)C[C@@H]4[C@H](C2)N(C)CC[C@]314 194994528 GVQYWTYGEXPKAL-RUOSXYHPSA-N 431.576 4.284 0 1 IIAF CCCCCCC(=O)[C@@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195282332 FCHDEYAUSQPNNT-JBWVFTETSA-N 437.580 4.176 0 1 IIAF CC(C)N1CCC[C@H](COC(=O)c2ccccc2N2C(=O)C[C@@H](Cc3ccccc3)C2=O)C1 195449635 OEGVJZFGLYQAFE-FCHUYYIVSA-N 448.563 4.086 0 1 IIAF CCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)N(c2ccccc2)O[C@]12C(=O)Nc1ccccc12 223638684 VRMSEWQQMNVLKT-FBLLAGFSSA-N 432.451 4.346 0 1 IIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NC[C@@H](O)CC 299875263 CSCUSVCBGGZHIU-GDIGMMSISA-N 443.357 4.489 0 1 IIAF Cn1cc(-c2cnc3ccnc(NS(=O)(=O)c4c(Cl)cccc4Cl)c3c2)cn1 473106321 WMOATCYEIGTGLW-UHFFFAOYSA-N 434.308 4.138 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(OC(C)(C)C)c(F)cc3N)[nH]c2c1 587135846 GMVGDBGJTRKPGE-UHFFFAOYSA-N 434.537 4.207 0 1 IIAF Cn1cc([C@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587337572 BJLLZMZPFGTYRL-RDGATRHJSA-N 431.419 4.362 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1ccccc1NS(=O)(=O)c1ccc(C)cc1)[C@@H](C2)C3=O 587448467 JIUVJNQNOUJTIW-NBGIEHNGSA-N 449.528 4.467 0 1 IIAF COc1cc2c3c(c1)O[C@@](C(C)C)([C@@]1([C@H](C)CC(=O)O)CC[C@@H](C)C(=O)C1)[C@@H](C2)C3=O 587451742 RDRYAYCNEJNQRP-RNVFIADOSA-N 428.525 4.324 0 1 IIAF CCCc1c(O)ccc2c1O[C@](/C=C\N(C)C)(c1nn(CC)cc1Br)CC2=O 587460321 TUQKGLRGZNKTAR-XPTLAUCJSA-N 448.361 4.260 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2ccc(F)cc2Cl)nn1 587573399 WHHPMXAAQNRKMK-SIKLNZKXSA-N 437.814 4.468 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(I)c[nH]2)N1 587733700 PJWFPZACVJRSFU-WJWGPLDTSA-N 435.078 4.145 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C[C@@H]3C[C@H](C2)N3C(=O)OC(C)(C)C)N1 587769072 MWVKSSBURJEGNI-HSHBSQODSA-N 425.342 4.490 0 1 IIAF CCOc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587802739 UNCJTHOTJJRODZ-NSPYISDASA-N 438.293 4.074 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(CN3CCOCC3)cs2)N1 587850499 ZBQZCZNAVIKQGL-ZUOKHONESA-N 439.394 4.280 0 1 IIAF Clc1ccc(Cl)c(CN2CCN(c3nc4ncccc4nc3NC3CC3)CC2)c1 653674074 SJTLNPJSZQZYKH-UHFFFAOYSA-N 429.355 4.228 0 1 IIAF O=C1COc2cc3ncnc(Nc4cccc(F)c4)c3cc2N1CCCN1CCCCC1 653742670 NMGRSSSWULRTSA-UHFFFAOYSA-N 435.503 4.114 0 1 IIAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccs4)nc3)c2)c1 653887047 HZWOEZYRWOOBJK-UHFFFAOYSA-N 430.489 4.135 0 1 IIAF CC(C)(C)OC(=O)N1CCC(F)([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)CC1 962729676 JDNLNQYGPZVSJS-JKSUJKDBSA-N 430.442 4.113 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccc(CN3CC=CC3)cc2)(C2CC2)N1 962976488 ZYHRIQGDUBKAPJ-HYBUGGRVSA-N 444.909 4.243 0 1 IIAF CCN1C=C(C(=O)O)[C@@]2(c3ccsc3CCN2Cc2cccnc2)c2cccc(OC)c21 963000296 VFYCPQUWSYHRRV-RUZDIDTESA-N 447.560 4.262 0 1 IIAF CCc1ccc(-c2nc3ncccn3c2[C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963233534 OWNSOACPLVECCW-LADGPHEKSA-N 449.514 4.195 0 1 IIAF CCCC(=O)N[C@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 1772638649 VQLTVUOLVFKANO-DGYXAIABSA-N 426.601 4.308 0 1 IIAF CCCOC(=O)N1N=C(c2cccc(OC)c2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 1857585326 NYBNQCKZICUQNR-IBGZPJMESA-N 428.485 4.419 0 1 IIAF CCCCSC(=O)c1c(O)c2c(c3c1O[C@@H]1OCCC[C@@H]1C3)O[C@H]1OCCC[C@@H]1C2 1857636356 DXDQELPHUDZMJP-CYTJWVDNSA-N 434.554 4.441 0 1 IIAF CCC(=O)N[C@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1 1857753340 BWVFZYOLGYHOEC-KRWDZBQOSA-N 427.508 4.314 0 1 IIAF CC(=CCn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@@H]21 2356787415 BKQXLKBEZUKCRP-JJOHKHTFSA-N 438.640 4.336 0 1 IIAF O=C(NCCOCCO)c1c(-c2ccccc2Cl)noc1-c1ccc(F)cc1Cl 2482127 JITYOCBQXLKVCQ-UHFFFAOYSA-N 439.270 4.193 0 1 IIAF CC(=O)c1ccc(N2CCN(c3ncnc4onc(-c5ccc(Cl)cc5)c34)CC2)cc1 8603629 YIDUIQXZXUVAEQ-UHFFFAOYSA-N 433.899 4.467 0 1 IIAF CC[C@@H](C)[C@H]1CCCc2c1nn(-c1ccc(F)cc1)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13833990 DAFUDGKDVLOKKI-RGPGWKHHSA-N 430.520 4.077 0 1 IIAF O=C1SC2(CCCC2)C(=O)N1CCCCN1CCCN(c2noc3ccccc23)CC1 27197548 FOWNWEAIIITWBW-UHFFFAOYSA-N 442.585 4.128 0 1 IIAF Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3ccccn3)nn1)CC2 29488313 NJVYDCOGBBSARM-UHFFFAOYSA-N 429.402 4.372 0 1 IIAF O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OCCCNCCCO)ccc1Cl 38453907 LHQVVDIEPGMAMY-UHFFFAOYSA-N 435.008 4.027 0 1 IIAF COc1cc2ncn(-c3cc(OCc4sccc4Cl)c(C(N)=O)s3)c2cc1OC 40935726 ZTWJDVNPCLUQPU-UHFFFAOYSA-N 449.941 4.497 0 1 IIAF CCC(CC)C(=O)Nc1ccc(N2CCN([C@@H](C(=O)OC)c3ccccc3)CC2)c(F)c1 72181599 WEUJYLUIDOWNGH-HSZRJFAPSA-N 441.547 4.237 0 1 IIAF CN(CCCc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@H](N)CC2)S(=O)(=O)CC1CC1 88260972 LBXZITBRCBESHX-JWQCQUIFSA-N 444.616 4.030 0 1 IIAF CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)c(Cl)c(C)nc12 95588966 BSISSUNJPDLZBD-UHFFFAOYSA-N 432.927 4.426 0 1 IIAF Cc1ccc2oc(=O)cc(Cn3c4ccccc4n4c(=O)cc(C(F)(F)F)nc34)c2c1 96934506 BYENWAUFDQPVIV-UHFFFAOYSA-N 425.366 4.131 0 1 IIAF C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@@H]1c1cccnc1 103191571 PFDPPQZOUVJMBV-VVVCHXIZSA-N 446.743 4.115 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)NC3CCN(C4CCOCC4)CC3)cc12 114712943 AELREHHFZSJJGU-UHFFFAOYSA-N 430.618 4.285 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C5=CN[C@@H](C(C)=O)N5)[C@@]4(C)CC[C@@H]32)C1 118920991 IOHCFHGYJIIWEM-IRTDTLKWSA-N 426.601 4.446 0 1 IIAF CCNc1ccc(Oc2ccccc2)c(-c2nn(C)c(=O)c3[nH]c(C(=O)OCC)cc23)c1 146721785 TYIIDVJWGQZGCX-UHFFFAOYSA-N 432.480 4.329 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(F)cc4[nH]3)ccnc2N1 150323693 LPPZWXHIMYOQLB-FKBYEOEOSA-N 428.423 4.416 0 1 IIAF CC(=O)NCc1ccc2c(c1)CN(C(=O)Nc1ccc(NC(=O)CC3CCCC3)cc1)C2 167039072 JYJJCAHFYPVTJN-UHFFFAOYSA-N 434.540 4.389 0 1 IIAF Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2C[C@@H]2CCCCO2)cc(-n2nc(C)nc2C)n1 205287386 PESKSTAIYHVYDH-XUVXKRRUSA-N 443.555 4.172 0 1 IIAF CN1CCN(CCCOc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)CC1 219350487 ZAAMHUPIEBZIDC-UHFFFAOYSA-N 427.932 4.203 0 1 IIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1ccc(C(C)(F)F)cc1F 226113705 JKPMOPSJPVARMR-RBZYPMLTSA-N 444.841 4.260 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 253691815 TWNQTEKQRQGYTH-JAEAFUFXSA-N 445.648 4.479 0 1 IIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299881667 OKPWZHGCOYEHJY-POZUXBRTSA-N 425.287 4.111 0 1 IIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(F)c(F)cc2[nH]1 586978340 OYQMXKPNPSWBNS-NSHDSACASA-N 447.077 4.314 0 1 IIAF O=C(O)COc1ccccc1OCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586989487 LBIROEWJNRADFV-UHFFFAOYSA-N 427.412 4.194 0 1 IIAF N=C(N)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587170713 GJKKITUTLKLZLS-UHFFFAOYSA-N 443.891 4.107 0 1 IIAF COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1CC(=O)O 587348280 GXCAMKTUKIDWRL-NOZRDPDXSA-N 436.435 4.441 0 1 IIAF COc1ccc(OC2=COc3cc(O)ccc3[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587410525 XFTVPCWUAORDQJ-RUZDIDTESA-N 431.444 4.465 0 1 IIAF C[C@]1(c2ccc(S(=O)(=O)C(F)F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557250 QWJJSSRFPZWEST-PGRDOPGGSA-N 446.427 4.266 0 1 IIAF CCC[C@]1(c2cc3c(cc2N)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579817 QOOINJSMRSOWGE-WIOPSUGQSA-N 433.460 4.403 0 1 IIAF CC(=O)[C@H](c1ccccc1C(=O)O)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587828048 QZOUEFWVGZBDPH-PYDSDUHUSA-N 434.305 4.409 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1n[nH]c(C)c1Br 587861193 MOUHISNLQZYWQV-UHFFFAOYSA-N 429.196 4.060 0 1 IIAF Cc1ccc(N(CC(=O)Nc2cc(Cl)ccc2C)S(=O)(=O)c2c(C)noc2C)cc1 618006350 GZZPXWBSRYZBOE-UHFFFAOYSA-N 447.944 4.396 0 1 IIAF Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@@H](C(=O)NCCCN2CCCC2)C1 618007119 JUMNBASSXXDEFM-HXUWFJFHSA-N 445.007 4.118 0 1 IIAF CC(C)(C)[C@]1(CCCCCC(=O)O)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962646808 XKYDOIDBDUOKSJ-JLTOFOAXSA-N 431.451 4.461 0 1 IIAF Cc1ccc([C@]2(C[C@H]3CC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963234426 QLDUOSGSVAAFBL-WFIPOVAOSA-N 444.531 4.277 0 1 IIAF COc1cc(C(=O)N[C@@H](COC(=O)NC(C)(C)C)c2ccccc2)ccc1-c1cn[nH]c1 1772636327 AQFNYWZXUKXWDN-FQEVSTJZSA-N 436.512 4.081 0 1 IIAF CCCCC[C@H](C[C@@H]1CC[C@@H](C)C(=O)N(C)C=CCC(=O)O[C@@H](C(C)C)C(=O)O1)OC 2356409145 AOZCVYYAEZOYGW-JBPLPALLSA-N 439.593 4.244 0 1 IIAF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356481164 GBASRNPKZKITEM-VNICAFTMSA-N 434.661 4.301 0 1 IIAF CC1=C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2cccnc2[nH]1 2356487429 AQJIAWJOXLGSBF-OTWHNJEPSA-N 440.588 4.362 0 1 IIAF COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)O[C@H](C(C)C)[C@H]4OC)cc1OC 2356655644 JTDVXZLRFWLDTN-GGAORHGYSA-N 442.464 4.296 0 1 IIAF COc1ccccc1[C@@H]1CN2C(=O)CN(C3CCCC3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2127463 ZBUCLSJXJXDPSM-CCLHPLFOSA-N 443.547 4.151 0 1 IIAF biogenic O=c1[nH]c2c(O)ccc(CCNCCCCCCNCC(F)(F)c3ccccc3)c2s1 3799443 HQMPBZLOQVAZHO-UHFFFAOYSA-N 449.567 4.369 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4079963 UTGKAFSCYFKJTJ-NOZRDPDXSA-N 447.535 4.413 0 1 IIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 4295781 YRVFTOUIQHESCW-NOZRDPDXSA-N 448.494 4.294 0 1 IIAF Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NCCCOC(C)C)n2n1 20377184 MHUDZUQSUXLJRJ-UHFFFAOYSA-N 443.555 4.405 0 1 IIAF CN(C)Cc1ccn2c(-c3ccnc(N)n3)c(-c3ccc(F)c(Br)c3)nc2c1 28963811 BKJWKUMTUMMVEZ-UHFFFAOYSA-N 441.308 4.004 0 1 IIAF C[C@H](CCC[C@@](C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 33820979 JGEBMCVWDISKRI-VUGXLAPOSA-N 434.661 4.447 0 1 IIAF Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 40368862 NYZTYOCWQZDJNH-VOCIWFSCSA-N 443.587 4.469 0 1 IIAF COCCCNc1ncc(C(=O)NCc2ccccc2Cl)c(-c2ccc(F)cc2)n1 82140657 ATQMZQSWGJQLDL-UHFFFAOYSA-N 428.895 4.315 0 1 IIAF CC(C)CCNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](CC1CCCCC1)N2 82207602 BRESSCQWJCXSPZ-NRFANRHFSA-N 442.579 4.420 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2cccc(O)c2)nc2c(NCc3cccs3)ncnc21 82222806 RLBLVQGEYMPMMT-KRWDZBQOSA-N 434.569 4.357 0 1 IIAF Cc1cc(C)n(C[C@@H](C)NC(=O)c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)n1 166507948 QMHGAKWHOCLSKC-MRXNPFEDSA-N 435.503 4.005 0 1 IIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](c4ccccc4)C4(O)CCCC4)ncc23)ccn1 219770444 BUUIDLPTFRIPNE-QHCPKHFHSA-N 442.523 4.496 0 1 IIAF O=S(=O)(c1cccc2ccccc12)n1ccc2ccc([C@@]3(O)CCN4CCC[C@H]4C3)cc21 253636225 WHASPDDANATWBF-BKMJKUGQSA-N 446.572 4.477 0 1 IIAF O=C(Nc1ccccc1Cl)c1nc2c(Br)ncc(Br)c2[nH]1 587060907 VYOBTKLZVPTZMT-UHFFFAOYSA-N 430.487 4.389 0 1 IIAF Nc1ccc(-c2ccc3[nH]c(-c4cc(Cn5ccc(C(F)(F)F)n5)on4)nc3c2)cc1N 587118514 NWJCBGVNNJQOAL-UHFFFAOYSA-N 439.401 4.313 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(-n4ccnc4)c(Br)c1)[C@@H](C2)C3=O 587412622 JIMOSPRCJFFKJJ-BTYIYWSLSA-N 425.282 4.306 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)OCC)C1)CC2=O 587490513 XTBGPLMUDVLWOC-MZNJEOGPSA-N 447.528 4.011 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587760321 XRXMCMLNYXTLTJ-WLRWDXFRSA-N 431.309 4.441 0 1 IIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cccc(O)c2[nH]1 587788246 SNQAMVQHWKJRRC-UHFFFAOYSA-N 436.420 4.243 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793925 FOVZAQJYGIJSQX-FPTDNZKUSA-N 448.332 4.462 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)([C@H]2C(=O)[C@@]3(C)CC[C@H]2C3(C)C)N1 587826546 HXDUYUZTEFJBQQ-UZEHCUFJSA-N 438.337 4.044 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C2/SCC(=O)N2C)(C(C)(C)C)N1 587857528 KWUICHNROLYARG-MJBWIHHWSA-N 427.383 4.410 0 1 IIAF O=C1c2ccc(OC3CCN(C4CCC4)CC3)cc2CCN1C1CCN(C2CCC2)CC1 653757890 WGGOOXADDFSJLX-UHFFFAOYSA-N 437.628 4.098 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2cccc(Cl)c2)(C2CCNCC2)N1 962961352 ROWUXACWSGAALI-UTKZUKDTSA-N 441.305 4.114 0 1 IIAF Cc1cc2c(cc1O)[C@@H](c1ccc(OC(F)F)c(OC3CCCC3)c1)N[C@H](C(=O)O)C2 963474133 UTUNEFGYLXLJHU-LAUBAEHRSA-N 433.451 4.312 0 1 IIAF CC(C)(C(=O)NC[C@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)c1ccccc1 1772638910 IPESIZNXIXXPJK-NRFANRHFSA-N 448.529 4.081 0 1 IIAF Cn1cc(-c2ccc3nc(NC(=O)c4ncccc4Cl)cn3n2)c(-c2ccc(F)cc2)n1 1772643780 FJQIOSAVNKSTFI-UHFFFAOYSA-N 447.861 4.237 0 1 IIAF CC(C)CCC[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356525216 WQNLWBLMUXYKLK-MHEUCEPLSA-N 434.661 4.445 0 1 IIAF C=CCNc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCSCC3)[C@H](O)[C@H]1[C@@H]2C 3840500 JJEYWLIEUGCZLV-CMBVVXLVSA-N 449.686 4.006 0 1 IIAF biogenic CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4310573 CRHSTTRDSOBJSW-VLSUOOLDSA-N 432.561 4.137 0 1 IIAF C[C@H]1CCC[C@@H](C)N1C(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O 8933413 LPLHLIKNCGWZLI-HDICACEKSA-N 446.526 4.328 0 1 IIAF O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2ccc3nonc3c2)CC1 12307475 INKWOZOMSYCYQH-UHFFFAOYSA-N 429.480 4.261 0 1 IIAF CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Cl)c1 26657393 QPWGDXHLUSHSIJ-MRXNPFEDSA-N 449.743 4.152 0 1 IIAF CCOC(=O)N1CCc2ccc3c(C(=O)O)c(O)c(Cc4ccc(Cl)cc4)nc3c2C1 35087216 HZLIVZRHWWTLLK-UHFFFAOYSA-N 440.883 4.397 0 1 IIAF COc1cc(OC)cc([C@@H]2C3=C(Nc4cc5c(cc42)OCO5)[C@@](C)(CC(C)C)NC3=O)c1 40940437 JGSOKKAIBOAGKW-SQJMNOBHSA-N 436.508 4.179 0 1 IIAF Clc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 58582836 LQALSCMEAQLXJH-HSZRJFAPSA-N 436.991 4.024 0 1 IIAF c1ccc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2)cc1 71316306 OSPBYCRFIGNZMV-UHFFFAOYSA-N 449.518 4.458 0 1 IIAF Cc1ccccc1CNc1ncnc2c1nc(-c1cccnc1)n2CC[C@@H]1CCCN1C 82180230 RFSBXFOOIOFKQI-NRFANRHFSA-N 427.556 4.293 0 1 IIAF COc1ccccc1N1CCN(CCCCCN2Cc3nc4ccccc4cc3C2=O)CC1 96922223 KBXTVWMBODFQTI-UHFFFAOYSA-N 444.579 4.192 0 1 IIAF CCn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 100878999 CMWRRNPRWLSKFN-XHEWTTNRSA-N 442.559 4.066 0 1 IIAF O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(OCC2CC2)cc1 115652314 ZWPMGFAKLKCRSJ-MHZLTWQESA-N 442.490 4.427 0 1 IIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(C)c3C)cc2[nH]1 138072496 QKZLLWHZAFUELS-VWLOTQADSA-N 442.475 4.212 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N2Cc3ccccc3C2)n2c1COCC2)c1ccccc1 143949869 DBXZHMBWDKWDHV-JOCHJYFZSA-N 429.520 4.055 0 1 IIAF O=C(CCCCNC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)NO 147368395 ZCTMYLFBUPESPB-UHFFFAOYSA-N 442.566 4.217 0 1 IIAF O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cc(Cl)ccc1OCCN1CCCCC1 148035248 NJJWBPVPSPRTCD-UHFFFAOYSA-N 446.956 4.215 0 1 IIAF C[C@@H](NC(=O)N1CCc2cnc(Nc3cn[nH]c3)nc2C1)c1ccc(Cl)c(Cl)c1 169331030 JANWFYDVPDDQHC-LLVKDONJSA-N 432.315 4.079 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC5(CC5)C4)c3F)C2)cc1 169709339 ZMKZAYUSCIHSQY-LAUBAEHRSA-N 438.547 4.066 0 1 IIAF Cc1ccc(-c2noc(C3CC(=CCCO)C3)n2)cc1NC(=O)c1cnc2ccccn12 206112755 BWCMRRLLHHZFMK-UHFFFAOYSA-N 429.480 4.131 0 1 IIAF CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCCN(C(=O)CC3CCCC3)C2)N=C1N 209332852 UUQZJEIUVHUPML-PXDATVDWSA-N 430.637 4.081 0 1 IIAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC=C2c1ccc[n+]([O-])c1 261494554 AEEMBGRHVQPUBV-XXQYMAHKSA-N 445.581 4.464 0 1 IIAF world COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4Cc5cc(F)ccc5O4)[nH]c3c2)cc1 587173825 JTBKKSOKQWQMGI-NRFANRHFSA-N 439.468 4.188 0 1 IIAF CC[C@H](c1nc2cccc(Br)c2[nH]1)n1cc(I)c(C)n1 587185358 LDWRUEGJFWARMO-GFCCVEGCSA-N 445.102 4.434 0 1 IIAF COC(=O)c1ccc2nc(-c3ccc(NC(=O)Cc4ccccc4C)cc3O)[nH]c2c1OC 587240604 LRRSOKDFYKZSHO-UHFFFAOYSA-N 445.475 4.220 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccccn2)N1 587707046 SHECXRDIIPTIKZ-DYZYQPBXSA-N 431.227 4.283 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(F)c(F)c2)(C(=O)O)N1 587724277 GPCZQOWDVPDGST-HEIRNGJHSA-N 426.232 4.394 0 1 IIAF COC(=O)CCN1C=C[C@@]2(c3ccccc31)c1ccsc1CCN2Cc1cccnc1 962991016 CYDRFKTWQUQWJN-RUZDIDTESA-N 431.561 4.342 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@]4(C[C@H]3[C@@H]1CC[C@@H]2O)NCCc1c(C(=O)O)cccc14 963124009 PELUVVMIFBUXJM-BDCAYNESSA-N 433.548 4.154 0 1 IIAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccccc4)ncn3)cc2F)ccn1 1772613676 GWQUANCLAGWNKA-UHFFFAOYSA-N 443.438 4.082 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)NC4CCC4)cc3)C2)c1F 1772631459 KQWQPJBHWLXEBR-LAUBAEHRSA-N 440.563 4.473 0 1 IIAF CC1=NC[C@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccc(C)cc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c1nnc(NC(=O)CSc2nnc(C3CCCCC3)n2-c2ccccc2)s1 906902 OYWJWSCEADITBX-UHFFFAOYSA-N 428.587 4.460 0 3 IIAF COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4cccc(C(=O)N(C)C)c4)cn23)c1 61896746 LCZLIWJKBNFZRE-UHFFFAOYSA-N 428.492 4.337 0 3 IIAF CCCCN1C(=O)[C@H](CC(=O)NC2CCCCC2)CC(C(=O)N2CCCCCC2)=C1C 169303365 KVQPWYDJJSFGSE-FQEVSTJZSA-N 431.621 4.151 0 3 IIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4155188 JTVTVNRCIMBDLK-QQKQFIJSSA-N 430.504 4.027 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296959 HIBJQWBCAARPGE-LIUKBUMOSA-N 438.330 4.291 0 1 IIAF O=C(O)Cc1ccccc1NC(=O)C[C@@H]1CCc2cc(Cl)cc3[nH]c(C(=O)O)c1c23 13493295 GEZYNNQVBWEXJA-ZDUSSCGKSA-N 426.856 4.205 0 1 IIAF COc1ccc([C@]2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 13761554 LSQBMBUQIJTXOS-SANMLTNESA-N 430.456 4.476 0 1 IIAF C[C@]12CC[C@H](OC(=O)CCN3CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 26787991 KAKVHSSQEBAXOC-CWLOTHLCSA-N 431.617 4.232 0 1 IIAF biogenic CSc1sc(C(=N)N)cc1-c1csc(N2CCN(c3ccccc3F)CC2)n1 28005055 CTQWFTBDLQESBX-UHFFFAOYSA-N 433.603 4.343 0 1 IIAF CCCC[C@](C)(O)C/C=C/[C@H]1[C@H](SCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28010599 KHXGKVMTFFQZLH-CEGRSFFPSA-N 440.646 4.463 0 1 IIAF Cn1cnc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1ccc(C(F)(F)F)cc1 28889164 BPKFWXHEWJBXSS-UHFFFAOYSA-N 432.402 4.075 0 1 IIAF O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@H](O)Cc1cccc(C(F)(F)F)c1 29399209 BODQJJXRLLGDOE-DOJOMBEPSA-N 427.463 4.191 0 1 IIAF N[C@H](CNc1ncc(-c2ccc3c(c2)CNC3=O)s1)Cc1ccc(C(F)(F)F)cc1 49033704 UFEUMFPFVBUZRR-INIZCTEOSA-N 432.471 4.054 0 1 IIAF CCN(CC)CCN(C(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc12 49916493 CIZDAIPOMPLIPZ-UHFFFAOYSA-N 439.581 4.200 0 1 IIAF CN(C)c1ncccc1[C@H](OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)cc1 73279804 ZDGLZBVBKYHHGT-OAQYLSRUSA-N 428.964 4.197 0 1 IIAF O=C(C1CC1)[C@H](c1ccccc1F)N1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O 103264273 ISQDWPKOVPQLEP-UDKWZTAFSA-N 425.437 4.311 0 1 IIAF CC[C@H](Sc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)[C@@H](C)O 146476937 MKCHHXTWUNRKMA-HYZVFYEHSA-N 445.408 4.270 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(C)(C)O)no2)cc1C#N 202708578 YVSHJKKNMDPIAR-OAQYLSRUSA-N 432.524 4.410 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@H](N)CC2 202732705 BUSXFTXMQRDEBO-XZOQPEGZSA-N 435.033 4.202 0 1 IIAF Cc1cnc2[nH]cc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)c2c1 221757224 HSIBFHYDRWLHLF-UHFFFAOYSA-N 439.479 4.075 0 1 IIAF COc1ccc2c(OC)ccc([C@@H]3CC(c4ccc5c(c4)OCCO5)=NN3C(N)=S)c2c1 261122527 JSLLTCZNXMNXIS-FQEVSTJZSA-N 449.532 4.023 0 1 IIAF CS(=O)(=O)c1cccc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1 586924949 CZUUXOFLFVHSFD-UHFFFAOYSA-N 435.221 4.295 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(C(F)(F)F)c2[nH]1 586934949 DQUBDQOIHWULRL-HNNXBMFYSA-N 429.489 4.354 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3cc(Br)c(F)cc3F)nc-2[nH]1 587136806 WEMNRFUWNLOAHN-UHFFFAOYSA-N 432.228 4.330 0 1 IIAF C[C@]1(c2cccc(NS(C)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369790 OSGFCQFXCLVKQS-JTHBVZDNSA-N 441.480 4.177 0 1 IIAF COc1ccc(N(C(C)=O)c2nc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cs2)cc1 587450239 IFDSHOWPSPYGBS-VGSWGCGISA-N 436.489 4.334 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2cc(CC(=O)O)ccc21 587491370 UNTARCVTJGJWCZ-HHHXNRCGSA-N 442.467 4.425 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556081 IRWFVMSGVOSNSZ-URXFXBBRSA-N 440.398 4.481 0 1 IIAF CCCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc2nc(N)oc12 587577286 RVHZPDOVNAHISJ-SIKLNZKXSA-N 432.432 4.607 0 1 IIAF O=C(c1ccc(COCC(F)(F)C(F)F)cc1)n1ncc2ccc(Cl)cc2c1=O 587651796 OMJRNOFGLJBRCM-UHFFFAOYSA-N 428.769 4.155 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/C(=O)O)(c2ccc(F)cc2F)N1 587723516 ASPPGBPGIXFYIQ-NSEXXYHESA-N 426.232 4.285 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)NCCCc2ccccc2)N1 587751919 BSJKWEWEGDLCAL-IVZQSRNASA-N 433.365 4.477 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587764356 DVRNLLPHTFRHRL-YEJXKQKISA-N 433.369 4.475 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OCc3ccccc3)C2)N1 587766248 GIJGBBVKQHSOGJ-SPLOXXLWSA-N 433.321 4.360 0 1 IIAF CC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccccc1 587771440 STBWVJODOIFUFP-QKVFXAPYSA-N 444.304 4.182 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(N3CCOCC3)nc2Cl)N1 587854281 SMRBWMLBLYRTLX-OTYXRUKQSA-N 446.773 4.158 0 1 IIAF O=C(O)CN1C=C[C@@]2(c3cccc(F)c3CCN2[C@H]2CCSC2)c2cc(F)cc(F)c21 962718083 RJQRAYGDAHUOLI-NPMXOYFQSA-N 446.494 4.129 0 1 IIAF CCOP(=O)(C[C@]1(CC)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)OCC 962964961 KGJAEUSXMKZPAG-DYVFJYSZSA-N 425.796 4.089 0 1 IIAF CC[C@@]1(c2cccc(C(=O)O)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180104 GECSWXOIAGDXMW-APWZRJJASA-N 427.806 4.310 0 1 IIAF COc1cc(OC)c([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1OC 963193376 JTXUGBDBHUCITI-KSSFIOAISA-N 445.821 4.073 0 1 IIAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2F)ccc1Oc1cccc(Cl)c1 1857577657 NGQBXOUTPJIBQD-UHFFFAOYSA-N 434.876 4.100 0 1 IIAF COc1ccc(/C=C/c2nc3cc(Cl)ccc3c(=NCCCN3CCOCC3)[nH]2)cc1 1857582342 VQAGMSQTSNOUJA-BJMVGYQFSA-N 438.959 4.018 0 1 IIAF COc1ccc(-c2cn3cc(C4=CCN(C(=O)C(F)(F)F)CC4)ccc3n2)cc1OC 1857596559 AOKMZQJOLZWFJW-UHFFFAOYSA-N 431.414 4.197 0 1 IIAF N=c1[nH]c2cc(-c3ccccc3)cc(-c3ccc(C(=O)O)cc3)c2c(=O)n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c1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 756329 BJPAZIYKXVMNLY-WZONZLPQSA-N 437.584 4.017 0 1 IIAF CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 2487416 AACYVUKICJTSAZ-HXUWFJFHSA-N 447.645 4.194 0 1 IIAF C[C@]1(C(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)C=Cc2ccccc21 26296802 BTVYHNUNRZRDGJ-OZXSUGGESA-N 425.463 4.042 0 1 IIAF COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCCN(C)C 28383287 RTCLEASSPZLXDN-UHFFFAOYSA-N 431.536 4.296 0 1 IIAF COc1cccc2cc3n(c12)CCN(CCCCN1CCn2c(cc4ccccc42)C1=O)C3 38226296 GPANICKLGIVBML-UHFFFAOYSA-N 442.563 4.356 0 1 IIAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5occc5c4)CC3)nc(N)n2)cc1 40861559 SFFWKFMDVKFQLW-UHFFFAOYSA-N 442.519 4.424 0 1 IIAF CN(C(=O)c1cc2c(CC3CCCC3)n[nH]c2cc1O)c1ccc(N2CCOCC2)cc1 43178059 POJCJNPVYMUZKQ-UHFFFAOYSA-N 434.540 4.114 0 1 IIAF COc1ccc(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)c(F)c1 59083595 QFZNDIKBGQTSFR-UHFFFAOYSA-N 432.499 4.098 0 1 IIAF CCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2 84615790 AYSRJCOIKJXGSM-UHFFFAOYSA-N 430.423 4.371 0 1 IIAF COc1ccccc1NC(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2ccccc2OC)cc1 100094450 JNLZHKZPPQQNQN-BSRHZMJTSA-N 429.520 4.343 0 1 IIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H]([C@H](C)c1ccc(Cl)cc1)NCC2 117345139 CDJZSSOSGZCBKM-OPAMFIHVSA-N 437.005 4.039 0 1 IIAF CC[C@@H](C)C(=O)OC[C@@H]1[C@H](Cc2ccc(O)c(OC)c2)CO[C@H]1c1ccc(O)c(OC)c1 141605631 JTBDDPIBRBMJNM-OQVWYGCZSA-N 444.524 4.251 0 1 IIAF COc1cccc(OCCO)c1[C@@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1 167131937 CEXMINRQFFPUEL-KRWDZBQOSA-N 439.430 4.219 0 1 IIAF COC(=O)[C@@]1(C)C[C@@H](c2coc3ccc(Br)cc3c2=O)N(c2ccccc2)O1 169327148 TVKBZHKJZMKUSA-LAUBAEHRSA-N 444.281 4.370 0 1 IIAF Cc1cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)nc(N[C@@H](C)CO)n1 204796107 SMUCRZPXLSRBNU-LBPRGKRZSA-N 447.326 4.275 0 1 IIAF in-vitro COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CN(C(=O)C5CC(O)C5)C[C@H]4C3)cc12 226063661 IHAAVQUGRHJGAJ-DHADLLTHSA-N 447.510 4.010 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299875237 CRHSTTRDSOBJSW-KPUOSGPGSA-N 432.561 4.137 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(C)cnc(Cl)c2[nH]1 586934409 ARISZWPMAPYQKW-CQSZACIVSA-N 439.006 4.309 0 1 IIAF COc1nccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c12 587007350 IGZTYIGGKPFEKB-UHFFFAOYSA-N 427.258 4.165 0 1 IIAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c2c1 587137667 FGCSWXOEDCELMK-UHFFFAOYSA-N 432.702 4.035 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cn(-c4ccccc4)nc1-c1ccc(C=O)o1)[C@@H](C2)C3=O 587431385 KFWCSLGZEBXYOP-AVRWGWEMSA-N 426.428 4.442 0 1 IIAF Cc1cc2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3nnnn3c2cc1C 587584844 BGXOFWYAXHUQEB-URXFXBBRSA-N 438.443 4.303 0 1 IIAF C[C@@H]1CCc2cc(C(=O)N(C)Cc3ccc(F)cc3)ccc2N1C(=O)c1ccc(O)cc1O 653674057 NMNWEMCMDINIHC-MRXNPFEDSA-N 448.494 4.491 0 1 IIAF N=C(N)Nc1ccc(CNc2c(-c3cccnc3)nc3ccc(C(F)(F)F)cn23)cc1 653801257 HHCFYYDPPMHJQX-UHFFFAOYSA-N 425.418 4.333 0 1 IIAF COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCCC1 653853352 TYNDNMHQUWAXLU-UHFFFAOYSA-N 426.492 4.400 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(CCc3c(C(F)(F)F)cccc32)N1 962641842 QJWMOSBOLLSDTP-KSSFIOAISA-N 431.332 4.393 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C(=O)O)(c2cc(Br)ccc2OC)N1 962959958 VOPOPRKMFWWEEB-ASSNKEHSSA-N 429.314 4.192 0 1 IIAF CCN1C=C(C(=O)O)[C@]2(c3ccsc3CCN2Cc2cccnc2)c2cccc(OC)c21 963000301 VFYCPQUWSYHRRV-VWLOTQADSA-N 447.560 4.262 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)c2c(F)cccc2C[C@@H]2CCCN21 963097071 FHVUEASSPJVDNF-AVRWGWEMSA-N 425.500 4.011 0 1 IIAF CC1CC(=O)C(C[C@@]2(c3ccc(-c4ccccc4)cc3)c3nn(C)cc3CCN2C)C(=O)C1 963955598 QRBJXBWQMISWTC-LCRYKWFRSA-N 441.575 4.393 0 1 IIAF COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)C=Cc3ccc(O)c-2c3)[C@@H]2CCCCN2C1 2356347516 UBSAECZDGDZVCX-JWNTYJGQSA-N 435.520 4.357 0 1 IIAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(C)C)[C@@]2(C)[C@@H]1C(=O)O 2356543452 SABUZQXEYDMEFA-LHBBFUBFSA-N 432.513 4.380 0 1 IIAF C[C@H]1CC[C@]2(OC1)O[C@]1(O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@@H]1[C@H]2C 2356731385 MUZWXBZUKVATLJ-FDWADJJQSA-N 444.612 4.213 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@]3(CC[C@@]2(C)C(=O)O3)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]1C 2356742517 BPDMFRHJFDLHPQ-IJKCEROUSA-N 442.508 4.274 0 1 IIAF O=C1CN(C(=O)c2cc3ccccc3oc2=O)[C@@H](c2ccccc2)c2cc(F)ccc2N1 2456736 IWGZGVUYDNJJDR-QHCPKHFHSA-N 428.419 4.116 0 3 IIAF CCCCNC(=O)[C@H]1C(c2ccc(OC)cc2)=Nc2ccccc2N1C(=O)c1ccncc1 103124077 XYMXLEXUPCOQHZ-XMMPIXPASA-N 442.519 4.156 0 3 IIAF COc1ccccc1CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12 202240084 MMUBICGGKHVGSL-QHCPKHFHSA-N 430.460 4.027 0 3 IIAF COc1cc(Nc2ncc(-c3ccccc3N(C)C(=O)CN(C)C)o2)ccc1-c1cnco1 3594923 PGIBPNJYIYEHKG-UHFFFAOYSA-N 447.495 4.273 0 1 IIAF CC(=O)c1ccc(C)cc1N[C@@H](C(N)=O)c1c(Br)cccc1Br 3832001 FELUFXCUIYHAPB-MRXNPFEDSA-N 440.135 4.361 0 1 IIAF CN(C)CCO/N=C/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 3936252 MTBSMTBFZVSBGI-DHXUBDQFSA-N 432.649 4.241 0 1 IIAF CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc2ccccc2o1 13588283 LFAWHRYUVJKCAJ-XMSQKQJNSA-N 428.529 4.191 0 1 IIAF O=C(O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1 14946237 GTDWWRUAZKFJBC-UHFFFAOYSA-N 426.472 4.292 0 1 IIAF COc1cccc(CNCCOc2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)c1 28135968 SGLUQONQBJDTLQ-UHFFFAOYSA-N 436.533 4.056 0 1 IIAF CCCN1CCN(c2c(-c3ccncc3)c(-c3ccc(F)cc3)c(C(=O)OC)n2C)CC1 40584557 KYQPIYCOTVCVQD-UHFFFAOYSA-N 436.531 4.212 0 1 IIAF C[C@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1cc(CO)ccc1Cl 43011089 MKCSHXFWWQHKCX-LBPRGKRZSA-N 427.913 4.447 0 1 IIAF CCN(CC)CCN1CCCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O 64436261 BMWHAGVKNLRXNW-CYVLTUHYSA-N 438.547 4.075 0 1 IIAF Cc1ccc(C(=O)CNC(=O)/C=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1 73140278 LZKGLZFFZNQPRL-CXUHLZMHSA-N 449.528 4.083 0 1 IIAF CCN(Cc1ccccc1)c1nc(NC[C@@H]2CCCO2)nc(Oc2ccc(OC)cc2)n1 82067008 CETJAYVJBPLIBG-NRFANRHFSA-N 435.528 4.290 0 1 IIAF COCCCNc1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2ccco2)n1 82142780 HQIXCIVGSKMZEG-UHFFFAOYSA-N 434.418 4.134 0 1 IIAF O=c1c(NCc2ccccc2)c2n(c(=O)n1CC1CCCCC1)[C@@H](c1ccccc1)CN2 82208739 KMIAPWMNHHMTSU-JOCHJYFZSA-N 430.552 4.217 0 1 IIAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)CC1CC1 95678816 XOTAGUVNSWBDBY-OUDXUNEISA-N 436.596 4.053 0 1 IIAF [C-]#[N+]c1cn(S(=O)(=O)c2cc(OC)c3c(c2)c2c(n3C)C[C@H]3CC[C@H]2N3)c2ccccc12 100633140 YFZAJWSQJHSIOZ-RDTXWAMCSA-N 446.532 4.279 0 1 IIAF CCCN(C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1 103242770 HKYCBXYWNZWNSD-QHCPKHFHSA-N 446.503 4.317 0 1 IIAF CC1(C)c2[nH]nc(Nc3ncnc4ccsc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1 115991871 OAZGQVQGZOYMDV-WMLDXEAASA-N 445.552 4.474 0 1 IIAF c1cc2c3cnc(Nc4ccc(NC5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1 169706640 LCZLJATWTUPEBT-UHFFFAOYSA-N 428.544 4.397 0 1 IIAF CCCOC(=O)[C@@H]1[C@@H]2C(=O)C[C@H](c3ccc(O)cc32)[C@H]1C(=O)OCCC[Si](C)(C)C 194863842 LKMPYIABNGXFSQ-GFOJFJKKSA-N 432.589 4.003 0 1 IIAF COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C=C(Br)Br)cc1)N2 253634069 AEYFRZGFXCIRPL-TTZDDIAXSA-N 429.152 4.172 0 1 IIAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4nc(Br)c[nH]c-4n3)c2C1 587031647 JVNKSIABKNYBLT-UHFFFAOYSA-N 436.335 4.089 0 1 IIAF Nc1ccc(F)c(Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 587142397 YKVXGFIOPMRBHZ-UHFFFAOYSA-N 430.892 4.329 0 1 IIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(F)cc4[nH]2)cn3C2CC2)C1 587173489 XHAOKPWKWLAGLX-OAHLLOKOSA-N 449.505 4.476 0 1 IIAF O=C(N[C@@H](Cc1nc2ccc(OCc3ccccc3)cc2[nH]1)C(=O)O)OCc1ccccc1 587202400 HXNZKWKUWWOQHR-QFIPXVFZSA-N 445.475 4.064 0 1 IIAF COc1ccc([C@]2(c3c(Cl)ncnc3Cl)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587418878 DNOYCLCHDYYRJH-QRQCRPRQSA-N 443.286 4.492 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cn(CC(=O)NC4CCCC4)c4ccccc14)[C@@H](C2)C3=O 587431935 RVGXRZIJSXNMNM-SIBVEZHUSA-N 430.504 4.197 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)c2c(Br)cc(C)cc21 587461012 VUYZTLPIOCHJFX-OAQYLSRUSA-N 430.298 4.253 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1nn(CC)cc1I)CC2=O 587469220 LOGLGARLFVZFRQ-GOSISDBHSA-N 440.281 4.046 0 1 IIAF CCCCNS(=O)(=O)c1ccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587481297 BCZXPWLHMWRVNH-HSZRJFAPSA-N 431.554 4.304 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587594599 OYLQPKIDDDAKIQ-MZBJOSPHSA-N 430.456 4.375 0 1 IIAF O=C(O)/C=C\C1=COc2ccccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587613921 ZMEHGJBNPSYWSV-GVKQXXCYSA-N 428.396 4.166 0 1 IIAF CC1CCN(C[C@@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CC1 587655971 FLAPSTWCUFCASZ-MRXNPFEDSA-N 425.479 4.350 0 1 IIAF CC(=O)C[C@@]1(C(F)(F)Br)N[C@@H](C)Cc2cc(Br)c(F)cc21 587702146 DEJBNSYUVQANOS-WPPNPWJKSA-N 429.074 4.285 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCN2C(=O)c3ccccc3C2=O)N1 587762260 RUXAJDXJUGQNQI-GTJPDFRWSA-N 431.305 4.024 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCN([C@@H](C)c3ccccc3)[C@@H](C(=O)O)C1)N(C)[C@H](C)C2 962635814 UUAJVBLFQAGFNP-KWYTWIKJSA-N 438.568 4.086 0 1 IIAF C[C@H](C(=O)O)c1ccc2c(c1)[C@]1(N[C@H](C(=O)O)Cc3cc(F)ccc31)c1ccccc1O2 962894251 IFLUVUOAQFLTRF-BCBVXTPNSA-N 433.435 4.010 0 1 IIAF COc1ccc([C@]2(Cc3cccc(F)c3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963232505 OCMVPGZSGPAENC-VPUSJEBWSA-N 442.490 4.468 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C 963588573 ZCENYOMLOMOMFN-QUZZAMIASA-N 426.557 4.415 0 1 IIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCC3)c2=O)noc1[C@@H]1CCC[C@H](C(C)(C)C)O1 1772639995 HSVDEPRFXVRJIG-DLBZAZTESA-N 430.549 4.425 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@H](C)F)n1)c1cn(-c2ccc(C(F)F)cc2)cn1 1772647232 RJYKUROAIMWHTJ-DCGLDWPTSA-N 446.433 4.456 0 1 IIAF CS(=O)(=O)Nc1cc2c(cc1OCc1ccccc1)CN1CCc3sccc3[C@@H]1C2 1857629440 OGBWPUVYSXIAJA-NRFANRHFSA-N 440.590 4.354 0 1 IIAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 2487418 AACYVUKICJTSAZ-FQEVSTJZSA-N 447.645 4.194 0 1 IIAF CCOC(=O)c1oc2c(c1C)C(=O)C[C@H](CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2 40430934 AKMIHZSKBZGYES-INIZCTEOSA-N 441.499 4.244 0 1 IIAF CNC(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1 45349740 JSELRXBBTMAUEO-UHFFFAOYSA-N 436.339 4.106 0 1 IIAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCC(=O)O 64527242 DGHXITAEOZMRKP-UHFFFAOYSA-N 428.489 4.296 0 1 IIAF Cc1nocc1C(=O)NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72100949 LLADLGWCMOSCNQ-OAQYLSRUSA-N 444.457 4.381 0 1 IIAF CS(=O)(=O)Nc1cccc(-c2c[nH]c(=O)c3cc(-c4ccnc5[nH]ccc45)sc23)c1 72176711 KIXOBYUEJWGOEY-UHFFFAOYSA-N 436.518 4.171 0 1 IIAF CC[C@@H](C)NC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccccc1F 82159977 CUJQYZLGFICUHZ-OAHLLOKOSA-N 438.503 4.440 0 1 IIAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@@H](c1ccccc1)CN2 82209851 WKCKGZFYZZOYGX-JOCHJYFZSA-N 448.542 4.205 0 1 IIAF CC(C)c1ccc(NC(=O)c2cnc3[nH]ccc3c2)c(N2CCN(c3cnccn3)CC2)c1 84633903 FFXKZODYJZOMDH-UHFFFAOYSA-N 441.539 4.055 0 1 IIAF CN(C)CC(=O)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 100833393 STBXMYALNUEACD-RHNCMZPLSA-N 430.593 4.086 0 1 IIAF Fc1ccc(-c2c(-c3ccncc3)nn3c(C4C[C@@H]5CC[C@@H](C4)N5)ccnc23)c2cn[nH]c12 101299455 QMRARKCWJXXDNO-IRXDYDNUSA-N 439.498 4.472 0 1 IIAF CC(=O)N1CCC(CS(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CC2CC2)CC1 115892309 NGISWPIKCIOFJD-UHFFFAOYSA-N 445.629 4.067 0 1 IIAF CC1=C(Cc2c(O)cc3c(c2O)C(=O)[C@H](O)[C@@H](c2ccc(O)cc2O)O3)CCC(C)(C)C1 141301119 YMCVXGYEPOZGDK-BJKOFHAPSA-N 440.492 4.255 0 1 IIAF NC(=O)[C@@H](O)c1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12 146752114 AWOCTCUAVCEZOQ-FQEVSTJZSA-N 427.382 4.355 0 1 IIAF O=C(Nc1nnc(CCCCc2nnc(NC(=O)C3CCCC3)s2)s1)C1CCCC1 169697735 WEXAHAWEGFNGJP-UHFFFAOYSA-N 448.618 4.212 0 1 IIAF COc1cc(F)ccc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)ccc1OC 203878088 WLGPHDLYXHIFSQ-IBGZPJMESA-N 438.455 4.159 0 1 IIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCOCC1 473136262 OWJTXBZHHIJSJG-UHFFFAOYSA-N 432.839 4.006 0 1 IIAF Cc1ccc2c3c(c4c(nc13)CCN(C[C@H]1CCCCO1)C(=O)C4)-c1ccccc1C2=O 587098378 UJCFCQMTGTWNHE-QGZVFWFLSA-N 426.516 4.251 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)c3cccnc3-c3ncccc32)[C@H]1c1ccc(F)cc1 587345727 KIHKXVRNFBBPLU-HFZDXXHNSA-N 438.414 4.439 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](NC(=O)C(F)(F)F)c2ccsc21 587459454 CRPLQUURLHGJSB-BFUOFWGJSA-N 425.428 4.390 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OC(=O)c3ccnn3C)cc2)N1 587760926 QZLOSRAXKCBIKN-YUNKPMOVSA-N 444.304 4.165 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC23CN(C(=O)OC(C)(C)C)C3)N1 587769356 AOVHUIAGCGXRQD-ODXCJYRJSA-N 425.342 4.349 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cccc4c3n(c2=O)CCC4)N1 587790055 GLWFNTWWRJCHRJ-FKIZINRSSA-N 427.317 4.473 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C(=O)O)cc2)(c2cc[nH]c2)N1 587790887 JYMASDWNQNBXIJ-GTJPDFRWSA-N 429.289 4.441 0 1 IIAF CCOC(=O)C1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2O1 587838159 AWAUENUEFAWRKK-QKVFXAPYSA-N 432.289 4.205 0 1 IIAF O=C(NCC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)CF)c1 621431805 NPFCAUKWWQSGLX-QFIPXVFZSA-N 439.531 4.268 0 1 IIAF C[C@@H]1CCc2cc(C(=O)N3Cc4ccccc4C3)ccc2N1C(=O)c1ccc(O)cc1O 653614482 BCJWSMLGFKGOGY-MRXNPFEDSA-N 428.488 4.235 0 1 IIAF COc1ccc2c(c1)[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1CCCO)N(C(C)C)CC2 962089442 JDQISFUFXFHQCC-NBGIEHNGSA-N 432.605 4.187 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(c1ccccn1)N2C(=O)OC(C)(C)C 962715583 XBFFKAXUNXJMGZ-DNQXCXABSA-N 426.488 4.135 0 1 IIAF COc1cccc2cc3c(nc12)[C@](CCCC(=O)O)(c1cc(F)c(F)c(F)c1F)NCC3 963045453 FTHUNLLCNGXCKP-QHCPKHFHSA-N 448.416 4.444 0 1 IIAF COc1ccc([C@@]2(c3cncc4ccccc34)NCCc3c(C(=O)O)cccc32)cc1OC 963130442 IXZRKTTYRSJCNX-HHHXNRCGSA-N 440.499 4.388 0 1 IIAF CO[C@H]1O[C@H]2c3c(cnc(C(=O)CO)c31)C[C@H](O)[C@@H]1C3=C(C(C)C)CC[C@]3(C)CC[C@@]21C 1772594074 GOSSDHHYVCWSCT-IHMRMOLWSA-N 441.568 4.059 0 1 IIAF CNC(=O)c1ccc(-c2cnc3ncn([C@H](C)c4cc5cccnc5cc4F)c3n2)cc1F 1857600872 HOVCQSQEJCDJRA-CYBMUJFWSA-N 444.445 4.289 0 1 IIAF CC(=O)Oc1ccc2c(c1[C@@H]1COC(C)(C)[C@H]1OC(C)=O)O[C@H](c1ccccc1)CC2=O 2356713234 CDLPGZBOFRAGTK-XZOYJPPVSA-N 438.476 4.143 0 1 IIAF Cc1cc(NCCCNCCCNc2cc(C)nc3cc(N)ccc23)c2ccc(N)cc2n1 1563932 JOLVQSJMIMGUFB-UHFFFAOYSA-N 443.599 4.458 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)[C@@H](C)CC)cc1 4055925 BQRONNANVPSROT-PYVTWUMVSA-N 444.959 4.354 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCN(CC)CC 4205606 IXGSJQLCTKZJCU-GGAORHGYSA-N 443.975 4.289 0 1 IIAF C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O 8933417 LPLHLIKNCGWZLI-QZTJIDSGSA-N 446.526 4.328 0 1 IIAF O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O 13601758 SHENOGWSAMAHGR-AREMUKBSSA-N 436.515 4.423 0 1 IIAF CCOC(=O)[C@@H]1C[C@H]2C[C@@H](CCP(=O)(OCC)OCC)CC[C@H]2CN1C(=O)OC 26375538 YAANMLVPSUQKBT-XDNAFOTISA-N 433.482 4.079 0 1 IIAF CCOc1ccccc1N(C)C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1 27554150 KZFHIHWZSCWXBD-IBGZPJMESA-N 445.003 4.407 0 1 IIAF CN(C(=O)C(c1cccs1)c1cccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 27741611 ULCRRMNULADPFF-RBUKOAKNSA-N 426.607 4.208 0 1 IIAF CCCCCCOc1ccc(/C=C/C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 28000912 OXRKVTBERXJUQW-KVDXNUTJSA-N 449.511 4.323 0 1 IIAF CCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 28572458 RVRXXNHDJPRNIP-UHFFFAOYSA-N 439.585 4.056 0 1 IIAF CN1CCN(C)[C@@H](CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 29125960 LWWGLIWPTBCFBC-XMMPIXPASA-N 447.602 4.308 0 1 IIAF CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5 36221396 KQAUZBBJUMKUBZ-CSZVXOJQSA-N 441.575 4.190 0 1 IIAF CC(C)CCN[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@@H]21 36362785 JSXVHCBNQFYKAQ-KAOXLYBCSA-N 426.513 4.198 0 1 IIAF biogenic CN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1 45193263 MJWQCWYZIDPTPZ-UHFFFAOYSA-N 447.560 4.127 0 1 IIAF CC(C)(CCC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)OC=O 72284233 NYPAWFPKWWOXLX-KRWDZBQOSA-N 439.508 4.490 0 1 IIAF CC(C)S(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccccc1-2 73139358 NTGZSZDMGGXEFU-UHFFFAOYSA-N 425.645 4.368 0 1 IIAF Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1OCc1ccc2ccccc2c1 84652212 FDDBQBOGOPWVTL-DEOSSOPVSA-N 440.499 4.427 0 1 IIAF Cc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@@H]3C4=NNC(=O)CN4C=N[C@@H]32)cc1 98085511 PBXOKFIPZHOPGR-AZGAKELHSA-N 433.515 4.113 0 1 IIAF COC/C=C(\C)CC[C@]1(C)C2=C(CC[C@H]1C)[C@]1(C)CC[C@@H]2[C@@](O)(C2=CC(=O)O[C@@H]2O)C1 101096226 VJFDGFBZAURQOS-WJICXYQSSA-N 430.585 4.445 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@@H]3c3cccc(O)c3)sc2c1 169693321 MXSSJAROZRXSIK-MOPGFXCFSA-N 432.457 4.059 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCCC(F)(F)F)cn3)C2)cc1 169709209 MKRRDZNGLOEJCC-MGPUTAFESA-N 437.462 4.268 0 1 IIAF Cc1ncc([C@H](CNC(=O)c2cccc(Cl)c2Cl)N2CCC(F)(F)CC2)cn1 207632236 XWNYPOVDIBCDKT-INIZCTEOSA-N 429.298 4.294 0 1 IIAF Cc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1 213934942 PZZHXSPTMWFQIB-UHFFFAOYSA-N 439.559 4.156 0 1 IIAF Cc1nc(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)ccc2N2CC(C)C2)c(C)[nH]1 220789067 AYHBUTIBODZNIB-UHFFFAOYSA-N 425.536 4.261 0 1 IIAF COc1cc(C)cc(-c2nn(C)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1 299833919 ARPUCILVVNLOPN-UHFFFAOYSA-N 444.539 4.108 0 1 IIAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(Br)cc(Cl)c3[nH]2)cc1 586941795 WQWXMFMPBBMOFM-SREVYHEPSA-N 440.750 4.378 0 1 IIAF O=S(=O)(c1ccc(Cl)c(-c2nc3ccc(Br)c(F)c3[nH]2)c1)N1CCC1 586955432 IIABJHCYWSMPIT-UHFFFAOYSA-N 444.713 4.179 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1OC 586974195 CIWPADVFPJMUJB-CQSZACIVSA-N 446.223 4.289 0 1 IIAF Sc1nc(S)c2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2n1 586999598 CABDSFSWAXYDRH-UHFFFAOYSA-N 445.371 4.367 0 1 IIAF O=S(=O)(Nc1ccsc1-c1nc2c(F)cnc(Cl)c2[nH]1)c1ccc(F)cc1 587170305 NWSVAPOVAMKTDF-UHFFFAOYSA-N 426.857 4.419 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(F)c3)c(=O)c3ccccc23)c(O)c1 587666116 AKZOSBYTZKTBFK-UHFFFAOYSA-N 431.467 4.443 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Nc2ccc3c(c2)OCO3)N1 587744255 RGXLOYRRHDTJGQ-YBTHPKLGSA-N 435.293 4.095 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)CCC(=O)O)(c2ccccc2)N1 587826520 HQRDYWICUGGYPY-LRTDBIEQSA-N 434.305 4.190 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(CS(=O)(=O)NC)cc1 587866494 LTXOQVCEBODJFR-UHFFFAOYSA-N 439.459 4.006 0 1 IIAF COc1c(O)cc2ccc(=O)oc2c1[C@@]1(C)c2ccsc2CCN1Cc1cccn1C 962369354 CZPXMCJDLDBSJG-XMMPIXPASA-N 436.533 4.229 0 1 IIAF CCOc1cc(OC)ccc1[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962720533 UQSIUUMLYCJMTI-FXAWDEMLSA-N 427.394 4.114 0 1 IIAF CN1C(=O)C[C@H]2CN[C@@H](c3cn(Cc4ccccc4)nc3-c3cccnc3)c3cccc1c32 963017297 CJTRJBSPGKRMKX-CCLHPLFOSA-N 435.531 4.136 0 1 IIAF Cc1cc([C@@]2(c3ccc(Br)cc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)ccn1 963023115 ICYRVYGAYHAASV-VOIUYBSRSA-N 448.364 4.498 0 1 IIAF C[C@@]1(c2ccc(-c3ccc(C(=O)O)o3)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963236351 WOOVCANCZRQYTO-CPJSRVTESA-N 428.444 4.055 0 1 IIAF CC(C)C(C/C=C1\C[C@@](CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)C(C)C 1772604889 JSXUDEUMWQFINT-JTKMEBCSSA-N 427.541 4.258 0 1 IIAF O=C(c1cc(-c2ccc(O)cc2)n(-c2ccccc2)n1)N1CCN(Cc2ccccc2)CC1 1772627934 SBMXMRIIEHNSGR-UHFFFAOYSA-N 438.531 4.203 0 1 IIAF CCCN(CCCO)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2NC(=N)C1 1772642527 BZLXRCWCCLSFBK-UHFFFAOYSA-N 434.540 4.045 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCC(C)(C)CO 770976 RRCLWAFTLXBDBI-LADGPHEKSA-N 438.568 4.435 0 1 IIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)cc1OC 4053556 MFPUVOGQVDJCCX-ZCYQVOJMSA-N 430.504 4.155 0 1 IIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@H](C)C(=O)NCCc3ccccc3)c21 8605321 AKDUBDLAAMSIDK-LJQANCHMSA-N 428.536 4.113 0 1 IIAF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)Nc1cccc(OC)c1 27707062 WCLONOKYROXQCI-FQEVSTJZSA-N 435.565 4.259 0 1 IIAF CCN(CCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 28766411 BQVMKOAOFHPSKL-NRFANRHFSA-N 427.541 4.139 0 1 IIAF CCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)CCC(C)C)ccc31)CN(C1CCCC1)C2 28955318 YLLLJPQMVLRJGB-UHFFFAOYSA-N 445.629 4.215 0 1 IIAF CC(C)=CC[C@@]12Oc3cc(O)ccc3[C@]1(O)Oc1c3c(cc(O)c1C2=O)OC(C)(C)C=C3 34275448 MHRZMNXTSUHNDN-DQEYMECFSA-N 436.460 4.190 0 1 IIAF biogenic COc1cc(OC)cc([C@H]2C3=C(Nc4cc5c(cc42)OCO5)[C@](C)(CC(C)C)NC3=O)c1 40940435 JGSOKKAIBOAGKW-BWKNWUBXSA-N 436.508 4.179 0 1 IIAF COC1CCN(S(=O)(=O)c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CC1 43018079 FTYXCZDQFVLWBA-HXUWFJFHSA-N 442.625 4.180 0 1 IIAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)O)[C@@H]2[C@@H]1O 49679698 QUAACMKIRHXEPE-BNTVGSGFSA-N 436.633 4.085 0 1 IIAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(Cc2ccc(Cl)cc2)CC1 95663714 MPBINKULMNZBIT-OAQYLSRUSA-N 439.987 4.011 0 1 IIAF Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2cc(-c3cccc4nnsc34)oc12 101691818 WFHQLAWBICSWPO-OKILXGFUSA-N 432.509 4.421 0 1 IIAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3cc(C)n[nH]3)cc2F)CC1 103226313 RCCMWTZGQGINTI-RUZDIDTESA-N 449.574 4.256 0 1 IIAF Cc1cccc(-c2nc(N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)ncc2C(=O)N2CCOCC2)c1 105173305 ACLIZTBCPIWPIK-UDDWMFPDSA-N 434.584 4.407 0 1 IIAF COC(=O)C(=C[C@]1(C)C[C@@H]2C=C[C@@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 169362698 OJZBQLXSVGNHBY-BYXPDZEBSA-N 447.616 4.446 0 1 IIAF COCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc2sc(C)nc2c1 169696033 DJMKCXKCKZTOAV-RTWAWAEBSA-N 436.533 4.249 0 1 IIAF CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1cnc2ccccc2c1 207739734 OQWRZSFKUYCRDC-UHFFFAOYSA-N 437.681 4.193 0 1 IIAF C[C@H]1Cn2c(nnc2-c2cncc(F)c2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219188319 WVXNNWPOUGVLSW-JTQLQIEISA-N 439.800 4.196 0 1 IIAF Cc1cn(-c2cc(F)c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)cc2F)cn1 221910705 WXQFMXGYILZLDK-ZJNRKIDTSA-N 446.433 4.105 0 1 IIAF CCCOC(=O)[C@H]1[C@H]2C(=O)C[C@@H](c3ccc(O)cc32)[C@H]1C(=O)OCCC[Si](C)(C)C 253633394 LKMPYIABNGXFSQ-KCLUMXDGSA-N 432.589 4.003 0 1 IIAF COCCNc1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccccc2F)n1 299877770 HWFBPLASYLDJKH-DZJHOTPTSA-N 426.536 4.142 0 1 IIAF COC(=O)c1ccc2nc([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587030841 JBYYOPDRQZJTIR-SHLUWWQESA-N 428.539 4.476 0 1 IIAF Cc1cccc2c1OC(C(=O)O)=C[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360734 WEOXXJZRQXPAAL-SQJMNOBHSA-N 432.403 4.455 0 1 IIAF Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587580787 DRGSJLOGNLUALO-JOCHJYFZSA-N 429.472 4.337 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(C)c1c(C(F)(F)F)cccc12 587716478 VOVOZTUMIAOWIB-DYBLOJMWSA-N 443.238 4.361 0 1 IIAF C[C@@H](c1ccc2nc(-c3cnn(C)c3)ccc2c1)n1nnc2ncc(-c3ccc(N)cc3)nc21 1772642059 PNEGHZPGQLAJFN-HNNXBMFYSA-N 447.506 4.029 0 1 IIAF CCn1c2ccccc2c2c(Nc3ncccc3NCC(=O)N3CCOCC3)cccc21 1857760617 OMPVYTSYSVMFRN-UHFFFAOYSA-N 429.524 4.224 0 1 IIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]2[C@@H](OC(C)=O)C[C@H]2C(=O)OC[C@H]21 2356786807 BBZYPUPVBCHXNI-UZCRJRNTSA-N 434.573 4.293 0 1 IIAF CN1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1 13441125 RUYKLYHEIHLGDA-NSCUHMNNSA-N 448.489 4.293 0 1 IIAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3ncc(Br)cc3NC(=O)C2)cc1 13743165 LDXCAOJWIUQHLY-UHFFFAOYSA-N 447.296 4.349 0 1 IIAF O=C(N[C@@H]1CN(Cc2ccccc2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1 15671857 UTAMDSHXFLNCGA-CLJLJLNGSA-N 430.548 4.021 0 1 IIAF biogenic C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O 26383893 NRYVVKQFWADNAT-IFMALSPDSA-N 448.563 4.088 0 1 IIAF CS(=O)(=O)Cc1ccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)cc1 28960619 ZBEVQJRSRISOPD-UHFFFAOYSA-N 431.517 4.289 0 1 IIAF COc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2ccc(OC)cc2)cc1 34077345 VJNUMIUNWMNDDB-UHFFFAOYSA-N 444.406 4.393 0 1 IIAF Cc1cc2c(cc1Cl)S[C@H](C(=O)c1ccc(Br)cc1)NS2(=O)=O 40862919 OSTSHZCZMQIPDU-OAHLLOKOSA-N 432.748 4.004 0 1 IIAF CCCCOc1ccc2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc2c1 72112423 XAQICMXSZQKBRU-UHFFFAOYSA-N 443.477 4.216 0 1 IIAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2C[C@H]2CCCO2)cc1 82178331 YNFNANCQDOSBIT-HXUWFJFHSA-N 443.507 4.071 0 1 IIAF COc1cc2[nH]c(-c3cccc(Oc4ccccc4)c3)c(C(=O)OCCO)c(=O)c2cc1F 95557052 ZNUGFQFCUNUYJO-UHFFFAOYSA-N 449.434 4.284 0 1 IIAF COc1cc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)ccc1-n1cnc(Cl)c1 103235433 LVAYDEBKFQWADV-UHFFFAOYSA-N 431.823 4.354 0 1 IIAF C[C@@H]1CN(Cc2c[nH]nc2-c2c[nH]c3ncccc23)CCN1c1ccc(C(F)(F)F)cn1 115169413 KEJWMKXOXIHULX-CQSZACIVSA-N 441.461 4.078 0 1 IIAF Cc1ccc(C[C@@H]2C(C(=O)NCCCc3ccc(Cl)c(Cl)c3)=C(O)C(=O)N2C)cc1 141947578 SMTQLPFVXUOEIP-LJQANCHMSA-N 447.362 4.246 0 1 IIAF O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccnc(-c2ccccc2)c1 169302707 YHYCFFADQBWFDK-UHFFFAOYSA-N 436.518 4.258 0 1 IIAF COc1ccc(Cn2c(=O)c3c(n4cnnc24)-c2cc(F)ccc2CC32CCCC2)cc1 169303101 CWXXXNPEEWUHDR-UHFFFAOYSA-N 430.483 4.122 0 1 IIAF COc1ccc(-c2oc(C3CCCCC3)nc2C)cc1S(=O)(=O)N[C@H]1CC[C@H](O)CC1 299823800 AGJOZUZEOUQHCM-WGSAOQKQSA-N 448.585 4.288 0 1 IIAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3c(Br)cnc(Cl)c3[nH]2)c1 586931276 ZSKNVUSJRQUKMM-UHFFFAOYSA-N 443.754 4.071 0 1 IIAF Ic1cnc2[nH]c(-c3csc(-c4ccc5c(c4)CCO5)n3)nc2c1 587017344 KEKOKKOGLXXPMQ-UHFFFAOYSA-N 446.273 4.288 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(OCC)c(Cl)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422659 RBDXXXSEUNUBAB-WAIKUNEKSA-N 430.884 4.343 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1c(N)sc4c1CCOC4)[C@@H](C2)C3=O 587451241 JILGLXDJAUCMJW-AVRWGWEMSA-N 433.529 4.411 0 1 IIAF COc1ccc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587539097 HOSPBNWOBICILA-OXQOHEQNSA-N 428.238 4.261 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(OC(F)(F)F)ccc12 587717766 GQUMITKWYJZAJK-QPFGOUBPSA-N 445.210 4.217 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3C[C@H]2CN3C(=O)OC(C)(C)C)N1 587766147 FQPNBDYYADZDLE-JGECGHQCSA-N 425.342 4.347 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587796374 KDJQLPRARSBQLV-FPTDNZKUSA-N 448.332 4.462 0 1 IIAF COc1ccc([C@]2(C[C@H](C)C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587810781 UPQZEIJPBZRKOO-BYVOGVQKSA-N 436.321 4.485 0 1 IIAF O=C(Oc1ccccc1)N1CCN(c2nc(C3=NO[C@H](c4ccccc4)C3)cs2)CC1 653851941 GNSVKGUJLCUUML-NRFANRHFSA-N 434.521 4.330 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(C[C@@H]1CCCCN1)N2C(=O)OC(C)(C)C 962715697 QPTNHTGOIDRAET-WGXRPPGPSA-N 446.563 4.224 0 1 IIAF N[C@H]1CC[C@@H](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1 1772656161 GPWHPAPWDUMHKB-TXEJJXNPSA-N 432.974 4.056 0 1 IIAF C[C@]12CC[C@H](OC(=O)[C@@H](N)CCCCN)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 61903658 AKICPMVOCVQZRT-CJJDUDAGSA-N 434.665 4.148 0 3 IIAF COc1ccccc1[C@H]1CN2C(=O)CN(CCC(C)C)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2129828 LERKZOXVLQGUEF-NFQMXDRXSA-N 445.563 4.254 0 1 IIAF biogenic COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccccn3)CCCC2)C(=O)O)cc1 13445320 BZAIRWJDGMWPRS-QFIPXVFZSA-N 444.531 4.381 0 1 IIAF C/C(=C\C=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1 13558157 DOHJSHKZLQHBRN-GQJAYTKNSA-N 445.475 4.332 0 1 IIAF Cc1cc2nc3n(c2cc1C)C[C@H]1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N(C)[C@@H]31 13660659 PWYLNNPAXMUKHR-TYCQWZJGSA-N 442.485 4.363 0 1 IIAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4cccc(Cl)c43)CC1)C(=O)C2 27307775 JPJAJVCVOBLDQN-UZUQRXQVSA-N 434.001 4.426 0 1 IIAF COc1ccccc1N1CCN(CCN(C(=O)[C@@H]2CC3CCC2CC3)c2ccccn2)CC1 31996537 IWDYXAYEWGSTCY-XPPIMPSXSA-N 448.611 4.072 0 1 IIAF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C[C@@](C)(O)CO)C[C@@H](O)C[C@@H]1O 33820656 JYHXCOMHKCOBKF-PZHXCHGBSA-N 430.629 4.453 0 1 IIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@@H]1C5 40540429 YMQBQNZSHDBDTL-JSKMBAMBSA-N 446.934 4.027 0 1 IIAF CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(=O)NC)c2C1 40847666 VZLIWDYGGZDESG-GOSISDBHSA-N 441.522 4.454 0 1 IIAF in-vitro CCN1CCN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(C)n2)CC1 64527537 SGQXNCAJHNLGJT-UHFFFAOYSA-N 435.959 4.500 0 1 IIAF COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(=O)N3CCCC3)cc2C1 84711587 MKRGETVAXCLTGX-IBGZPJMESA-N 434.945 4.269 0 1 IIAF CC(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5cnn(C)c5c4)cc3C2)cc1 95586675 FKUCTYLDHJRWKU-UHFFFAOYSA-N 425.488 4.478 0 1 IIAF Cc1c(C(=O)NOc2ccc(F)cc2F)c(OCc2cccc(C(F)(F)F)c2)nn1C 103275185 UFNBLLGIBDIRKD-UHFFFAOYSA-N 441.356 4.328 0 1 IIAF O=C1OC[C@H](C2CCCCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 116187961 YFOCAFDTOIEYDR-LJQANCHMSA-N 429.484 4.087 0 1 IIAF COc1cc(OC)cc(N(Cc2ncc[nH]2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 139685729 GWCJUEKQORIUTJ-UHFFFAOYSA-N 441.495 4.109 0 1 IIAF Cc1cccc(C)c1-c1cc2c(NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)c(C(N)=O)cnn2c1 146103036 XRZSHTUHZLRMQG-VVVUKSPYSA-N 430.552 4.069 0 1 IIAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C[C@H](C)N1 169706647 UDXBBVMHDXZDRX-IRXDYDNUSA-N 442.571 4.420 0 1 IIAF CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl 199940060 DIGCMKXRHMACKS-UHFFFAOYSA-N 441.178 4.321 0 1 IIAF Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2Cc2cccnc2)cc(-n2nc(C)nc2C)n1 205289407 MHFKURZOVALVLQ-WOJBJXKFSA-N 436.523 4.047 0 1 IIAF O=C1Nc2c(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cccc2/C1=C/c1ccc[nH]1 221489157 CJGSUQOGGYGANV-ZHZULCJRSA-N 440.434 4.050 0 1 IIAF COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC 299829190 UCNAWAJNRHVNRI-UHFFFAOYSA-N 440.503 4.461 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccnc(Br)c3[nH]2)cc1 586949187 UIYZMLIUKQKPAM-UHFFFAOYSA-N 443.326 4.497 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4cc5c(cc4[nH]3)OCO5)cc2cc1Br 587000120 MJEGCEWLWKCIIQ-UHFFFAOYSA-N 429.226 4.226 0 1 IIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(C(=N)N)cc4[nH]3)nc2n1 587114522 DDYKGNSSFDWPQS-UHFFFAOYSA-N 433.463 4.313 0 1 IIAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cccc(C(F)(F)F)c2[nH]1 587120573 AFNZNWWNUWOOGB-UHFFFAOYSA-N 429.324 4.006 0 1 IIAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cc2N1 587126627 LMEFNDUSLHWDQA-INEUFUBQSA-N 425.724 4.148 0 1 IIAF O=C(c1ccccc1)c1ccc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2c1 587162899 GEYJCIRKDUYADR-UHFFFAOYSA-N 426.451 4.211 0 1 IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2ncc(Br)cc2[nH]1 587181240 PCNNOTDOAZYJTR-SSDOTTSWSA-N 446.090 4.160 0 1 IIAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(Br)c(F)c2[nH]1 587182861 SZLVCFNYNUJFBF-ZETCQYMHSA-N 449.065 4.183 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3cccc(N(C)C)c3)CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587516196 ZYNXQTLYPKGCOW-HOFKKMOUSA-N 430.548 4.484 0 1 IIAF Cc1nn(-c2ccnc(Cl)n2)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555329 ZQVSMNFAGUIOSQ-NQIIRXRSSA-N 434.839 4.033 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(C)nc3)c(=O)c3ccccc23)c(O)c1 587665516 RYOTUAWRPKFRFS-UHFFFAOYSA-N 428.492 4.007 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(C(F)(F)F)ccc12 587711514 HIBMHUZUUAADOR-QPFGOUBPSA-N 429.211 4.337 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(F)c(F)c2)(C(=O)O)N1 587724484 IMJCUGKXMVGTNK-GDQIFOHXSA-N 426.232 4.394 0 1 IIAF COc1cc(-c2coc3cc(OCc4ccccc4)c(O)cc3c2=O)c(OC)c2c1OCO2 1911570788 VXIHHSPSTYHZFK-UHFFFAOYSA-N 448.427 4.491 0 1 IIAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCC(Cc2ccccc2)CC1)c1ccccc1 2356369364 RMKCDIFQRQVYHS-PFBJBMPXSA-N 431.624 4.082 0 1 IIAF CC(=CCc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CCC=C(C)CC[C@H](O)C(C)(C)O 2356718670 CBQSQQCAFNEQFL-VGSWGCGISA-N 432.557 4.327 0 1 IIAF CC1=C[C@H](CN(C)Cc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356817770 DNFQSSGBDCPCTO-BDTNDASRSA-N 434.588 4.394 0 1 IIAF COc1ccc(NC(=O)OC[C@@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nn2C)cc1 2356820064 FHUNPCXSWVCXAU-KPFFTGBYSA-N 436.512 4.115 0 1 IIAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc32)c1 2356867878 WXAJBOSRCYJPAX-URVUXULASA-N 436.625 4.303 0 1 IIAF C[C@H](NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)C12CC3CC(CC(C3)C1)C2 4035537 PRSVSIRKCHKZAT-RNXZQOMOSA-N 439.629 4.266 0 3 IIAF CCCCNC(=O)C1=Cc2ccc(OC)cc2O[C@H]1c1cc(OC)c(OC)c(OC)c1 13553853 OQEXTKJKSKYNPE-QFIPXVFZSA-N 427.497 4.154 0 1 IIAF COCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccc(F)cc21 13586259 DDRDBIHCGXAAID-UHFFFAOYSA-N 440.515 4.383 0 1 IIAF O=C(N[C@@H]1CN(Cc2ccc(F)cc2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1 15671878 HGTSJXMDACMHHR-CLJLJLNGSA-N 448.538 4.160 0 1 IIAF biogenic Cc1c2cnn(CC(=O)NC3CCCCCC3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 20417200 AGGWAKRTVVYEDN-UHFFFAOYSA-N 440.975 4.356 0 1 IIAF CCCc1c2c(cc(C(=O)OC)c1C(=O)OC)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1C=C2 27524424 KSALJMQWTOCXNG-WVQWTBLQSA-N 428.525 4.476 0 1 IIAF CCc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O 72176768 ICDZKTLVIQLPAH-UHFFFAOYSA-N 449.576 4.269 0 1 IIAF O[C@H](CNC[C@@]12CCC[C@@H]1CNC2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72181873 VLOQWKOLWOGCDR-FXHACXQTSA-N 447.423 4.285 0 1 IIAF CC(C)CNc1ncnc2c1nc(C[C@@H](C)c1ccccc1)n2CCCN1CCCC1=O 82178113 GQDHDESCJJIMQW-LJQANCHMSA-N 434.588 4.253 0 1 IIAF CC(C)(C)n1c(N)nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21 116254564 KPVAFIOCAIQMPP-SANMLTNESA-N 426.520 4.223 0 1 IIAF CCCS(=O)(=O)Nc1cc(F)cc(-c2nc(C3CC3)[nH]c2-c2ccncn2)c1Cl 116344443 DMNKAFXXZZAQNF-UHFFFAOYSA-N 435.912 4.355 0 1 IIAF CCS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146402676 LLIKUPXNSZOCEN-UHFFFAOYSA-N 444.459 4.398 0 1 IIAF CCOC(=O)CCCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1 166314880 OUTIJGBZTOPNCB-HXUWFJFHSA-N 431.916 4.242 0 1 IIAF CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc5nonc45)c3c2)CC1 169329664 SHNNJOOHYANVQG-UHFFFAOYSA-N 442.445 4.154 0 1 IIAF CCN1C(NCc2cccc(Cl)c2)=N[C@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C 195500873 BMYMKIJAZVZDER-ZPMCFJSWSA-N 427.976 4.300 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc(F)cc1 203879591 HUEFDQWPARVIME-SFHVURJKSA-N 428.847 4.496 0 1 IIAF C[C@H]1Cn2c(nnc2-c2nccs2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219174917 RFWQLMVDRWZVHT-VIFPVBQESA-N 427.839 4.118 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ncc(Oc3ccc(F)cc3)cn2)n1 219783800 QZSFGXVFAIYNNF-RDTXWAMCSA-N 438.463 4.352 0 1 IIAF CC(C)c1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1 220205681 LEZRONYAEVJQQI-UHFFFAOYSA-N 440.550 4.469 0 1 IIAF C[C@H]1CC[C@@]2(NC1)O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255209030 FEVXSTNMFZVSIL-QVIANIMSSA-N 429.645 4.258 0 1 IIAF CN1CCN(c2ccc(C(F)(F)F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc2C1 473120545 OFSVTWDVZRNYRW-UHFFFAOYSA-N 426.442 4.450 0 1 IIAF Cc1nc(C)c(CN=c2[nH]c(OCCCc3cn4ccccc4n3)nc(Cl)c2C)s1 473123783 VRIPTXGFEPCWDO-UHFFFAOYSA-N 442.976 4.205 0 1 IIAF CNCCN(C)Cc1c[nH]nc1-c1cc(OCCc2ccccc2)cc(C(F)(F)F)c1 474603534 CNSBKLBZNFFFRD-UHFFFAOYSA-N 432.490 4.368 0 1 IIAF Cc1cc(-c2nc3nc(C)c(Br)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587123662 FNXZVBRKKSDRMF-UHFFFAOYSA-N 449.252 4.266 0 1 IIAF CCOc1cc(/C=C\c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)ccc1OC(F)F 587129054 BJWRHGDHAXZCCU-UITAMQMPSA-N 440.450 4.489 0 1 IIAF Cc1ccccc1[C@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348491 XSEFWPXNWZUCQI-VPUSJEBWSA-N 447.506 4.426 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccncc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350597 XJDBOMCEPVSUSP-VAPDBKPJSA-N 447.462 4.306 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(=O)[C@@H](c4ccccc4)Oc4ccc(OC)cc41)[C@@H](C2)C3=O 587455684 PIDDGVSIEIYICI-YQIFXUADSA-N 428.440 4.050 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1S(=O)(=O)c1ccccc1 587607227 LIONXBZBJSSKNV-ZJSXRUAMSA-N 447.468 4.134 0 1 IIAF Cc1ccc2c(c1)[C@]1(CCCS2(=O)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610582 CVVVKPKMIBVUCN-URXFXBBRSA-N 436.485 4.125 0 1 IIAF CCOC(=O)c1c(-c2cc(F)c(F)c(Cl)c2F)[nH]c2ccc(S(C)(=O)=O)cc12 587649835 LMUDEUJYQVFUMZ-UHFFFAOYSA-N 431.819 4.486 0 1 IIAF CC(=O)C[C@]1(c2cccc(NC(C)=O)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587746174 YQCLNXWZURSGRO-XUSGNXJCSA-N 433.321 4.304 0 1 IIAF COc1ccc2cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n(C)c2c1 587765224 BXFLIDGMEZTQRN-GIPWTMENSA-N 431.305 4.072 0 1 IIAF CCc1ccc([C@@]2(CN3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587774849 PNKYORCMGHYFIN-WAIKUNEKSA-N 447.392 4.261 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cccc(OC(=O)c3ccccc3Cl)c1)NCC2 962931573 OFSUYAGEQRPCLT-HSZRJFAPSA-N 434.923 4.496 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccccc2Cl)c2ccsc2CCN1Cc1cccnc1 963005333 HWJQZPRLAPLNFP-QHCPKHFHSA-N 440.952 4.496 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(C[C@H]3CC[C@H]1C3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808171 OPJDHIMKQVVZIM-NCMZGWBGSA-N 444.531 4.468 0 1 IIAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccc4nccn4c3)CC2)[C@H]1c1ccccc1 1772571182 DGCDLMIWARVNAY-ONTIZHBOSA-N 432.524 4.347 0 1 IIAF CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772602842 HTDWQNUOEPBMJS-DJPFJPOOSA-N 445.510 4.013 0 1 IIAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=N)[C@@](C)(F)CC3(F)F)c2)c(F)c1 1772653181 KGWKKESEYVBROW-RBUKOAKNSA-N 442.388 4.170 0 1 IIAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@@H]2[C@H]1O 2356321143 QYGMSQVFVWORLE-SZOALUADSA-N 432.649 4.133 0 1 IIAF CC(=O)Nc1cc(-c2ccc(N3CCN(C)CC3)cc2)cn2c(-c3ccccc3)cnc12 61902981 XIKQFBWZKGJMDP-UHFFFAOYSA-N 425.536 4.379 0 3 IIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)c1 767432 FJDJTRZOKDVOGF-FYYLOGMGSA-N 436.533 4.216 0 1 IIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N(C)C 769205 XKSXMLKLKDDHKF-AEFFLSMTSA-N 437.721 4.291 0 1 IIAF COc1ccc(-c2nc(/C=C/C(=O)N3CCN(C)CC3)sc2-c2ccc(OC)cc2)cc1 13735871 JUAWFERCJBNTLK-OUKQBFOZSA-N 449.576 4.282 0 1 IIAF CCOc1nc2ccc(C(=O)O)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832290 AQDWXPCSGHBQDB-UHFFFAOYSA-N 440.463 4.029 0 1 IIAF O=c1ccc2cc(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)cc2o1 14811160 FMWIFPFFTSSPJI-UHFFFAOYSA-N 430.368 4.056 0 1 IIAF biogenic O=C1OCc2c1cc1c(Br)cc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 28114936 LXPVGDZOKAENNB-UHFFFAOYSA-N 427.206 4.397 0 1 IIAF COc1ccc(-c2nc3c(c(=O)[nH]2)[C@H]2CCN(C(=O)OCc4ccccc4)C[C@H]2S3)cc1 28524621 ZGDNQJMTZNTERR-RBUKOAKNSA-N 449.532 4.046 0 1 IIAF C[C@H](C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccccc1 28824884 CDCUNFFVHNXVSW-RHGYRFJNSA-N 441.531 4.001 0 1 IIAF CCOC(=O)CN1C(=O)S/C(=C\c2ccc3oc(-c4ccccc4)cc(=O)c3c2)C1=O 40951245 CNMUUPPLNIDJPY-JAIQZWGSSA-N 435.457 4.059 0 1 IIAF O=C(O)[C@@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1 49019493 RKHASFKRFZMOOJ-RBBKRZOGSA-N 427.909 4.296 0 1 IIAF COc1ccccc1OC[C@@H](O)CN(C)Cc1c(C)nn(Cc2ccccc2Cl)c1C 72182516 JIVNADXFRMEDNH-FQEVSTJZSA-N 443.975 4.082 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@H](c3ccc(F)cc3)C2)cc1 95562003 LIMLIMRSYUBBAB-XUZZJYLKSA-N 432.451 4.352 0 1 IIAF COc1ccccc1-c1ccc([C@H]2[C@H](CO)N3CCCCN(Cc4ccncc4)C[C@@H]23)cc1 95875751 NVEIVOREEUZLET-UNCTUWKVSA-N 443.591 4.182 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3cccc(Cl)c3)C2)n1C 101636143 LCSARSYDEHXRBQ-IIBYNOLFSA-N 429.977 4.188 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@H](NC)CC2 142588200 NVPDSQKXSRXYON-DNQXCXABSA-N 449.060 4.463 0 1 IIAF Cc1cc(C)c(-c2[nH]c(CO)nc2Cl)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1 142921556 HGQJBWQIIGHAAH-UHFFFAOYSA-N 438.890 4.032 0 1 IIAF Cc1cn([C@H]2CCCN(Cc3cccc(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O 169325521 LTAVCRQUTDRUJU-SFHVURJKSA-N 443.906 4.267 0 1 IIAF COC(=O)C[C@@H](c1ccc(OC)c(O[C@H]2C[C@H]3CC[C@H]2C3)c1)N1C(=O)c2ccccc2C1=O 253694590 UMSYBIIWWSFGHU-SJJRHLGGSA-N 449.503 4.163 0 1 IIAF C[C@H](CO)CCC[C@@H](C)[C@H]1[C@H](O)C[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255245027 NHNHDZACHWAKJW-RZKIXKADSA-N 436.677 4.383 0 1 IIAF O[C@@](CSc1nnc(-c2ccccc2)[nH]1)(Cn1cncn1)c1ccc(Cl)cc1Cl 299854852 AMIQGSKNRMJOFK-LJQANCHMSA-N 447.351 4.050 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(C)nc(C)cc4[nH]3)ccc2s1 587034308 SDDPNMBKPXAMNS-UHFFFAOYSA-N 438.509 4.121 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Br)c(O)c2[nH]1 587114229 XQLWSAVFHGCJAZ-KRWDZBQOSA-N 442.235 4.449 0 1 IIAF CCOC(=O)c1ccc2[nH]c(-c3c(I)cnn3[C@H](C)CC)nc2c1 587181027 LNUOFUNARDTUFC-SNVBAGLBSA-N 438.269 4.179 0 1 IIAF CN(C)C(=O)COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587333537 GPSDPMZADZCYLK-AOYPEHQESA-N 449.478 4.273 0 1 IIAF Oc1nc(O)c2ccc(/C=C/c3c(Br)cccc3OC(F)(F)F)nc2n1 587368523 SBLGKPDHXCEQNF-GQCTYLIASA-N 428.164 4.268 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCCN1CCCC1=O 587594946 NUHXFVXODWUSRB-OZXSUGGESA-N 445.471 4.096 0 1 IIAF COc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1 587598852 CACVTYDWCVHLQI-RDGATRHJSA-N 434.444 4.431 0 1 IIAF CCOC(=O)c1c(-c2c(F)c(F)c(F)c(F)c2F)[nH]c2ccc(S(C)(=O)=O)cc12 587648772 APGZEDMULYVCPM-UHFFFAOYSA-N 433.354 4.111 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)ccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587736145 ZAGRJRZJKQIJEN-PRWKNARSSA-N 440.284 4.077 0 1 IIAF CC(=O)Nc1cccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587741442 NEHWIWUVPAQROO-HLNIJVSASA-N 446.364 4.400 0 1 IIAF O=C1c2ccccc2C(=O)N1CCCCCCCCN1CCN(Cc2ccccc2)CC1 653716954 CTOKBTYOQNHLSM-UHFFFAOYSA-N 433.596 4.441 0 1 IIAF CC(C)c1nn(C)c2c1[C@]([C@@H](Oc1ccc(Cl)cc1)n1cncn1)(C(C)(C)C)NCC2 962923958 ZKXHQYRSGFLULE-GGAORHGYSA-N 442.995 4.453 0 1 IIAF COC(=O)COc1ccc2c(c1)OC(C)(C)C[C@]21c2ccc(F)cc2C[C@@H]2CCCN21 963103795 OCTMUWASRBTWOK-BVZFJXPGSA-N 425.500 4.203 0 1 IIAF O=C(O)c1cccc2c1CCN[C@@]21c2ccccc2OC(=O)[C@@H]1[C@H]1CCCc2ccccc21 963136219 ZFNPTXWYVZQQKD-OOYKWLJTSA-N 439.511 4.429 0 1 IIAF COc1cnc(NC2CC3(C2)CC(Oc2ncccc2C(N)=O)C3)c2cc(Cl)ccc12 1857542029 MSVFXLPBGACOHZ-UHFFFAOYSA-N 438.915 4.193 0 1 IIAF O=C(C1CCN(c2nccc(N3CCCCC3)n2)CC1)N1CCC(Cc2ccccc2)CC1 1857591704 XXELGDHDGCEQJU-UHFFFAOYSA-N 447.627 4.165 0 1 IIAF O=C(O)c1cc(OCCc2ccccc2)c(-n2cccc2)c(I)c1O 1857628872 SLRGCKWWQXFSSN-UHFFFAOYSA-N 449.244 4.107 0 1 IIAF CC(C)=CCCC(C)=CCC[C@@]1(C)Cc2c(c(O)cc3c2CN(CC(=O)O)C3=O)C[C@H]1O 2356324607 SBIDNDHCLLIYPY-BVAGGSTKSA-N 441.568 4.371 0 1 IIAF COc1cc(NC(=O)c2csc(N)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13682528 UJAVEIIDOSHHHM-UHFFFAOYSA-N 436.415 4.257 0 3 IIAF Cc1cccc(C)c1-n1nnnc1[C@H](C1CC1)N1CCC(n2c(O)nc3ccccc32)CC1 95599761 SPRWVFOQCMUQGO-QHCPKHFHSA-N 443.555 4.123 0 3 IIAF COc1ccc(CC(=O)N2CC(=O)Nc3ccc(C)cc3[C@@H]2c2ccc(F)cc2)cc1OC 2723616 SRFAIFGRKDYJPZ-SANMLTNESA-N 448.494 4.264 0 1 IIAF O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NCc1ccccc1 13780789 VZHJCGAQLZMRFT-QHCPKHFHSA-N 429.589 4.431 0 1 IIAF CCc1c(C)[nH]c2c1C(=O)C[C@H](CN1CCN(CCCC(=O)c3ccc(F)cc3)CC1)C2 22925168 NWIRMMHLUWBLSN-LJQANCHMSA-N 439.575 4.050 0 1 IIAF COC(=O)CCCc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(S(=O)(=O)O)cc12 28125832 WZIWXPCPXCRPSE-UHFFFAOYSA-N 449.912 4.034 0 1 IIAF O=C([C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1)N(CCO)Cc1ccccc1Cl 40873505 MVQLKKFXWRHMQG-LJQANCHMSA-N 436.339 4.011 0 1 IIAF CC(C)(C)c1ccc(Cn2c(-c3ccc(P(=O)(O)O)o3)nc3c(N)cccc32)cc1 45325047 OLNDXYXSLXJGLB-UHFFFAOYSA-N 425.425 4.027 0 1 IIAF COc1cccc(OC)c1CNc1ncc(C(=O)NCC2CC2)c(-c2ccc(F)cc2)n1 82215001 PEGKNIOTYSEITI-UHFFFAOYSA-N 436.487 4.052 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)/C=C\SC)c2c(ccc3ccc(=O)oc23)OC1(C)C 85989758 VZCQZASXHFXLSM-RWASHJTMSA-N 444.505 4.303 0 1 IIAF COc1ccc([C@H]2[C@H](c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 95590245 MSXAVBHDNCSZCJ-SFTDATJTSA-N 441.505 4.360 0 1 IIAF O=C1Nc2ccc(OC(F)(F)F)cc2[C@]1(O)c1c[nH]c2ccc(Br)cc12 166517065 NFOKJIPFAFSGIK-INIZCTEOSA-N 427.176 4.017 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 586935394 GXQHVQZBFWYYGU-LLVKDONJSA-N 431.370 4.037 0 1 IIAF COc1cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1Cl 587170063 NJFVMBAUYRXKPZ-FQEVSTJZSA-N 445.903 4.432 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2c(Br)nccc2[nH]1 587181126 NCIJGHBKHRGBIL-ZETCQYMHSA-N 446.090 4.160 0 1 IIAF COC(=O)Nc1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cn1 587245590 WQLKPUWDJAUNEN-UHFFFAOYSA-N 426.068 4.328 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(CN(Cc3ccccc3)C(=O)C23CC3)[C@@H]1c1ccc(F)cc1 587347813 VCYYKXLLSSBRGE-KCWPFWIISA-N 443.474 4.452 0 1 IIAF Nc1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577140 JCMCVSZPFWDGNX-WNCULLNHSA-N 435.435 4.424 0 1 IIAF COc1ccc([C@]2(C[C@H](C)C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587598553 BOCIRWMCIRNJHM-PUAZMWONSA-N 434.444 4.369 0 1 IIAF CCOC(=O)C[C@H](C(=O)CC)[C@@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587798194 OGVQDTQMYPNHQE-WVSMJXTDSA-N 428.342 4.276 0 1 IIAF NS(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@H]2c2ccc(C(F)(F)F)cc2)cc1 653780459 IYKCZODWNDOPHB-SFHVURJKSA-N 435.427 4.302 0 1 IIAF Cc1cccc2c1[C@](C)(c1cnn3c1CCC3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853337 GUYHHDWVAIXLOG-OSPHWJPCSA-N 425.529 4.038 0 1 IIAF COc1ccc([C@H]2c3ccsc3CCN2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1 1857556581 OMQYIPQXWHTTIR-FQEVSTJZSA-N 425.485 4.174 0 1 IIAF CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cc[nH]c13)c1ccccc1O2 1857566825 YSZUYHJTPFSSET-FQEVSTJZSA-N 433.508 4.413 0 1 IIAF COc1ccc(-c2ccc(Cn3cc(-c4ccc(NC(=O)C5CC5)cc4)nn3)cc2)cn1 1857572016 SKSPKMMFLRTXTH-UHFFFAOYSA-N 425.492 4.413 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@@H]1[C@@H]2CC[C@]2(C)CC[C@@H](OC(C)=O)[C@H]12 2356530527 OJSAVMGAXLXWAY-CAQVSSKKSA-N 434.573 4.434 0 1 IIAF CC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)C=CN1C(=O)[C@H]2CCCN2C(=O)[C@]1(C)C4 2356711481 ZWBYURXCFGRPSW-HRFSGMKKSA-N 445.563 4.291 0 1 IIAF CO[C@@H]1[C@H](C)O[C@](C)(C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)CC[C@@H]2C)[C@H](O)[C@@H]1C 2356795221 LSKGYYWAQURDDK-MBYCSASSSA-N 438.605 4.363 0 1 IIAF COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@@H]1c1cccc(Br)c1 95603723 KYHRFURUNOLBRZ-GOSISDBHSA-N 431.355 4.328 0 3 IIAF COc1ccccc1C(=O)N(Cc1cc2cccc(C)c2nc1N1CCC(O)CC1)C1CC1 12020784 KFAYHCJZHWJZNJ-UHFFFAOYSA-N 445.563 4.318 0 1 IIAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc(OC)c(OC)c3)=C2Cc2ccccc2)cc1 13761535 LXPHVGHGSNLHAG-AREMUKBSSA-N 432.472 4.111 0 1 IIAF COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(-c3ccccc3)ccc2=O)cc(OC)c1 25220909 OFNKMZMPWCAUEG-MJGOQNOKSA-N 445.519 4.184 0 1 IIAF biogenic C[C@@]1(C(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)C=Cc2ccccc21 26296796 BTVYHNUNRZRDGJ-JYFHCDHNSA-N 425.463 4.042 0 1 IIAF Cc1ccc([C@@H]2[C@H](C)C(=O)[C@H](C)[C@H](c3ccc(C)cc3)N2C(=O)CN2CCOCC2)cc1 28712965 MQGDRRHZWVJFFK-JPRHTOOBSA-N 434.580 4.102 0 1 IIAF O=C(Nc1ccc(C[C@H](NC(=O)C2CCCCC2)C(=O)O)cc1)c1ccnc2ccccc12 29414081 RCYHFSBCPLCBRQ-QHCPKHFHSA-N 445.519 4.179 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H](C2CC2)C(F)(F)c2[nH]ncc2[C@H]1C1CC1 49089415 VNQXLMZPYKCPBB-WBVHZDCISA-N 447.429 4.455 0 1 IIAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCC1CCCCC1 82082536 PQXHRTILOKWMKB-NRFANRHFSA-N 442.512 4.338 0 1 IIAF Cc1ccc(C)c(COc2cc(NC(=O)C3CCCC3)ccc2N(C)S(C)(=O)=O)c1 82157899 XXRMMFIZAMWPGD-UHFFFAOYSA-N 430.570 4.407 0 1 IIAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C[C@H](O)[C@@H]3[C@H](C)CCC(=O)O)[C@@H]2[C@@H]1O 84652729 GKSUUVIIAXVCBE-YSJWTOAWSA-N 436.633 4.085 0 1 IIAF Nc1nc(-c2ccc(I)cc2)cc(-c2ccc(-n3ccnc3)cc2)n1 98083441 GNVXNDXHKGCINN-UHFFFAOYSA-N 439.260 4.183 0 1 IIAF CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N(C)[C@H]2[C@]31CCN(C)[C@@H]4Cc2ccc(O)cc21 101256471 VAZGOUQKUKGVDX-GCGJJEGASA-N 442.603 4.297 0 1 IIAF in-vivo COc1ccc(CCC(=O)[C@H](C(C)C)[C@@H](O)CCc2ccc(OC)c(OC)c2)cc1OC 103227445 GDQFRALXBNJRBH-RXFWQSSRSA-N 444.568 4.489 0 1 IIAF NC(=O)c1ccc(Cl)c(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1 138089042 VLRFLCBJARDISE-UHFFFAOYSA-N 448.712 4.079 0 1 IIAF O=C(O)CNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2n1 143892718 SOXJJHASOJTRAT-UHFFFAOYSA-N 445.454 4.130 0 1 IIAF CC(C)(C)n1c(-c2cc(Cl)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21 169285401 OYRYPGRGMUKOIH-UHFFFAOYSA-N 445.918 4.127 0 1 IIAF COc1ccccc1N1C(=O)CS[C@@H]1c1cccc(C(=O)NCCc2ccccc2)c1 169342698 QSPWLKMDLHPXHS-RUZDIDTESA-N 432.545 4.446 0 1 IIAF CN(C)c1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694973 CSCQYKSWRGHIBK-VXKWHMMOSA-N 445.519 4.296 0 1 IIAF O=C1c2cc(CCc3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1 206193103 AXZZORQQFMRWQN-UHFFFAOYSA-N 427.426 4.315 0 1 IIAF c1cc2cc(-c3ccc(-c4nc5ccc(C6=NCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCN1 299836924 IPMYZQATPUTDDW-UHFFFAOYSA-N 445.530 4.078 0 1 IIAF O=C(Cc1c(F)c(F)c(F)c(F)c1F)c1c(CO)oc2cc(Br)cnc12 587275500 CFIAYROEYPELEK-UHFFFAOYSA-N 436.130 4.204 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)c1)O2 587391975 VOXFINTZBPCHKO-FUMQJTLXSA-N 436.508 4.287 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)C[C@@H]1F)CC2=O 587471705 MKANZZBXJJEPOS-XUZZJYLKSA-N 427.472 4.429 0 1 IIAF CCn1nc(C(F)(F)F)cc1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655567 NHZGHYBNRZXBOD-UHFFFAOYSA-N 448.351 4.265 0 1 IIAF CCn1cc(-c2ccnc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)c(C)n1 587656310 JNMCYAAOHQYKFH-UHFFFAOYSA-N 444.445 4.313 0 1 IIAF Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1ccc(F)cc1 587737309 ZBCUFDMMEGXSBG-PRWKNARSSA-N 433.300 4.414 0 1 IIAF O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccccc1 653780808 WQTXRKCWYOYKLP-UHFFFAOYSA-N 436.577 4.175 0 1 IIAF O=C(COc1ccc(C(=O)c2cccc(F)c2Br)cc1)Nc1cccnc1 653786066 HQDUADVWKWGTOL-UHFFFAOYSA-N 429.245 4.232 0 1 IIAF CCN1CCN(c2cc(C)nc(NCCCNc3ccnc4cc(Cl)ccc34)n2)CC1 653873830 XELGYMXFAXOJDA-UHFFFAOYSA-N 439.995 4.043 0 1 IIAF COc1cc2c(cc1OC)[C@@](c1ccccc1CN1CCOCC1)(C1CC1)N(C)[C@H](C)C2 962621005 AVZQNSMQDKXZDH-WINIVTDRSA-N 436.596 4.066 0 1 IIAF CC(C)(C)OC(=O)NC[C@H](CC1CC1)[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962965511 LFOLINRKODXGHI-BKGUAONASA-N 444.906 4.199 0 1 IIAF COc1cccc2cc3c(nc12)[C@@](C)(c1ccc(S(=O)(=O)c2ccccc2)cc1)NCC3 963051952 ZQUYUEASHLGXTG-AREMUKBSSA-N 444.556 4.485 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21 963635684 NQTZMTAQENTVQK-LBWWVAKVSA-N 433.504 4.417 0 1 IIAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2(CN3CCCC3)CC2)cc1F 1772590854 XQNPGEXHLFHSFB-UHFFFAOYSA-N 444.985 4.024 0 1 IIAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4ccoc4)cc13)C(=O)N2C 1857547110 WXNOUWJOCIVGNH-UHFFFAOYSA-N 434.473 4.499 0 1 IIAF COc1ccc(N(Cc2ccc(Cl)nc2)C(=O)NCCCn2cncc2C)cc1OC 1857568772 ZXMOCISIPLLRFJ-UHFFFAOYSA-N 443.935 4.064 0 1 IIAF Clc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5c[nH]nc5c4)c3c2)nc1 1857624858 YHBLUOYXKHMEFO-UHFFFAOYSA-N 426.871 4.257 0 1 IIAF CC1=C[C@H](CNC(=O)c2ccccn2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356652259 VASCDSJPKBSXRZ-PWRODBHTSA-N 431.540 4.354 0 1 IIAF CO[C@@H]1[C@H](C)O[C@](C)(C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)CC[C@@H]2C)[C@@H](O)[C@H]1C 2356795223 LSKGYYWAQURDDK-XGNJYGRPSA-N 438.605 4.363 0 1 IIAF CC[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O 13813889 XJXTUTJTSKRQLV-IEBWSBKVSA-N 442.313 4.047 0 3 IIAF aggregator CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCc1cccc2ccccc12 201483245 ODSBJKDKZRFZJH-AJTFRIOCSA-N 446.547 4.086 0 3 IIAF COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2 11978036 BSFOMWDFVTVLIH-UHFFFAOYSA-N 425.916 4.332 0 1 IIAF C[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824869 XVAVMJOGVXZLFO-AOMKIAJQSA-N 429.476 4.125 0 1 IIAF O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(CCOc2ccccc2)CC1 34802188 YHMNXSIUGYBUAW-UHFFFAOYSA-N 441.575 4.499 0 1 IIAF CC1(C)CCC[C@@](C)(O)[C@@H]1Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O 43069139 IEDRNKKFHHTLRT-PXDATVDWSA-N 440.492 4.402 0 1 IIAF biogenic O=C(Nc1ccc(I)cc1)N1CCCN(Cc2ccccc2F)C1 66124316 QGNBBLYSJDTNGD-UHFFFAOYSA-N 439.272 4.128 0 1 IIAF Cc1cccc(C)c1-c1noc(C)c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1 72142675 BBXYEZZECJBDRM-UHFFFAOYSA-N 433.430 4.462 0 1 IIAF CCCCNc1ncc(C(=O)N(CCOCC)CCOCC)c(-c2ccc(F)cc2)n1 82139663 SRMOVTFBCVAPNX-UHFFFAOYSA-N 432.540 4.010 0 1 IIAF O=C1CCCN1CCCn1c(-c2ccccc2)nc2c(NCc3cccs3)ncnc21 82190006 HGEIZFIQVYURPV-UHFFFAOYSA-N 432.553 4.179 0 1 IIAF O=C(Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1)c1ccncc1 101661894 MHGJZUFYIHUMGW-UHFFFAOYSA-N 433.489 4.005 0 1 IIAF CC(=O)Nc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1 113391410 UIXBIPMOCYLDGF-UHFFFAOYSA-N 438.495 4.060 0 1 IIAF C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)cc(N(C)C(=O)N(C)C)c1)c1cnccn1 142656047 MKZPSLSGBBXJTA-HNNXBMFYSA-N 437.931 4.406 0 1 IIAF COc1ccccc1N1C(=O)CS[C@H]1c1cccc(C(=O)NCCc2ccccc2)c1 169342699 QSPWLKMDLHPXHS-VWLOTQADSA-N 432.545 4.446 0 1 IIAF COC(=O)C[C@H](c1ccc(OC)c(O[C@@H]2C[C@H]3CC[C@H]2C3)c1)N1C(=O)c2ccccc2C1=O 253694586 UMSYBIIWWSFGHU-RRZHCZHMSA-N 449.503 4.163 0 1 IIAF COC(=O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)nc12 586947615 WIFHLIATJGCMDB-UHFFFAOYSA-N 435.505 4.434 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348884 HRZOVGBGYBNODK-WIOPSUGQSA-N 436.435 4.357 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C=C(c4ccc(OC)c(O)c4)Oc4cc(O)ccc41)[C@@H](C2)C3=O 587449338 BGFCDGGQXCZCOM-HFJWLAOPSA-N 444.439 4.191 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(O)cc1)c1ccc(O)cc1O 587610209 PWTRJSYYTXLOFH-ZEQKJWHPSA-N 442.423 4.414 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(F)c(F)c2)(C(=O)O)N1 587724487 IMJCUGKXMVGTNK-VDXUMXJGSA-N 426.232 4.394 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@@H]2NC(=O)OCc2ccccc2)N1 587740010 CJAVIVIBJCEYCL-GQNMWPQZSA-N 433.321 4.407 0 1 IIAF COc1ccc(CN2CC[C@]3(CC2=O)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587766670 HFIWTEQNYVQYPQ-JLCFBVMHSA-N 447.348 4.149 0 1 IIAF COc1cc2cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(O)nc2cc1OC 587779953 WYKIVFFLXKANBN-WVDJIFEKSA-N 447.304 4.483 0 1 IIAF COC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802887 ODJWLICXGJEFAK-FIKIJFGZSA-N 447.304 4.029 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CN1C(=O)COc2ccccc21 587866003 AEVKSQSCYJCGPA-UHFFFAOYSA-N 445.397 4.033 0 1 IIAF COCCCN1CCc2ccc(OC)cc2[C@]1(c1cccnc1)c1c(N)sc2c1CCC2 961322689 KUOBZODPKCRNCN-AREMUKBSSA-N 449.620 4.409 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccc(-c3cc(C(F)(F)F)nn3C)s1)NCC2 962921774 DPKNZMUYYMODDF-LJQANCHMSA-N 434.487 4.104 0 1 IIAF CC(C)Nc1nc2c(nc1N1CCC([C@@H](F)c3ccc(F)cc3F)CC1)CN(C)CC2 1772578781 OLJCDRLYVMFDIN-OAQYLSRUSA-N 433.522 4.490 0 1 IIAF Cc1cnc(C(=O)Nc2cccc([C@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)cn1 1772600757 AFPRTCLJDCXSLL-IBGZPJMESA-N 449.599 4.259 0 1 IIAF Cn1cc(-c2ccc(C(F)(F)F)cc2Cl)c2ccc(C(=O)NS(C)(=O)=O)cc21 1857552855 LAMJMZUYCZYKNH-UHFFFAOYSA-N 430.835 4.207 0 1 IIAF COc1cc2ncnc(Oc3ccc(NC(=O)Cn4cc(C(C)C)cn4)cc3)c2cc1OC 1857640374 OSDCCAGCIWMTGR-UHFFFAOYSA-N 447.495 4.398 0 1 IIAF C[C@@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)c1ccc2c(c1)OCO2 1911580967 VZFWJBKJOOPRQX-GFCCVEGCSA-N 435.377 4.179 0 1 IIAF Cc1cc(C)c(N=c2[nH]c(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c(C)c1 1911584971 BZDDJIOVJRGLLE-UHFFFAOYSA-N 437.979 4.111 0 1 IIAF CO[C@@H]1O[C@@H]2c3c(cnc(C(=O)CO)c31)C[C@H](O)[C@@H]1C3=C(C(C)C)CC[C@]3(C)CC[C@@]21C 2356334426 GOSSDHHYVCWSCT-MDDWZOMOSA-N 441.568 4.059 0 1 IIAF O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 4035511 ZETDHMBTVUJVTF-QGZVFWFLSA-N 449.454 4.045 0 3 IIAF Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)NC2=O)s1 3797185 PRLNDRLUOCYTMD-GOSISDBHSA-N 426.519 4.421 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCCOC 4153385 NIRICFZEORXTEA-FPOVZHCZSA-N 434.895 4.122 0 1 IIAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4207589 BDDGEBKFQGLSMN-HKUYNNGSSA-N 425.287 4.377 0 1 IIAF CC(C)(CO)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4208864 NKMLLXHMZVTNNF-HKUYNNGSSA-N 439.314 4.359 0 1 IIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@H](C)C(=O)NCc3ccc(C)cc3)c21 8605309 ZODPKUHZYJFTOL-LJQANCHMSA-N 428.536 4.379 0 1 IIAF COC(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3C)oc1C)C(=O)[C@@H]1CCCN21 9972098 NHKLFCBGRRANMY-NRFANRHFSA-N 431.492 4.261 0 1 IIAF CC1=NC(C)=C(C(=O)OCCSc2ccccc2)[C@H](C)[C@@H]1C(=O)OC[C@@H]1CCCO1 13294319 IIOHAJDCNMPYGI-XERREHJYSA-N 431.554 4.045 0 1 IIAF Cc1cc(F)ccc1Oc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73158529 VKDAIIWEJXICLA-AATRIKPKSA-N 433.487 4.203 0 1 IIAF CS(=O)(=O)Nc1cccc(-c2cc(F)ccc2CC(c2cccnc2)c2cccnc2)n1 114777438 KPACJCOTCCWGJG-UHFFFAOYSA-N 448.523 4.424 0 1 IIAF C[C@H](CO)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118936788 XJZGNVBLVFOSKJ-GAOZPWBDSA-N 436.677 4.383 0 1 IIAF endogenous,in-man COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(F)c(C)c3)cc2[nH]1 136355646 ONLQRFPIDQVQLM-XMMPIXPASA-N 446.438 4.043 0 1 IIAF O=C(O)[C@H](Cc1ccccc1)N1C(=O)S/C(=C\c2cccc(Br)c2)C1=O 146971861 BBPCIVHDTKLCKQ-CNYBTUBUSA-N 432.295 4.181 0 1 IIAF O=C(NCCc1ccccc1)[C@H]1CC[C@@]23CCN(CC4CC4)C[C@@]2(Cc2ccc(O)cc23)C1 169727642 GZXQLSMWBRUUDH-DOUMQJFESA-N 444.619 4.447 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)N)n1)c1cnc(-c2ccc(Cl)cc2)s1 226131890 TWTIWFVVDBVARH-XUJVJEKNSA-N 444.948 4.099 0 1 IIAF COc1cc(OC)cc(-c2cn(-c3ccc(O)c(C(=O)Nc4cccc(C)c4)c3)nn2)c1 299834539 YRRZZWOKIBBHEB-UHFFFAOYSA-N 430.464 4.218 0 1 IIAF C/C=C/C(=O)NC/C=C/c1cc(OCCc2ccc(F)cc2)cc(O)c1C(=O)OC(C)C 299836793 NVOJSUWBSQYLQL-YDFGWWAZSA-N 441.499 4.424 0 1 IIAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 299885282 VFKZKFCISUTDRJ-AZGAKELHSA-N 443.547 4.430 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)Sc4ncccn4)[nH]c3c2)cc1 586963720 NVDVQQITCJJYAP-ZDUSSCGKSA-N 441.538 4.016 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccnc(Cl)c2[nH]1 587107002 GJFCEFOJVKENBN-LBPRGKRZSA-N 430.839 4.156 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1 587232599 VFWHGMYOOSBIEQ-UHFFFAOYSA-N 438.553 4.143 0 1 IIAF Cn1ncc(Br)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587323247 QNJFUKRINYFMAS-PXNSSMCTSA-N 431.261 4.302 0 1 IIAF CCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587513694 KZXIKQABDGPGHC-KCWPFWIISA-N 433.548 4.355 0 1 IIAF C=CN1CC[C@@H]([C@]2(c3cccc(N(C)C)c3)CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587516199 ZYNXQTLYPKGCOW-YIXXDRMTSA-N 430.548 4.484 0 1 IIAF CC1(C)Cc2nc(O)c(C(=O)O)cc2[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584885 BLNXBEAGWJZNMV-CLOONOSVSA-N 447.443 4.021 0 1 IIAF O=C(n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 587655871 GOMKKSTWFALDNG-GIIQFKMGSA-N 436.458 4.313 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(C)c1c(C(F)(F)F)cccc12 587713433 NRJUSCJLNOOISM-NIVTXAMTSA-N 443.238 4.361 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)c(F)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587722370 YJEXZDFPYGWKAE-AYLIAGHASA-N 446.238 4.346 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(OC(F)(F)F)cccc12 587724075 ZEXGTDBMFZCWKF-QPFGOUBPSA-N 445.210 4.217 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCCN2CCCC2=O)N1 587768472 VGWOELFRBSJAAA-FPTDNZKUSA-N 447.348 4.213 0 1 IIAF CCOC(=O)COc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587789998 DPKGKHFPTNYAFH-YEJXKQKISA-N 436.321 4.328 0 1 IIAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OCCNC(=O)c1ccno1 653823202 AZDOANPZBGQTAC-UHFFFAOYSA-N 433.386 4.063 0 1 IIAF NC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@H]21 653895422 IJMJMINUWKUWGH-OAHLLOKOSA-N 439.874 4.103 0 1 IIAF CCOC(=O)CC[C@]1(c2cccs2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707256 PAJGADATJCVPAF-BEFAXECRSA-N 445.434 4.092 0 1 IIAF O=C(C[C@@]1(C(F)F)N[C@H](C(=O)O)Cc2cccc(F)c21)c1ccc(Cl)c(Cl)c1 962903299 AFLQWESKAZMRGW-IFXJQAMLSA-N 432.225 4.465 0 1 IIAF O=C1[C@H](Cc2ccc(F)cc2)[C@]2(C=CN1C[C@@H]1CCCO1)NCCc1cccc(Cl)c12 963391637 VWOLMTWERBQUOM-WATLYSKOSA-N 440.946 4.214 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21c2cc(C)ccc2Oc2nc(C)c(C(=O)O)cc21 963643336 ZSJFBBDWISQMKC-PTFIGZPYSA-N 446.503 4.346 0 1 IIAF COC(=O)[C@@H]1CC[C@H](C)[C@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963916145 RVAHJEGTWDHKKB-CABYKGFESA-N 431.529 4.046 0 1 IIAF NC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)nn2c1NCC[C@H]2c1ccccc1N 1772573498 OPMGXMNNWPFTHL-QFIPXVFZSA-N 439.519 4.215 0 1 IIAF COc1ccc([C@@H]2OC[C@@H]3[C@@H](c4cc(OC)c(OC)c(OC)c4C)OC[C@@H]23)cc1OC 2356639342 NAYZFNHRASGLRI-YHFSLCLQSA-N 430.497 4.113 0 1 IIAF COc1cc(OC)cc(-c2cc3c(Nc4cccc(NS(C)(=O)=O)c4)nccc3[nH]2)c1 82081833 YOKQHAIFEBGXFK-UHFFFAOYSA-N 438.509 4.362 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2cccc(C(F)(F)F)c2)=N[C@@H]1c1ccc(F)cc1 199730984 BGJHDZBXJDRXGL-LJQANCHMSA-N 435.421 4.424 0 3 IIAF COc1ccccc1CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12 202240112 MMUBICGGKHVGSL-HSZRJFAPSA-N 430.460 4.027 0 3 IIAF OCCn1c(CNCCCNc2nc3ccccc3[nH]2)cc2c(Cl)cc(Cl)cc21 1549757 JCEOIIIPEPYSSD-UHFFFAOYSA-N 432.355 4.409 0 1 IIAF Cc1cc(CNC(=O)c2ccc(OP(=O)(O)O)cc2)ccc1OCC1CCCCC1 26173152 LSFLAWWWEPHFLB-UHFFFAOYSA-N 433.441 4.356 0 1 IIAF CCC(O)(CC)[C@H](C)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1 29409339 FTOCEOATMKZMBD-ZDUSSCGKSA-N 431.476 4.489 0 1 IIAF CCCC[C@H](CC)C(=O)N1CCN([C@H](C)c2nc3ccc(Cl)cc3c(=O)n2C)CC1 45321544 GGOJTAPOSUXQOC-SJORKVTESA-N 432.996 4.009 0 1 IIAF COc1c(F)c(F)cc2c(=O)c(-c3nnc(S)n3-c3ccccc3C)cn(C3CC3)c12 64559416 BNCJURCTYUFBKX-UHFFFAOYSA-N 440.475 4.468 0 1 IIAF COCCNC(=O)[C@H](CC(C)C)Nc1nc(-c2ccc(Br)cc2)cs1 82192652 KDPSIUNSGQRRAC-HNNXBMFYSA-N 426.380 4.162 0 1 IIAF O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)C1CCCC1 95557933 RFPGSBIVMOJECN-UHFFFAOYSA-N 436.329 4.230 0 1 IIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@@H](CO)N3C)cc1 95878358 FXDRAHOXODMIGJ-AQHOXQCLSA-N 442.559 4.305 0 1 IIAF CC(C)(O)CNc1nc(NCc2ccc(-c3ccco3)nc2)c2ncn(C3CCCC3)c2n1 96273137 UQACTWBIVHZYNE-UHFFFAOYSA-N 447.543 4.391 0 1 IIAF C[C@@](O)(c1cncc(-c2ccc3c(c2)CCc2nnc(C(F)(F)F)n2-3)c1)C(F)(F)F 143837389 YAMPGCMQDDRWQX-QGZVFWFLSA-N 428.336 4.217 0 1 IIAF O=C(CCn1cccc1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166501215 HECMHVAEXIWMDT-UHFFFAOYSA-N 441.535 4.137 0 1 IIAF CCc1nn(Cc2ccc(C(=O)NC3CCC(C)(C)CC3)cc2)c(CC)c1CC(=O)O 168941468 LQIBEKOQJQSTPG-UHFFFAOYSA-N 425.573 4.382 0 1 IIAF CCCCCC(=O)[C@H]1C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169359691 XUZNUPFOSOGPKT-ITNLRHSPSA-N 437.580 4.089 0 1 IIAF C/C=C(\C)C(=O)O[C@H]1C[C@@]2(C)[C@@]3(CC[C@@]2(C)C(=O)O3)[C@@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]1C 238778274 BPDMFRHJFDLHPQ-MDXXAVESSA-N 442.508 4.274 0 1 IIAF NC1=N[C@@](c2cccc(-c3cncn3O)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 299853404 KDIACMZIPBTMNL-QHCPKHFHSA-N 435.409 4.270 0 1 IIAF Cc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)OCC(C)(C)C)[C@@H]3C)cc2c[nH]nc12 473153259 ZOGULHIZBGRKQX-QGZVFWFLSA-N 426.561 4.371 0 1 IIAF COC(=O)c1ccc2[nH]c(-c3cc(Br)c(Br)n3C(C)C)nc2n1 587005357 VHYGJHXRENUAQF-UHFFFAOYSA-N 442.111 4.319 0 1 IIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OCCCO4)[C@@H]2CCCO[C@H]2C1(C)C 587239722 NWHXBAVOHFJLHO-PMCQGFSISA-N 443.544 4.279 0 1 IIAF COc1ccc([C@@]2(CO)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1Cl 587325195 COPCTZYYAOMHRQ-JTHBVZDNSA-N 428.843 4.440 0 1 IIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516583 DIVGVZVKXOYUHF-DQEYMECFSA-N 443.540 4.090 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(O)cc(Br)c1O 587538501 FGXSSNKJUBBEAQ-JXFKEZNVSA-N 429.222 4.269 0 1 IIAF COc1cc(OC)c(OC)cc1C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595321 RFFBBOXMCRBDRX-RDGATRHJSA-N 436.460 4.381 0 1 IIAF CN1C(=O)CS/C1=C/[C@@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587620091 XBYVITPTNMJBCF-TYFPXSBGSA-N 425.506 4.185 0 1 IIAF CCOC(=O)c1sc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nc1C 587658019 IDUQFFWSIXFRTN-UHFFFAOYSA-N 427.432 4.273 0 1 IIAF CC(=O)Nc1ccc([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587738695 CBCSRGRWOBZLDP-ATQGVREOSA-N 446.364 4.400 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2(CN3CCOCC3)CCCCC2)N1 587770572 DEFUBLHZRZHRLN-MGPUTAFESA-N 425.386 4.446 0 1 IIAF CCOc1ccc([C@]2(/C=C\C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587800054 FEDQGDHLLKJSIR-OYLTUKGTSA-N 434.305 4.406 0 1 IIAF CCOc1ccc([C@]2(/C=C\C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587800057 FEDQGDHLLKJSIR-WRGTULJSSA-N 434.305 4.406 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(-c3ccccc3)cc2)(C(O)O)N1 587829026 VMAHFQITOCCMKO-LFVRLGFBSA-N 442.328 4.344 0 1 IIAF Cn1cccc1CN1CCc2sccc2[C@@H]1c1ccc(OC(=O)c2ccnn2C)cc1 962376324 VTZJNKTVAHYINJ-QHCPKHFHSA-N 432.549 4.187 0 1 IIAF COc1cccc2cc3c(nc12)[C@H](c1cc(Br)c(Br)[nH]1)NCC3 963061735 VHMMAKVVDOOHSX-INIZCTEOSA-N 437.135 4.332 0 1 IIAF Cc1c(O)ccc2c1[C@](CC(=O)C(F)(F)F)(c1ccc(C(C)C)cc1)N[C@H](C(=O)O)C2 963525238 LRYGNEXHWVKATB-JTSKRJEESA-N 435.442 4.188 0 1 IIAF CC(C)[C@H](NC(=O)[C@@H]1[C@H](c2ccccc2)[N@]1Cc1ccccc1)C(=O)OCc1ccccc1 1857576245 RPOWSWXHRMOKOW-OKUYAMHMSA-N 442.559 4.496 0 1 IIAF CN1CCC(c2ccc(CCNC(=O)c3sc4nc(Cl)ccc4c3N)cc2)CC1 1857591580 GFXQOUHPQBNJGD-UHFFFAOYSA-N 428.989 4.314 0 1 IIAF Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NC[C@H]3CCCO3)n2)cc1 1857606845 QYXAXYAWSXFMIM-GOSISDBHSA-N 439.560 4.464 0 1 IIAF COc1ccc(/C=C2\OC(=O)[C@H](Cc3cc(Cl)c4c(c3)OCO4)[C@]2(O)C(C)C)cc1 5519165 YYPUQBCQRSMSKU-YLBRSAIOSA-N 430.884 4.221 0 1 IIAF O=C(CCCN1CCN(CC[C@H]2CCc3sccc3C2=O)CC1)c1ccc(F)cc1 26672579 AWPTVVFLXLCOBI-LJQANCHMSA-N 428.573 4.303 0 1 IIAF COc1cc(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)c(Cl)c3)O2)cc(OC)c1OC 40764389 ZXKUVRFHKIAHSY-LJQANCHMSA-N 425.268 4.258 0 1 IIAF O=C1Cc2c(ccc3c2OC[C@H](CNCCC[C@@H]2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1 45253083 OTCAUALNGZOKLN-WBVHZDCISA-N 449.526 4.116 0 1 IIAF CCCN(CCN1CCN(c2nccc3ccccc23)CC1)[C@@H]1CCc2ccc(O)cc2C1 45260878 LSHBKBMJDZRGEU-RUZDIDTESA-N 444.623 4.332 0 1 IIAF Cc1ccc2[nH]c(C(=O)Nc3ccccc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2c1 45300820 OSPBWOIMBJZTFK-QHCPKHFHSA-N 441.487 4.154 0 1 IIAF COc1ccccc1N1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72186358 ZOOMOAJHSVDRKI-JOCHJYFZSA-N 428.458 4.416 0 1 IIAF CC(C)(CCCNC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O 146730609 GTHFKJIIRVXYES-UHFFFAOYSA-N 433.464 4.225 0 1 IIAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(C3CCCCC3)n2)C[C@@H](N)[C@@H]1O 168241759 HCDKRSHCTHPMMG-CBAWVIOQSA-N 426.536 4.117 0 1 IIAF CC1=Nc2ccnn2[C@H](c2cc(C)cc(C)c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720869 POJVNOMTPKUCLF-LOSJGSFVSA-N 445.542 4.299 0 1 IIAF O=C(c1ccc(-c2cccc([C@@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1)[PH](O)(O)O 169730447 UFGNNGASNTXMIR-LJQANCHMSA-N 439.231 4.354 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@@H](c5ncc(-c6ccncc6)[nH]5)[C@@H]3O4)ccnc2N1 207795719 XZIVZTDFRWAEMZ-YTFSRNRJSA-N 437.459 4.186 0 1 IIAF CO/N=c1/ssc(-c2ccc(OC)c(O)c2)c1-c1cc(OC)c(OC)c(OC)c1 216132977 OEEZREMCXNXJPR-QZQOTICOSA-N 435.523 4.346 0 1 IIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc[n+]([O-])c(-c3ccccc3)c2)CC1 299859269 FRQKUXISBPGYQH-RSEQLOHWSA-N 429.564 4.152 0 1 IIAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncnc(CO)c2O)cc1 474605010 FQXQNROKDODNHX-UHFFFAOYSA-N 447.944 4.093 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2c1 586899440 WWQAVIBLJANMCG-UHFFFAOYSA-N 435.505 4.158 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 586938995 XVTFUFWETOILDQ-HNNXBMFYSA-N 445.488 4.234 0 1 IIAF COc1cc(Cl)cc(C=O)c1OCc1nc2cc(Br)cc(C(=O)O)c2[nH]1 587065776 YZRQVPXBWJUBSN-UHFFFAOYSA-N 439.649 4.077 0 1 IIAF Nc1ccc(Cc2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cn1 587254499 KCDXPWGTBJEKNM-UHFFFAOYSA-N 429.377 4.541 0 1 IIAF Cn1c(C(F)(F)C(=O)O)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331363 QDAYVEMOVSZLPR-UGKGYDQZSA-N 445.393 4.321 0 1 IIAF CCc1ccc([C@]2(c3cccc(S(C)(=O)=O)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587449315 OHDUIFKTLLJZEQ-ATIYNZHBSA-N 448.540 4.352 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccc(OC(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587523765 PLVCWKQSCPXPBX-AREMUKBSSA-N 436.504 4.346 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)C(F)F)cc2)N1 587713989 DPGLMBWHVYGDFD-XTZNXHDOSA-N 448.304 4.382 0 1 IIAF CCOC(=O)Cn1c(C)cc2c1CCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587757514 OGBDOSUYGOAOOS-XMHCIUCPSA-N 449.364 4.375 0 1 IIAF CCOc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O 587800075 FITJHGJOQJXZHC-NSPYISDASA-N 438.293 4.074 0 1 IIAF COC(=O)c1cnn(-c2ccccc2)c1[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961751687 SSOISMQLMAHHRP-IBGZPJMESA-N 438.325 4.189 0 1 IIAF Cc1ccc([C@]2([C@H]3CCC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)c1 962924608 ULEHAZBHMVVTKG-WOHCSDICSA-N 425.500 4.176 0 1 IIAF FC(F)(F)c1cccc2c1[C@H](c1ccc(Sc3nc[nH]n3)o1)NCC21CCOCC1 962957897 OSAALJVNIBZFBU-KRWDZBQOSA-N 436.459 4.309 0 1 IIAF Cc1cc2c(cc1O)[C@H](c1cc3cc(NC(=O)OC(C)(C)C)ccc3o1)N[C@H](C(=O)O)C2 963523524 IKNAUUUJJLGEOS-LAUBAEHRSA-N 438.480 4.482 0 1 IIAF C[C@@H](NC(=O)c1ccc(-c2cc([C@@H]3CCN(C)C(=O)C3)cnc2N)cc1F)c1ccccc1 1772589629 CTAWRJUYONFHGO-SJLPKXTDSA-N 446.526 4.297 0 1 IIAF O=C(O)c1ccc(COc2ccc(CN3CCC[C@H]3C(=O)NCc3ccccc3)cc2)cc1 1911580328 HUHVIKFYLQONAC-VWLOTQADSA-N 444.531 4.245 0 1 IIAF CCOC(=O)C1=C(CCc2ccccc2)NC(=O)N[C@@H]1c1ccc(Br)cc1 13125895 DHLMTBPNRNUPAE-LJQANCHMSA-N 429.314 4.253 0 3 IIAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](O)[C@@H](C)[C@@H](C)C2 33831495 LRRQVPSJFUEMDR-KQHSUYLTSA-N 432.513 4.267 0 1 IIAF biogenic O=C(NN1CCN(CCc2c[nH]c3ccccc23)CC1)C(c1ccccc1)c1ccccc1 39219492 JFWYSNRWIWTJLV-UHFFFAOYSA-N 438.575 4.191 0 1 IIAF CNC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12 43059238 UNDYKHPZSMWVQR-UHFFFAOYSA-N 439.397 4.027 0 1 IIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@@H]1c1ccc(Cl)cc1Cl 49109445 NXWWCIVBMGLEIM-HUUCEWRRSA-N 436.726 4.430 0 1 IIAF Cc1cc(/C=C2\C(=O)Nc3ncc(F)cc32)c2ccccc(OCCCN3CCOCC3)c1-2 64539241 BUDGSBIZCIHODS-HMAPJEAMSA-N 447.510 4.228 0 1 IIAF O=C(O)c1ccc(-n2ncc(C(=O)NC3C4CC5CC(C4)CC3C5)c2C(F)(F)F)cc1 95576430 BARFLFGXOAFAEM-UHFFFAOYSA-N 433.430 4.144 0 1 IIAF COC(=O)[C@H](Cc1ccccc1)N1C[C@](C)(OC)O[C@@H](Cc2ccccc2)[C@H]1/C=C/C1CC1 95784961 MLNJZYPNDISYII-NCXSRYNLSA-N 449.591 4.412 0 1 IIAF O=S(=O)(c1ccccc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@H]21 95877485 HHTOKPVZDSNKQQ-IEXUWNMDSA-N 438.524 4.031 0 1 IIAF COc1ccccc1CCN(C(=O)c1ccc(CN2C[C@@H]3CCC[C@@H]2C3)cc1)[C@H]1CCNC1 101091055 QAPWXKPJZPOITM-RCXJIHSJSA-N 447.623 4.116 0 1 IIAF COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2OC(=O)C(O)=C2Br)cc1 103285173 ABGOQIOEUGAQMS-LJQANCHMSA-N 427.254 4.310 0 1 IIAF COCc1c(-c2nc(-c3cccc(COCCC(=O)O)c3)no2)cnn1C1CCCCC1 114611548 KJSPGIHEBWFLFX-UHFFFAOYSA-N 440.500 4.243 0 1 IIAF O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C23CC4CC(CC(C4)C2)C3)c1=O 143791019 PYJURBZJZDHCNO-ODWFAFRFSA-N 433.552 4.231 0 1 IIAF COc1c(CC(=O)O)c(C)nn1Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1 168910417 NGPVZSYMSMNQSI-UHFFFAOYSA-N 429.476 4.281 0 1 IIAF O=C1Nc2cc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)ccc2/C1=C/c1ccc[nH]1 205816815 JHVBIUJTSAGFKH-BKUYFWCQSA-N 440.434 4.050 0 1 IIAF Cc1c2c(nn1C1CC1)C(=O)N(c1cc(Cl)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1 220360161 FTYXFBKWRBABJZ-LJQANCHMSA-N 429.307 4.282 0 1 IIAF COc1cc([C@H](CCOC(C)=O)OC(C)=O)cc2cc(-c3ccc4c(c3)OCO4)oc12 238776143 KMAYMBJWVXLEFE-SFHVURJKSA-N 426.421 4.395 0 1 IIAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@H](C)c2ccc(C)cc2)CN1C 299846691 ZILJKJBKNFAREJ-QGZVFWFLSA-N 429.952 4.277 0 1 IIAF CC(=O)N[C@H](Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccc(Br)cc1 586985851 SNHWZDSWUYGCOK-SNVBAGLBSA-N 430.199 4.302 0 1 IIAF Fc1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)cc(N2CCCC2)n1 587177752 XQPGILQVPGAJLO-UHFFFAOYSA-N 443.651 4.017 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2cc(Br)c(F)cc2[nH]1)C[C@@H]1CCCO1 587197652 RGYNXJXCMJGFPX-NSHDSACASA-N 428.302 4.381 0 1 IIAF Cc1nccc2[nH]c([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc12 587204908 UTTNXGHSIOYFKB-NRFANRHFSA-N 444.491 4.367 0 1 IIAF COCCOCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587597281 QNLHZGFRUHBXBE-RDGATRHJSA-N 436.460 4.137 0 1 IIAF CS(=O)(=O)c1cc(Cl)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605293 CEFNSFSSAMEAAP-GHTZIAJQSA-N 430.865 4.152 0 1 IIAF COC(=O)C[C@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587708638 COPCIUBCKOGKGN-CPFSXVBKSA-N 434.174 4.078 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(NCc3ccccc3)nc2)N1 587739345 ASEVVUFSWRFOGR-ZUOKHONESA-N 427.321 4.614 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(Cl)cc2)N1 587851385 WKJZCHIKGXMONS-VOJFVSQTSA-N 446.769 4.064 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C 587867778 AMVQDLSJEZNSRC-INIZCTEOSA-N 442.438 4.162 0 1 IIAF CCN(c1ccc(-c2csc(Cc3nc4ccccc4n3C)n2)cc1)S(C)(=O)=O 587922329 BNJIWCQMTMKWIR-UHFFFAOYSA-N 426.567 4.074 0 1 IIAF CC(C)(C)OC(=O)N(CC[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21)C(=O)OC(C)(C)C 962903343 UJCXFWBROUQCRT-HOTGVXAUSA-N 438.496 4.028 0 1 IIAF CCOC(=O)c1cc2c([nH]c3ccccc32)c([C@H](NC(C)(C)C)c2nnnn2C(C)(C)C)n1 1857612371 WAWYLJGNBKZZEB-FQEVSTJZSA-N 449.559 4.112 0 1 IIAF COc1ccc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)cc1 1911582831 QVDHBDSWLBMPJT-MZADTFQBSA-N 441.959 4.103 0 1 IIAF CC1(C)CC[C@]2(CC[C@@H]3C(=CC[C@@H]4[C@]3(C)CC[C@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@]3(C)CO)[C@H]2O)C1 2356340130 ICKMIGJLLZQEBK-NJPKJBQHSA-N 446.672 4.447 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4ccc(C)cc4)n3)cc2)cc1 1494284 UJGLHNIIRVIXSS-UHFFFAOYSA-N 434.521 4.239 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4054037 IZXUGTFRUVHNDV-QZNHQXDQSA-N 438.886 4.421 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N(C)C 4204553 LQICHJSWSDGEBF-MJGOQNOKSA-N 435.293 4.167 0 1 IIAF COc1ccc(-n2nnnc2C2(Nc3ccccc3)CCN(Cc3ccccc3)CC2)cc1 5741571 PONASFNVQVGLDB-UHFFFAOYSA-N 440.551 4.274 0 1 IIAF COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccc2)cc1 11141376 XGCOVQLNWJEHEV-UHFFFAOYSA-N 445.544 4.379 0 1 IIAF O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1ccc2ccccc21 26576345 KHRFUGBLQLKPKV-AREMUKBSSA-N 425.576 4.409 0 1 IIAF CCCN(C)CCN1C(=O)[C@@H](O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 34595884 QSAXWKNSMSMNNH-SFTDATJTSA-N 434.989 4.231 0 1 IIAF COc1cc2c(cc1O)[C@H](C1CC1)N(Cc1cc3c(cc1Br)OCO3)CC2 36376615 ZOMWZNPBCHTTIE-NRFANRHFSA-N 432.314 4.401 0 1 IIAF CS(=O)(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 84739714 CVTCSZACUVUSGL-SFHVURJKSA-N 448.548 4.286 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2cn[nH]c2)c(F)c1 95584898 CJRIVRZGDPDMME-UHFFFAOYSA-N 434.449 4.405 0 1 IIAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4cc(F)ccc4F)C[C@H]23)cc1 95874925 GVSUSHGZEHYIHW-IJZKVLOXSA-N 441.522 4.455 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2C[C@@H](c3cccnc3)C[C@@H]1Cc1[nH]ncc12 169344739 KDNVMLRNFBKRHP-NBQZKYEYSA-N 448.470 4.058 0 1 IIAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(OC)cc1 169361883 DOFLREFDMJXDCA-ZEQKJWHPSA-N 446.595 4.239 0 1 IIAF COc1ccc(C(=O)O[C@H]2CC(C)=CC[C@]3(C)[C@@H]2[C@](O)(C(C)C)C[C@H]3OC(C)=O)cc1 238766104 VGNXXIHXIBOUBQ-QGGALAHASA-N 430.541 4.306 0 1 IIAF COC/C=C(\C)CC[C@]1(C)C2=C(CC[C@H]1C)[C@@]1(C)CC[C@H]2[C@@](O)(C2=CC(=O)O[C@H]2O)C1 253656613 VJFDGFBZAURQOS-VQDSYOQGSA-N 430.585 4.445 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4C(=O)CCC4=O)CC3)cc12 261085310 CKUHDWKGBHLZTA-WKILWMFISA-N 442.585 4.101 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299882277 PKSYAEXNUYCFEE-URLVKDPJSA-N 442.943 4.250 0 1 IIAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)c1nc3ccc(O)c4c3c(c12)-c1ccccc1C4=O 586993442 IHDNWUNEHQDSDV-BSEYFRJRSA-N 435.501 4.195 0 1 IIAF Cc1c(Br)cc2nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1C 587194856 YQDCSSMMASYYOH-CQSZACIVSA-N 425.371 4.460 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1c[nH]c(C(N)=O)c1)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587417664 DVVDOLLQIAZADO-NYHFZMIOSA-N 443.286 4.120 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2cc(Cl)ccc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587423883 WTQHSUHKWNGOOH-QRQCRPRQSA-N 449.286 4.167 0 1 IIAF COc1ccccc1CNC(=O)C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587755415 OEQVPMROYRRTDH-ASSNKEHSSA-N 435.337 4.053 0 1 IIAF CS(=O)(=O)c1ccc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1 963833918 ZAMXVSMHAOHQDH-XMMPIXPASA-N 432.545 4.386 0 1 IIAF COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)cc1F 1857560561 OALIAJLCZXEECX-UHFFFAOYSA-N 437.471 4.170 0 1 IIAF COc1cc(OC)c(-c2cn3ccc(N4CCC(CN(C)C)CC4)cc3n2)cc1Cl 1857608506 FLHPGYWLVRMLHN-UHFFFAOYSA-N 428.964 4.450 0 1 IIAF CCCCCC=CCC1=C[C@H]2C(=O)[C@@]1(OC(C)=O)C=C[C@H]2[C@H](CCC(=O)OC)OC(C)=O 2356694279 YIWFJLGLYGKPCC-ILSIFQBBSA-N 446.540 4.011 0 1 IIAF CC(C)(C)CC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 2356705863 GDXNPTMSFPMMBF-SLSDLSHTSA-N 426.532 4.085 0 1 IIAF COc1cc2cc(CN(C(=O)NC3CCCCC3)C3CCCC3)c(=O)[nH]c2cc1OC 8579535 KPIUEZMSZQGAOC-UHFFFAOYSA-N 427.545 4.332 0 3 IIAF O=C(NCc1ccccn1)c1ccc(OC2CCN(Cc3ccc(F)cc3F)CC2)cc1 11664892 DWSKKCADGUGTGQ-UHFFFAOYSA-N 437.490 4.333 0 3 IIAF COc1ccc(-c2ccc3c(c2)COCC(=O)N3Cc2ccc3c(c2)OCO3)cc1OC 205222376 UAIOCTXSTPXMLG-UHFFFAOYSA-N 433.460 4.163 0 3 IIAF CC1=NC(C)=C(C(=O)OCCSc2ccccc2)[C@H](C)[C@H]1C(=O)OC[C@@H]1CCCO1 13294320 IIOHAJDCNMPYGI-UQASEVPWSA-N 431.554 4.045 0 1 IIAF CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C[C@H]2CCOC2)CC3)cc1 49013950 VXQFXXSVHLFFQD-OAQYLSRUSA-N 442.625 4.267 0 1 IIAF CC(C)N1CNc2c(Nc3cccc(Cl)c3)nc(N(CCO)Cc3ccccc3)nc21 70719214 RIXGXYZIWWNPFX-UHFFFAOYSA-N 438.963 4.470 0 1 IIAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCCCC2)C1)N1CCCC1 72176088 QKYAHULHYHXUAH-NTKDMRAZSA-N 446.595 4.463 0 1 IIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)OCc2ccccc2-c2ccccc2C1=O 95678811 XOTAGUVNSWBDBY-BVFVYWQFSA-N 436.596 4.053 0 1 IIAF O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1F)c1cccc(F)c1 96177298 QIFCCJOIOQJXMS-UHFFFAOYSA-N 442.429 4.467 0 1 IIAF COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc(OC)c1Oc1ccccc1 100618770 XPUCZSONECBSMI-ODAJSGAPSA-N 446.507 4.416 0 1 IIAF Cn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 101498710 VRPJOMUESOVLOI-OYRHEFFESA-N 427.556 4.324 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(Nc4ccc(C(F)(F)F)cn4)c3)ncnc12 114347166 OQAVDYCSFNEKFW-UHFFFAOYSA-N 438.413 4.498 0 1 IIAF Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(C(F)(F)F)c2)CC3)n1 141183635 IVDIZKPLQFMEKA-UHFFFAOYSA-N 439.445 4.062 0 1 IIAF COc1ccc2c3c1O[C@@H]1C=C([C@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169334692 GVQYWTYGEXPKAL-VWSOFEEYSA-N 431.576 4.284 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2Cc3[nH]ncc3[C@@H]1C[C@@H](/C=C/C(F)(F)F)C2 169362814 IWSZRDMRWOHUTO-HJURKOTQSA-N 431.867 4.248 0 1 IIAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1 169707115 VNRITPUXGWFBHB-OAHLLOKOSA-N 442.441 4.255 0 1 IIAF Cn1cc(-c2ccc3nc(NC(=O)c4ccccc4)c(C#N)n3n2)c(-c2ccc(F)cc2)n1 220896659 KTBHATQLILJZGE-UHFFFAOYSA-N 437.438 4.060 0 1 IIAF O=C(O)CN(Cc1cccc(Oc2ccccc2)c1)S(=O)(=O)c1ccc(Cl)cc1 299824588 CKWAGXVZXQSEHH-UHFFFAOYSA-N 431.897 4.408 0 1 IIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(F)cc(F)cc4[nH]3)cc2)cc1 586945080 VFPIVLSJDLLZEK-UHFFFAOYSA-N 441.459 4.189 0 1 IIAF Cc1cc(Cl)cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12 586951204 KRKIGIYNQWIAOL-UHFFFAOYSA-N 440.750 4.395 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](C)Sc3ncccn3)[nH]c2c1 586962924 CIEAIMIEYDHYDQ-CYBMUJFWSA-N 441.538 4.016 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ncccc4C(F)(F)F)[nH]c3c2)cc1 587107494 AVLXJURYEQYPQM-UHFFFAOYSA-N 448.426 4.453 0 1 IIAF O=C1CCc2cc3nc(-c4ccccc4NS(=O)(=O)c4ccc(F)cc4)[nH]c3cc2N1 587170295 NPRJARCUVBPQRD-UHFFFAOYSA-N 436.468 4.055 0 1 IIAF Cc1nn(CCC(=O)O)c(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343546 UHFMQBOUEFOHNK-VWNXMTODSA-N 438.455 4.094 0 1 IIAF CSc1ccc([C@@]2(C(C)(C)N3CCOCC3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587410007 KHLKJXWBIVHDCQ-XMMPIXPASA-N 426.582 4.271 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H]1CN(C(=O)OCc3ccccc3)CCO1)CC2=O 587482469 ZYEUUQUTAHSCFV-WIOPSUGQSA-N 439.508 4.106 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(O)ccc(O)c1Br 587539060 HLALJYFSEFEVGL-OXJNMPFZSA-N 429.222 4.269 0 1 IIAF CS(=O)(=O)c1cc(Cl)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587605314 CEFNSFSSAMEAAP-RXVVDRJESA-N 430.865 4.152 0 1 IIAF COc1ccc([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587739439 GWLWRZHAIRFFAL-RZPAJPLTSA-N 449.364 4.459 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCCN2CCCC2=O)N1 587768477 VGWOELFRBSJAAA-RCDICMHDSA-N 447.348 4.213 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587773562 ZPUJIZQYXVXWGC-PUMLELQNSA-N 425.342 4.490 0 1 IIAF CCOC(=O)c1nn(-c2ccccc2C)cc1[C@@H]1NCCc2cnc3c(OC)cccc3c21 963062420 COHCEQRXSUZYGO-DEOSSOPVSA-N 442.519 4.149 0 1 IIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(C[C@@H](c3ccccc3)Oc3cc(O)ccc32)N1 963216752 CFKUGYIHENXKBR-RMDSEJHCSA-N 438.483 4.307 0 1 IIAF Cc1cn(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C)n1 1772653490 SAILQDKKQDHSMU-UHFFFAOYSA-N 438.572 4.493 0 1 IIAF O=C(N[C@H]1CCC[C@@H]1Nc1ccc(C(F)(F)F)cn1)c1ccccc1-c1ncccn1 1772654380 YJFUIESOIKYXRM-ROUUACIJSA-N 427.430 4.320 0 1 IIAF COc1c(Cc2cccc(C)c2C)c(N)c(=O)n2c1SC[C@@H]2C(=O)Nc1ccc(C)cc1 1857599088 KVXYFRSXGNHMSL-HXUWFJFHSA-N 449.576 4.241 0 1 IIAF CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C 2356502156 ZCYDQSUQFINRLP-YADHBBJMSA-N 428.481 4.472 0 1 IIAF C[C@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)[C@@H](O)C[C@@]45C[C@]35CC[C@]12C)N(C)C 2356546389 KQPMIGNYSJUHRD-BMZJGCGBSA-N 444.704 4.023 0 1 IIAF O=C(N[C@H]1CN(Cc2ccccc2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 2356848521 PFVOIXGYBIMQIU-IZZNHLLZSA-N 448.538 4.160 0 1 IIAF O=C(Nc1ccc(OCc2ccccn2)nc1)N1CCc2cc(Br)ccc21 578779 WTRSORUMHKYPSF-UHFFFAOYSA-N 425.286 4.413 0 1 IIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)c1 767242 IYYFXVKOOGOLFF-NOZRDPDXSA-N 430.504 4.155 0 1 IIAF O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1CCCN1Cc1ccccc1 13679976 SXKJNRIJMAGHAV-AREMUKBSSA-N 431.624 4.137 0 1 IIAF CC[C@H](C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O 13738179 BPLRTQBUAKRGNY-NSHDSACASA-N 442.320 4.466 0 1 IIAF COc1ccc(-c2nn(-c3cccc(C(F)(F)F)c3)cc2CC(=O)N(C)C)cc1OC 26576483 LDENAVOJWKGJLY-UHFFFAOYSA-N 433.430 4.206 0 1 IIAF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCNC(=O)CCCCC1CCCC1)O2 27425515 DICRZYWLTDTDNL-AREMUKBSSA-N 444.616 4.384 0 1 IIAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCc3ccccc32)c1 43527587 WXAJBOSRCYJPAX-KCZVDYSFSA-N 436.625 4.303 0 1 IIAF biogenic CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1-c1ccc(F)cc1 82141508 WQFOSZZUWKCRIP-UHFFFAOYSA-N 434.515 4.170 0 1 IIAF CCCc1nc2c(NCc3ccc(Cl)cc3)ncnc2n1CCCN1CCCC1=O 82185241 XXHKMVRQYJTSLA-UHFFFAOYSA-N 426.952 4.057 0 1 IIAF COCCn1c(-c2ccc(O)c(OC)c2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21 82187796 YEARTTSTUVJXLV-MRXNPFEDSA-N 433.512 4.070 0 1 IIAF COCc1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1 96274059 QSZXCVNXZODORT-UHFFFAOYSA-N 445.523 4.270 0 1 IIAF COc1cccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3cccc(OC)c3)cc2)c1 100109542 UJEUYGHPIFVLDQ-LNWKWYTESA-N 429.520 4.343 0 1 IIAF CCOC(=O)c1cc2c(oc1=O)-c1c(c(C(=O)OCC)n(Cc3ccc(C)cc3)c1C)CC2 101629442 RBJBAUWMYBJOIZ-UHFFFAOYSA-N 449.503 4.225 0 1 IIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2cccc(F)c2)cc1F 103222031 APOJABIERIMJJU-FQEVSTJZSA-N 444.507 4.346 0 1 IIAF Oc1ccc2c(c1)[C@]13CCN(Cc4ccco4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 103255055 WYUAHZFDMGQDJJ-JCYYIGJDSA-N 438.527 4.132 0 1 IIAF CC(C)[C@@H](CCc1ccc2c(c1)OCCCO2)NC(=O)[C@@H]1CCN(Cc2ccccc2)C1 114099025 UXAKXWYQKQCQIX-DNQXCXABSA-N 436.596 4.443 0 1 IIAF C[C@]12CC[C@@H](S(=O)(=O)O)C[C@H]1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118915227 ZHIWICDXDMTIEM-YCACTJBTSA-N 434.598 4.073 0 1 IIAF world Cc1cccc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)n1 137303707 AZJXRTUXACPMAY-QFIPXVFZSA-N 447.535 4.087 0 1 IIAF CC(=O)Oc1ccc(-c2nonc2N(C)C(=O)N(C)c2ccc(C(F)(F)F)cc2)cc1 169320949 QVUIGSWTVGSARY-UHFFFAOYSA-N 434.374 4.373 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21 169707640 OBIPEYBSOQNLDE-UHFFFAOYSA-N 433.899 4.473 0 1 IIAF Cc1cnc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)cn1 206190391 AROFQHZDZRJPIC-UHFFFAOYSA-N 429.398 4.385 0 1 IIAF Cc1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc4ccccc4n3)nn(C)c2=O)c(C)n1 218513061 AYNYYOJTOMIPBM-RTWAWAEBSA-N 441.535 4.135 0 1 IIAF O=C(O)c1ccccc1/C=C\c1nc2c(I)cnc(Cl)c2[nH]1 586879726 MYNOPVWHUQSNFG-WAYWQWQTSA-N 425.613 4.085 0 1 IIAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587194896 ZFVJBSIONVZTEH-SNVBAGLBSA-N 437.413 4.130 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCC(O)CC3)s2)N1 587848414 OHPRAONJJALYDZ-NSPYISDASA-N 425.367 4.234 0 1 IIAF COc1cc2c(cc1OC)[C@@H](c1cc(Br)cc3c1OCOC3)N(C)[C@@H](C)C2 962625058 MCWVOTWBLWIHJT-YUNKPMOVSA-N 434.330 4.299 0 1 IIAF CCOC(=O)c1cccc([C@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962896150 KMPQYKOOWWRDTK-NVQXNPDNSA-N 433.479 4.088 0 1 IIAF O=C(CSC[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cc(F)ccc21)c1ccccc1 962917386 GHVAOKYCOQRRIT-WIOPSUGQSA-N 435.520 4.284 0 1 IIAF Cc1cccc2[nH]cc([C@]3(C(F)(F)F)N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)c12 963218989 CGHVOADVGZAGTC-DENIHFKCSA-N 425.410 4.429 0 1 IIAF COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2ccc3nc(C)sc3c2)C(C)C)c1 13930206 SNGYHHHNUJGNAQ-HXUWFJFHSA-N 427.526 4.015 0 3 IIAF O=S1(=O)NCc2ccccc2N1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 28390627 HBVGJIDEXACOHV-UHFFFAOYSA-N 433.577 4.173 0 1 IIAF C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O 28878926 NBJXNQDEJKHFKG-INVKCHFXSA-N 430.339 4.028 0 1 IIAF Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)c(F)ccc2n1 28887242 PKJLFLQAZPNLIQ-UHFFFAOYSA-N 449.526 4.347 0 1 IIAF CCCCn1c(=O)c2cc(F)cnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051187 HHWOGTSOLUKYML-UHFFFAOYSA-N 443.486 4.033 0 1 IIAF Nc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 45255401 KJAGTNQZIYPSQP-UHFFFAOYSA-N 432.885 4.142 0 1 IIAF CCCC[C@@H](CC)C(=O)N1CCN([C@H](C)c2nc3ccc(Cl)cc3c(=O)n2C)CC1 45321540 GGOJTAPOSUXQOC-IAGOWNOFSA-N 432.996 4.009 0 1 IIAF CC[C@H](C)Nc1ncc(C(=O)N2CCC(C)CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144506 ALTREYPHNXDJAT-INIZCTEOSA-N 442.560 4.252 0 1 IIAF COCCCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccccc1F 82150964 NHNXCNCSUAVTCK-UHFFFAOYSA-N 442.922 4.357 0 1 IIAF CC(=O)NCCNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccc(-c3ccccc3)cc2)n1 82153625 XDSMHWDRIDYILX-UHFFFAOYSA-N 445.567 4.087 0 1 IIAF Oc1cccc(-c2nc3c(NCc4ccccc4)ncnc3n2CCN2CCCCC2)c1 82178260 WTUBHBGKODNTNI-UHFFFAOYSA-N 428.540 4.297 0 1 IIAF O=C1N(Cc2noc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173074 HLFQPSGVVPNMFX-UHFFFAOYSA-N 427.508 4.180 0 1 IIAF Cc1cccc(NC(=O)COc2cc(O)c3c(=O)cc(-c4cc(F)ccc4F)oc3c2)n1 96273541 IJQMRHBSIUVLAT-UHFFFAOYSA-N 438.386 4.165 0 1 IIAF Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)CC2)nc1N(C)C 101297033 FKYPUBARQZUEOV-RZDIXWSQSA-N 435.494 4.271 0 1 IIAF CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(O)cc([C@@H]3CCC[C@H]3C)n2)c1O 299837371 OJYVDVJJTVJQMP-VXGBXAGGSA-N 425.938 4.371 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c(Cc3csc(NC(=O)c4cccs4)n3)nc2c1 587020137 YCWDTSNOSZINET-UHFFFAOYSA-N 432.914 4.364 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(F)nc(N4CCCC4)c3)nc2c1 587177772 ZBHYTPITVKVCDM-UHFFFAOYSA-N 433.281 4.303 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(CCC(=O)O)=COc2ccc(Br)cc21 587371129 IDEGTNZDBUUNGM-OAQYLSRUSA-N 444.281 4.342 0 1 IIAF CCOC(=O)c1csc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587373844 JKGUAGGXRQZNPE-AVRDEDQJSA-N 427.453 4.439 0 1 IIAF O=C(O)c1cc([C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587570388 KMQVXBXHQUHTCO-OFVILXPXSA-N 445.402 4.463 0 1 IIAF NC(=O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1 587578173 MPYMMOSSYCVWMQ-XUZZJYLKSA-N 427.412 4.454 0 1 IIAF Cc1cc(C)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1cncn1 587582348 OMHCYIPGUVPMCY-DHLKQENFSA-N 427.460 4.352 0 1 IIAF COc1ccc(CN2CC[C@@]3(CC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587766667 HFIWTEQNYVQYPQ-FPTDNZKUSA-N 447.348 4.149 0 1 IIAF CCOC(=O)C[C@]1(c2sc(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587857137 ZWENZUPGZIRDEX-OVWNDWIMSA-N 441.366 4.393 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CCc2nnc(C3CC3)n2C1 587866086 FDZDJYVLVAYYKP-OAHLLOKOSA-N 445.445 4.339 0 1 IIAF Cc1ccncc1[C@@]1(c2cccc(F)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962656184 ABBYPKAUIIUMAE-KAYWLYCHSA-N 441.506 4.468 0 1 IIAF COc1nc(C(=O)[C@@H]2C[C@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(F)c2ccccc12 1772573059 FQVKCACGQRZUTQ-IAGOWNOFSA-N 435.455 4.229 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 1857574382 WCOULMXGZBFAGC-DXIQSLLYSA-N 444.399 4.135 0 1 IIAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C(C)(C)C)[C@H]2c2ccc(F)cc2)c1 1857613895 MLUAFFWDAMQMEX-RTWAWAEBSA-N 434.515 4.277 0 1 IIAF CC=C(C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)C=C(C)C 2356520905 CRQDVOOXGMAUAP-FCHUYYIVSA-N 426.465 4.393 0 1 IIAF CC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@]5(OC(C)=O)C[C@@]4(CO5)[C@H]3CC[C@]12C 2356762705 ODKKQQNHCONUGL-HJQKIHPXSA-N 432.557 4.046 0 1 IIAF CN1N=C(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2c(F)cccc2Cl)CCC1=O 12593179 OWQTUKBVECSRCH-JOCHJYFZSA-N 438.890 4.043 0 3 IIAF C[C@H]1[C@@H](NS(=O)(=O)c2cc(Cl)cc(Cl)c2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206042504 DSBZUCRBMHVPJN-VYVMZURQSA-N 445.412 4.232 0 3 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1 769770 GFCWCKLOBCLZLF-UPVQGACJSA-N 437.584 4.103 0 1 IIAF COCc1c(C(=O)N2CCC[C@H](C)C2)cnn1-c1nccc(-c2cc(C)sc2C)n1 12077934 HCYSHJVZRNFZGA-AWEZNQCLSA-N 425.558 4.026 0 1 IIAF CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc12 13607570 IXFPVXLFUOYTCF-KRWDZBQOSA-N 448.386 4.368 0 1 IIAF COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NNC(=S)Nc2ccccc2)cc1 14839970 VMSMHPLOBZFMPV-UHFFFAOYSA-N 443.532 4.179 0 1 IIAF CN(C)c1ccc(-c2cn3cc(Br)cc(I)c3n2)cc1 28710743 VZUUQWOPUFOXLS-UHFFFAOYSA-N 442.098 4.434 0 1 IIAF CCCc1ccccc1OC[C@H](O)COc1cc2oc(C(=O)O)cc(=O)c2cc1CCC 39213249 UYJPUBBNXVJIGE-SFHVURJKSA-N 440.492 4.215 0 1 IIAF CC(=O)Cc1cc(O)cc2oc(C[C@@]3(C)Cc4nc(C)cc5cc(O)cc(c45)O3)cc(=O)c12 49018978 HZJJDGVISZWXLO-SANMLTNESA-N 445.471 4.129 0 1 IIAF biogenic O=C1CCCN1CCCn1c(-c2ccsc2)nc2c(NCc3cccs3)ncnc21 82190326 FWOUXIPAPGREEG-UHFFFAOYSA-N 438.582 4.241 0 1 IIAF CNc1nc(NCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c2ccccc2n1 84619245 SCBYTKSKCHKPAG-UHFFFAOYSA-N 437.500 4.224 0 1 IIAF O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1 114189730 JOVKNGHOJJZEJZ-IZAXUBKRSA-N 437.521 4.403 0 1 IIAF O=C(O)C[C@H]1CCN(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCC3)n2)C1 117662909 IATOFNQDDSCHSO-MRXNPFEDSA-N 431.602 4.480 0 1 IIAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)c2O 166777878 DMODUYADUPFPEH-QQRPKDOUSA-N 448.600 4.270 0 1 IIAF c1cncc(-c2cc3c(-c4cccc(N5CCC(C6CCNCC6)CC5)n4)n[nH]c3cn2)c1 205257270 ICFCWPWIGWNFII-UHFFFAOYSA-N 439.567 4.298 0 1 IIAF COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)cc1-c1ccc(F)c(F)c1 261091687 DPULHRWNHUCEEF-FQEVSTJZSA-N 426.419 4.290 0 1 IIAF COc1cc2nc(Sc3sc(N)nc3C)n(-c3ccc(C)cc3)c(=O)c2cc1OC 299833990 SNEPVMAAVXGRIE-UHFFFAOYSA-N 440.550 4.210 0 1 IIAF COc1ccc2cc([C@@H](C)c3nc4s/c(=C\c5sccc5C)c(=O)n4n3)ccc2c1 299867310 QDGLVKCJNVHFCT-FAPYRAKZSA-N 433.558 4.382 0 1 IIAF Cc1cc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586880915 QYTWZCXOSUWSND-UHFFFAOYSA-N 435.505 4.154 0 1 IIAF COc1ccc(S(=O)(=O)Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1 586919968 BBJRYZZLSZLWEM-UHFFFAOYSA-N 449.248 4.327 0 1 IIAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cnc3ccccc3c2[nH]1 586945792 LSSRJHLYNUEACD-UHFFFAOYSA-N 426.548 4.380 0 1 IIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc4cn[nH]c4cc3[nH]2)ccc1Cl 586964240 ZWWWDIJASOVRRY-UHFFFAOYSA-N 437.916 4.224 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587111321 AGWCFMUOYQWFKB-KRWDZBQOSA-N 427.329 4.303 0 1 IIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(C(=O)OC)cc4[nH]3)cc2)cc1F 587147080 DWILQFFEOJTBTB-UHFFFAOYSA-N 431.467 4.496 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cccnc1N1CCC(C(=O)OCC)CC1)CC2=O 587475151 MPHMRAWXHWXRBV-QFIPXVFZSA-N 438.524 4.226 0 1 IIAF Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587511850 SNWOVXUYNRVTRN-MHZLTWQESA-N 439.467 4.299 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)Oc3ccc(Cl)cc32)N1 587693828 FMRDWKYEELFRHH-AYLIAGHASA-N 438.680 4.380 0 1 IIAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC(C)=O 587810081 WGLORSSANZFYLH-APBUJDDRSA-N 438.293 4.154 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 587861945 YJKRWKBHSMJXQU-CYBMUJFWSA-N 447.388 4.410 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](Cc2ccccc2Br)(c2ccoc2)N1 962903240 WUJWRFAYEFUHQC-RXVVDRJESA-N 430.273 4.266 0 1 IIAF COc1ccc2c(c1Br)[C@]1(CC2)NCCc2cc3cccc(OC)c3nc21 963054273 IBNAGIZJKDZZOM-QFIPXVFZSA-N 425.326 4.350 0 1 IIAF COc1cccc([C@]2(c3ccc(C)nc3)NCCc3cnc4c(OC)cccc4c32)c1OC 963058416 OGZMZIOBTCDGOV-MHZLTWQESA-N 441.531 4.402 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccc(S(=O)(=O)Cc2ccccc2)cc1 963613590 UZZREMFDMMZFEO-CRICUBBOSA-N 437.561 4.301 0 1 IIAF CC1=C[C@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356329957 DFVXRBZYJKXKMM-BDTNDASRSA-N 431.540 4.354 0 1 IIAF O=C(c1cnccn1)N(CCO)[C@@H](c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1 206063007 PJJVOULDNZGKQW-VWLOTQADSA-N 449.514 4.244 0 3 IIAF CCCc1c(OCc2ccc(-c3nnn[nH]3)c(Br)c2)ccc(C(C)=O)c1O 27881809 JHQVWCYRBSTVPI-UHFFFAOYSA-N 431.290 4.069 0 1 IIAF CCc1ncnc2cc(OC)c(OC[C@H](O)CNC(C)(C)Cc3cc4ccccc4[nH]3)cc12 28331278 BTCFOUOTRLPAFV-LJQANCHMSA-N 448.567 4.033 0 1 IIAF CCn1c2ccncc2c2cc(S(=O)(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc21 40936400 YIEVRCSEYNQJTR-UHFFFAOYSA-N 441.509 4.036 0 1 IIAF Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)c(Cl)c2)nc1C(N)=O 68247809 JBPKLRDXEWMGAS-UHFFFAOYSA-N 430.291 4.460 0 1 IIAF C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1 82141855 IHZSOTKHMWMGOC-CRAIPNDOSA-N 434.496 4.386 0 1 IIAF O=C(O)c1c(-c2cn[nH]n2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12 84652707 DRTGIFGVIWTJLQ-UHFFFAOYSA-N 442.500 4.466 0 1 IIAF CCCS(=O)(=O)NCc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 117334114 UMANCELBLRAPLB-QFIPXVFZSA-N 433.017 4.478 0 1 IIAF C[C@@H]1C[C@@H](c2c(F)cccc2OCCO)N(Cc2ccc(OC(F)(F)F)cc2)C1=O 167125731 URRXRLRRPFREAS-DYVFJYSZSA-N 427.394 4.205 0 1 IIAF O=C(CCC(=O)c1ccccc1)Nc1cccc(CCc2n[nH]c(=O)c3c2CCCC3)c1 168552101 ONNBYPFKQOGQNI-UHFFFAOYSA-N 429.520 4.036 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3C)C2)cc1 169709833 IUVKIGVXELNLDW-NBHGPNQESA-N 445.510 4.279 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)n1 205145545 PEEWKHRIJDGILX-SWLSCSKDSA-N 428.880 4.334 0 1 IIAF CC(C)(O)CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2 238756425 XXBURCMWXSSFAJ-FQEVSTJZSA-N 440.492 4.398 0 1 IIAF COc1cc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2cc1C 586944579 NKZMGUKKVVVURU-UHFFFAOYSA-N 449.532 4.228 0 1 IIAF CCCOc1cc2nc(C3CCN(S(=O)(=O)CCC)CC3)[nH]c2cc1Br 586953147 PHGIHOROHSMFNL-UHFFFAOYSA-N 444.395 4.033 0 1 IIAF O=C(O)CCN1N=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587334416 FBPGOCNUNFJSQB-UKILVPOCSA-N 446.434 4.066 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2ncc(Br)nc12 587545434 MHHFUZPUTHPCCE-BEFAXECRSA-N 438.237 4.129 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3scnc3C)c(=O)c3ccccc23)cc1OCC 587670029 HRBSKKZGRMWTSF-UHFFFAOYSA-N 435.505 4.314 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587772603 IDLYWNCMEZKDDG-NGZUTKODSA-N 439.369 4.451 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587773560 ZPUJIZQYXVXWGC-CGUITVNBSA-N 425.342 4.490 0 1 IIAF CCOC(=O)[C@]1(c2c(O)[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587808333 YIOBKAFHYULWEF-MQJDWESPSA-N 447.304 4.116 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2ccc(O[C@H]3CCCCO3)cc2)N1 962646166 WSVSJKFQFJBVKD-QRFRQXIXSA-N 437.414 4.179 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1ccc(F)nc1F)N2C(=O)OC(C)(C)C 962702172 DWIHYNMWMPFHJU-FDDCHVKYSA-N 448.441 4.240 0 1 IIAF COc1cc2c(cc1OC)[C@@H](c1ccc(C(C)=O)s1)N(C(=O)c1ccccc1N)CC2 963154692 DFKJCVZPWVQKQZ-QHCPKHFHSA-N 436.533 4.338 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4207619 DNFWKVLSZJDTDC-FBPBVXOASA-N 442.943 4.250 0 1 IIAF OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3Cl)CC2)CC1 22926623 ZFBNYTWVJDQKTP-UHFFFAOYSA-N 428.960 4.017 0 1 IIAF O=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCCc1c[nH]c2ccccc12 27189403 CCEDGPLTQRLYHE-SJTCKAEWSA-N 436.511 4.435 0 1 IIAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccc(F)c(F)c2CS3)cc1 28520741 UPDQJDZWEZUTMH-UHFFFAOYSA-N 447.410 4.089 0 1 IIAF Cc1cc(NC(=O)[C@@H]2CCOC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1 29042622 NUEXZINQCYNFAO-GOSISDBHSA-N 425.916 4.447 0 1 IIAF CN1CC[C@@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 40934890 ISEUXOPGKHVZKT-AZUAARDMSA-N 448.394 4.081 0 1 IIAF Cc1cc(C)cc(Oc2c(Cn3cncc3C)c(C)[nH]c(=O)c2I)c1 45254916 FFOLYRMRNGPYSP-UHFFFAOYSA-N 449.292 4.250 0 1 IIAF COc1ccccc1N1CCN(C[C@H](F)CCNC(=O)c2cc3ccccc3s2)CC1 71317178 DSOWHOSHPUSGFM-LJQANCHMSA-N 441.572 4.190 0 1 IIAF O=C1CCCN1CCCn1c(-c2ccsc2)nc2c(NCc3ccccc3)ncnc21 82178439 MRKWNPWOZHUADR-UHFFFAOYSA-N 432.553 4.179 0 1 IIAF COc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3nncc-3c2O)cc1 103538161 NTGZCLFQLZEZMB-UHFFFAOYSA-N 426.885 4.110 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H]4CCCN4C)cc3)oc2c1 168353196 ZFODABIEADHWSC-APWZRJJASA-N 432.524 4.218 0 1 IIAF O=C(OCCCF)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C\I)c1)N2 169369799 CYHDCZGFQGQXJH-UGMPDESJSA-N 443.300 4.219 0 1 IIAF COc1cccc2cc(C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)oc12 169703175 CGSRGTYHERKVAK-UHFFFAOYSA-N 433.464 4.182 0 1 IIAF CC(C)Cn1c(O)cn(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)c1=O 169729169 BFFNBBUNVROXNV-UHFFFAOYSA-N 438.547 4.247 0 1 IIAF Cc1cc(C(=O)N2CCC3(CC2)CCN(C(=O)OCC(C)(C)C)[C@H]3C)cc2cn[nH]c12 263621349 ZOGULHIZBGRKQX-KRWDZBQOSA-N 426.561 4.371 0 1 IIAF in-vitro CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587043960 WCEPTUCJDLFVJT-MRVPVSSYSA-N 448.184 4.103 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(C)(C)C 587204967 MRGSFMGYUWVLBS-AWEZNQCLSA-N 449.495 4.338 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1ccccc1NS(=O)(=O)c1ccc(C)cc1)[C@@H](C2)C3=O 587448466 JIUVJNQNOUJTIW-CPJSRVTESA-N 449.528 4.467 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1ccc(OC)c(CSc4ncccn4)c1)[C@@H](C2)C3=O 587449088 AQPFPIDEOJUMMA-MHECFPHRSA-N 434.517 4.449 0 1 IIAF Cc1ccc(-n2nnc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587580127 HJFGBNCVJVCTIF-BWKNWUBXSA-N 427.460 4.467 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(Br)cccc12 587687710 ZYKKAMOOPDYHCR-QPFGOUBPSA-N 440.110 4.081 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cnn2c1N[C@@H](C)C[C@H]2C(F)(F)F 587870661 FZHJDDSPQIPFLN-ZBEGNZNMSA-N 437.397 4.280 0 1 IIAF CN1CCN(c2ccc(NC(=O)c3c(Nc4cccc(Cl)c4)ccnc3O)cc2)CC1 653718768 ALCAVIPBOMZBAS-UHFFFAOYSA-N 437.931 4.188 0 1 IIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2ccccc2)(c2cccc(Br)c2)N1 962904940 XVCUDLSAZPWXFF-RBBKRZOGSA-N 426.285 4.479 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@H](c3cc(C(F)(F)F)cnc3NC(=O)C(C)(C)C)c3cccc1c32 963025945 PGWFLSPQESNGQM-BLVKFPJESA-N 446.473 4.228 0 1 IIAF CCOC(=O)c1ccc([C@@]2(C3CCCCC3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963475057 ZRFCZVIJOSZZBH-HFZDXXHNSA-N 437.536 4.300 0 1 IIAF CC[C@@]1(C2CC2)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795532 IIAWWJOZVGBMBF-AREMUKBSSA-N 432.520 4.468 0 1 IIAF CCCNc1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1 1772616214 CUOFKIGBASRVOS-UHFFFAOYSA-N 446.964 4.347 0 1 IIAF COc1cc2c(cc1O)C(=O)[C@H](Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2 1857635737 CZZJEWJXUQCNIT-LJQANCHMSA-O 436.915 4.190 0 1 IIAF CCCOCCc1ccc([C@@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1 1857761874 JAKUBFAAQVZZJD-JOCHJYFZSA-N 432.549 4.458 0 1 IIAF COc1cc(O)c([C@@H](CCN2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661478 ZLDAQCXGVCKEJL-IBGZPJMESA-N 445.556 4.443 0 3 IIAF CC(=O)c1ccc(-c2cnc3c(NC=O)cc(-c4cccc(C(=O)N(C)C)c4)cn23)cc1 61895819 DLPZZBOXRGQYPO-UHFFFAOYSA-N 426.476 4.141 0 3 IIAF COc1ccc(CC(=O)N[C@@H]2c3cc(OC)c(OC)cc3C[C@H]2OCc2ccccc2)cc1 61959094 OIMDKCGYBGLVMB-XNMGPUDCSA-N 447.531 4.254 0 3 IIAF CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)OCc3ccc(OC)cc3)cc21 169309923 ICVWHQAAZOSNRY-WJOKGBTCSA-N 435.501 4.199 0 3 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4055395 PKSYAEXNUYCFEE-XZYOPWHXSA-N 442.943 4.250 0 1 IIAF C[C@@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1ccc3nsnc3c1)CCO2 11910234 URAFYWHPTQPGQK-RUZDIDTESA-N 447.560 4.372 0 1 IIAF CN(C(=O)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1)C1CCOCC1 13684488 JFEVDWTYRZEZLZ-UHFFFAOYSA-N 439.519 4.452 0 1 IIAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@@H](C)C2 15270576 FQRABLUDNBDAFZ-QLMNROTDSA-N 444.480 4.246 0 1 IIAF biogenic C[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H]1CCc2ccccc2C1 38347085 MLYQDOZQEYXGTC-NTKDMRAZSA-N 428.532 4.058 0 1 IIAF CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1 45288634 ZRFQRPBTRKJNBA-UHFFFAOYSA-N 437.463 4.088 0 1 IIAF NC1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5c(Cl)cccc45)c3c2)CC1 45364609 LTWJNOFKAYZXFU-UHFFFAOYSA-N 440.956 4.130 0 1 IIAF NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3ccc(N)nc3)ccc12 72125187 GOEHQYOOVNZIEI-LJQANCHMSA-N 440.429 4.212 0 1 IIAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)C(C)C)cc1OC 72181240 YTQXBXMFEBDFCP-UHFFFAOYSA-N 431.554 4.487 0 1 IIAF O=C(O)[C@@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 82069405 IDYLIWPWVOXMTL-SECBINFHSA-N 436.308 4.316 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4c5c(c6ccccc64)CCC5)ccc31)[C@H]1CC[C@H](C2)N1 100633013 DQXHAHAYSRQIFH-FOIQADDNSA-N 431.561 4.208 0 1 IIAF Cc1cc(CN2CCCCC2)ccc1C(=O)Cn1ccc(OCc2ccc(F)cn2)cc1=O 169711390 LPHYBPJDEGAQGE-UHFFFAOYSA-N 449.526 4.139 0 1 IIAF c1cncc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)c1 223666987 ZCYSZEXXJOBVJO-UHFFFAOYSA-N 442.592 4.349 0 1 IIAF O/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCC(F)(F)CC3)cc12 224082799 MYPZWCPHVXNILC-ZXVVBBHZSA-N 440.450 4.147 0 1 IIAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)Oc1ccccc1)[C@H](c1ccc(I)cc1)C2 253794965 YGQAUDOSACJSSX-LEAZDLGRSA-N 447.316 4.463 0 1 IIAF Cc1cc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2cc1F 586978306 NVEZSWGWCKWNHX-LBPRGKRZSA-N 443.114 4.484 0 1 IIAF COc1cc2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c2cc1OC 587064355 QWKVOPRIVPSQSY-UHFFFAOYSA-N 425.872 4.141 0 1 IIAF CN(C)CCOc1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1 587184187 POGMRRWYZNHABO-RMKNXTFCSA-N 433.293 4.278 0 1 IIAF Cn1c(C(F)(F)C(=O)O)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331331 QDAYVEMOVSZLPR-DENIHFKCSA-N 445.393 4.321 0 1 IIAF CCOC(=O)C[C@]1(c2cccc(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417094 ILIHIMIDPLOSFY-IIBYNOLFSA-N 431.282 4.054 0 1 IIAF C[C@@]1(c2ccc(N3CCC(O)CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581983 KAFHIPWBCKPPNX-BVAGGSTKSA-N 431.488 4.230 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(C(=O)O)Oc3ccc(Cl)cc32)N1 587698231 NFMNAGFROMPXHN-HOGDKLEQSA-N 438.680 4.380 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(C2CCCCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587800250 WHJZDAXKEZQVKZ-ASSNKEHSSA-N 440.353 4.420 0 1 IIAF CC1=Nc2nnnn2[C@@H](c2ccc(Br)cc2)/C1=C(\O)OCc1ccccc1 618007208 WCDKHEXOHIPIDQ-HVESIFNPSA-N 426.274 4.117 0 1 IIAF CCN1C=C(C(=O)O)[C@@]2(c3cc(F)ccc31)c1ccsc1CCN2Cc1cccn1C 962394339 AATBVDCWFUTEPW-DEOSSOPVSA-N 437.540 4.336 0 1 IIAF CCOC(=O)c1cccc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963170547 BCBALABJHNFKIL-IRXDYDNUSA-N 427.806 4.224 0 1 IIAF CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc(N)c(Cl)c2)c1F 1772585826 ZZBNFNAKEHKZDD-MGPLVRAMSA-N 426.319 4.250 0 1 IIAF C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccc(F)cc1)c1ccc(C(=O)O)cc1 1857545387 JDFFKDWEDYDDOG-INIZCTEOSA-N 444.466 4.322 0 1 IIAF CCOC(=O)C1=C(C)N(S(=O)(=O)c2ccc(C)cc2)C(SC)=N[C@@H]1c1ccccc1 1857585685 WCWMXNVTIKENDN-HXUWFJFHSA-N 444.578 4.297 0 1 IIAF O=C(O)C[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@H]1Cc1nc2cnccc2[nH]1 2356539492 QCNPHVQTVFHFCS-HZPDHXFCSA-N 432.446 4.132 0 1 IIAF CC1=C[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C 2356720098 PYGFBTSCVYWQCJ-XXFYTVMYSA-N 449.591 4.131 0 1 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@H]2C(=O)NCCOc2ccccc2)cc1 4045341 VTETWVXWTRGBRL-GMAHTHKFSA-N 435.549 4.101 0 1 IIAF CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)[C@@H](C)n2nc(C)cc2C)C3)c1 12130814 SFWLVBAKJKYQFX-DYESRHJHSA-N 449.526 4.498 0 1 IIAF CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21 13642807 UNZURLUTJYDEEK-UHFFFAOYSA-N 441.916 4.178 0 1 IIAF O=C(Cc1ccccc1)NCCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1 13800391 DBQULVOZIKDPMG-UHFFFAOYSA-N 438.518 4.409 0 1 IIAF CCCCOc1cc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)ccc1OC 45245860 YGOMBZILOXVUMF-SANMLTNESA-N 444.535 4.176 0 1 IIAF CCN1CCC[C@H](N2CC[C@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1 73224498 IQJWKDBLIXZGGV-KDYSTLNUSA-N 446.570 4.395 0 1 IIAF CSCC[C@H](Nc1nc(-c2cc3ccccc3o2)cs1)C(=O)NC[C@@H]1CCCO1 82194052 ZWWNAZAOLASZCH-HOTGVXAUSA-N 431.583 4.385 0 1 IIAF CCc1cnc(-c2cnc(N3CCCC3)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82219794 CAPBZSUKUWDWRK-UHFFFAOYSA-N 426.542 4.456 0 1 IIAF Cc1ccccc1CNc1ncnc2c1nc(CC(C)(C)C)n2CCCN1CCCC1=O 82221790 KIWCQAVFTHQGLC-UHFFFAOYSA-N 434.588 4.348 0 1 IIAF O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCC1 95894172 KASHRDFLOYCCQB-FDFHNCONSA-N 439.943 4.238 0 1 IIAF CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1 101444549 KXXRJPLVGJYKNI-GASCZTMLSA-N 437.656 4.368 0 1 IIAF C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@@H]1c1cccnc1 103191569 PFDPPQZOUVJMBV-HUTHGQBESA-N 446.743 4.115 0 1 IIAF Cc1c(-c2ccc(=O)n(Cc3ccc(F)cc3F)c2)c2cc(F)ccc2n1CC(=O)O 117015167 QXICVNVPMQVGEH-UHFFFAOYSA-N 426.394 4.329 0 1 IIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@H](C)c3cccs3)cc2[nH]1 137582609 AUTQKFNVILZQFN-JCQPUDPBSA-N 448.504 4.213 0 1 IIAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2cccnc2)CCCN(C)C1 141176150 PZIFHCXHABMWST-FQEVSTJZSA-N 439.503 4.182 0 1 IIAF C[C@H](O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)cc1 169311748 ZTBLTOAOJZBTPZ-HNNXBMFYSA-N 444.940 4.471 0 1 IIAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncn2-c2ccccc2)[C@@H]1CO 218359541 RDAVMUBQMLODDD-KRWDZBQOSA-N 435.833 4.276 0 1 IIAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC/C=C\I)[C@H](c1ccc(Cl)cc1)C2 261096351 FKTFVZQHVASJNO-UVKRIBCRSA-N 445.728 4.398 0 1 IIAF CN(CCCc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@@H](N)CC2)S(=O)(=O)CC1CC1 473200927 LBXZITBRCBESHX-RPBOFIJWSA-N 444.616 4.030 0 1 IIAF CC(C)(C)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2n1 586951145 IZDIEVJGHIQTAG-UHFFFAOYSA-N 449.374 4.126 0 1 IIAF Cc1ccc2c3c(c4c(nc13)-c1cc(S(C)(=O)=O)c(O)nc1CC4)-c1ccccc1C2=O 587102028 LFNSGMJOFOFNCP-UHFFFAOYSA-N 442.496 4.024 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1sc(N4CCOCC4)nc1-c1ccccc1)[C@@H](C2)C3=O 587450904 LWCAWBQIWRYJQZ-JTSKRJEESA-N 434.517 4.144 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(C)(C)N2C(=O)c3ccccc3C2=O)N1 587759219 FFOIXCNCMKRDEA-VOJFVSQTSA-N 431.305 4.238 0 1 IIAF CC1=C[C@@]2(CC(=O)N1Cc1cccnc1)N[C@H](C)Cc1cc(Br)c(F)cc12 587762676 ZIWOHQLXEXJLEO-ASSNKEHSSA-N 430.321 4.049 0 1 IIAF COC(=O)c1cc(C=O)n2c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cccc12 587765643 CRKKXFQMMZMMSW-YBTHPKLGSA-N 445.288 4.064 0 1 IIAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587774502 OEYQPIYFFYHPMF-PEBXRYMYSA-N 449.364 4.053 0 1 IIAF Cc1ccc([C@@]2(CC(=O)CCCO)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587826000 JDUJAOZUVIVVPH-IVZQSRNASA-N 434.349 4.406 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)([C@H]2C(=O)[C@@]3(C)CC[C@H]2C3(C)C)N1 587828781 PQVOIAFZDMAWJU-JILYMLMBSA-N 438.337 4.044 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(C3CCC(OC[C@H](C)OC)CC3)nc2c1 587952399 QEVARSZVFQSLCM-DCBWTQNWSA-N 425.323 4.190 0 1 IIAF O=C(Cn1cccc(NCc2ccccc2)c1=O)NCCc1ccc(Cl)c(Cl)c1 653710269 LIHZKVCNJGYGDW-UHFFFAOYSA-N 430.335 4.126 0 1 IIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12NCCc1cc(-c3ccccc3)ccc12 962665034 LCQZVVWJXMPTRH-XTEPFMGCSA-N 426.560 4.390 0 1 IIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12N[C@@H](CC)Cc1c2[nH]c2ccccc12 962958030 ZXWKYQPMMRUXTI-XAJLNHFYSA-N 431.580 4.373 0 1 IIAF C[C@@]1(Cn2nc(C(F)(F)F)cc2C2CC2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964116 JIKBCVLSJGRMNJ-SGTLLEGYSA-N 449.807 4.225 0 1 IIAF Cc1ccc([C@@]2(c3ccc4nc(O)oc4c3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963032755 SPBBVOLCKGYGEZ-QMTYFTJSSA-N 425.488 4.187 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C4CC4)cn3)c2)c2cncc(F)c21 1772585810 XQPIKBHCGZSTPD-UHFFFAOYSA-N 446.486 4.095 0 1 IIAF COc1cc([C@H]2Oc3c(OC)cc(CCCOC(=O)CC(C)C)cc3[C@@H]2CO)ccc1O 2356599283 SNXURUZEBBREMM-YADARESESA-N 444.524 4.141 0 1 IIAF CC(=O)N1CCN([C@H](C(=O)Nc2c(C)cccc2C)c2ccccc2OC(F)(F)F)CC1 199245635 LXOXJZMDBKOMHQ-NRFANRHFSA-N 449.473 4.046 0 3 IIAF O=S(=O)(c1ccc2ccccc2c1)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 205210498 HGXJKIGQVRDZLE-QFBILLFUSA-N 430.888 4.056 0 3 IIAF O=C(NCc1cccnc1)c1cc([C@@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)on1 205234608 VHKFEOWXVUEBSS-JOCHJYFZSA-N 440.503 4.173 0 3 IIAF 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KDPPOEWKKZFUGO-NCWHJWFISA-N 442.552 4.074 0 1 IIAF COc1cccc(-c2nc(C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl)ccc2OC)c1 261165414 RUNAHEGLQYEOPK-IBGZPJMESA-N 440.883 4.365 0 1 IIAF CC[C@]1(C)C[C@@H]1c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586893463 XZMOBNGIGMBJII-QFQXNSOFSA-N 431.584 4.466 0 1 IIAF COc1cc2nc(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)[nH]c2cc1OC 586931505 VNNDDERJAPAZOK-UHFFFAOYSA-N 437.521 4.381 0 1 IIAF CCOC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1 586945297 FUWUAJKEBWLQBZ-UHFFFAOYSA-N 447.563 4.008 0 1 IIAF Cc1cnc(Cl)c2[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc12 587107823 MGFJAVMBMCUUIK-LBPRGKRZSA-N 444.866 4.464 0 1 IIAF O=C(COc1ccccc1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3)Nc1ccccc1F 587154836 SJLMHKGOSCDULZ-UHFFFAOYSA-N 430.439 4.271 0 1 IIAF COC(=O)[C@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C[C@H]1C(=O)OCc1ccccc1 587527871 ZBUQGPXVUNWRHQ-XXAUWVGASA-N 448.515 4.212 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCNc1nc(Br)ccc12 587544880 LEEJEUNZRRKBGO-DYESRHJHSA-N 439.265 4.222 0 1 IIAF COC(=O)COc1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C 587592869 IAFDFTMWVGGXHM-BWKNWUBXSA-N 434.444 4.264 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cn2cc(C(F)(F)F)ccc2=O)N1 587723236 WAGQKKXYFGXTFY-BMLIUANNSA-N 433.243 4.218 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3c2cnn3-c2ccccn2)N1 587759800 MYCNBPHULQHRPK-YEJXKQKISA-N 427.321 4.283 0 1 IIAF COC(=O)c1cc(C=O)n2c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cccc12 587765641 CRKKXFQMMZMMSW-GIPWTMENSA-N 445.288 4.064 0 1 IIAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H]5C[C@H]6C=C[C@@H]5C6)[nH]c4c3)cc2)CC1 587966294 CRCLPGDZCGHADZ-MIZPHKNDSA-N 441.579 4.242 0 1 IIAF COc1ccc2c(c1OC)[C@@H](C1(c3cccc(Br)c3)COC1)N(C)[C@H](C)C2 962626747 MZORBPSTRNKBIE-SZNDQCEHSA-N 432.358 4.352 0 1 IIAF O=C(O)CN1C=C[C@@]2(c3cccc(F)c3CCN2[C@@H]2CCSC2)c2cc(F)cc(F)c21 962718073 RJQRAYGDAHUOLI-IQMFZBJNSA-N 446.494 4.129 0 1 IIAF Cc1ccc([C@@]2(c3ccc(C(F)(F)F)cc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cn1 962922099 OXBKJDZQXIPKRA-RBBKRZOGSA-N 430.401 4.439 0 1 IIAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)N[C@@H](CC)Cc4c3[nH]c3ccccc43)cc2c1=O 962965272 ZZTDVHOJNNTPOV-QMTYFTJSSA-N 429.520 4.374 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21c2cc(C)ccc2Oc2nc(C)c(C(=O)O)cc21 963643332 ZSJFBBDWISQMKC-IYJVBRSBSA-N 446.503 4.346 0 1 IIAF Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@H]5CC[C@@H]4C[C@H](N)C5)cn3)n2)s1 1772604598 JWNMLLGCSNILKV-MUJYYYPQSA-N 440.598 4.116 0 1 IIAF COc1ccccc1S(=O)(=O)n1c(CCCC(=O)O)cc2cc(C(F)(F)F)ccc21 1772629012 VUFONJZIUVKUQA-UHFFFAOYSA-N 441.427 4.313 0 1 IIAF COc1c(OC[C@@H]2CC2(F)F)ccc2c1CCN(Cc1ccc([C@H](C)NC(C)=O)cc1)C2 1772639339 KFUXBTLANIHYGS-KKSFZXQISA-N 444.522 4.485 0 1 IIAF CCc1nc(C)cn1Cc1cc(OC)c(=O)c2cn3c(cc1-2)-c1cc2c(cc1CC3)OCO2 1857586986 DJDDVRKILIWAJH-UHFFFAOYSA-N 443.503 4.029 0 1 IIAF O=C(NCCCCN1CCN(c2ccc(O)cc2)CC1)c1ccc(-c2ccsc2)cc1 1857592804 NERCWRWKDLNUBZ-UHFFFAOYSA-N 435.593 4.453 0 1 IIAF CN1CCN([C@@H](CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)Cc2ccccc2)CC1 1857645178 NFENEEDDYWPLSY-XMMPIXPASA-N 440.031 4.127 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12NC[C@H](C)C[C@H]2O 2356595312 BEGKBLQBGOVHNM-YPSOTDPFSA-N 431.661 4.338 0 1 IIAF C[C@@H]1[C@]2(CC[C@@H](C)CO2)O[C@]2(O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O 2356735379 RRWWOGBAGLECDQ-WJOMMTHPSA-N 446.628 4.149 0 1 IIAF O=C(NC1CCCC1)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cc1cccs1 4411554 CRZVIMUDNUKTIP-UTKZUKDTSA-N 432.611 4.160 0 3 IIAF CC(C)[C@H]1Cc2c(sc3nc(S[C@@H](C)C(=O)O)n(Cc4ccccc4)c(=O)c23)CO1 2497397 YPPBZSBVGNQLBD-XJKSGUPXSA-N 444.578 4.169 0 1 IIAF CN(C)Cc1ccccc1-c1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1 13818761 LGGGFIHRYYMBGJ-QHCPKHFHSA-N 436.939 4.494 0 1 IIAF C[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(F)c(Br)cc1F 28820581 NAQDGVQPHWWCBD-JTQLQIEISA-N 429.286 4.118 0 1 IIAF Cc1cc(OCc2ccncc2)nc2sc(C(=O)NCc3cccc(F)c3F)c(N)c12 64721548 WISIHNWJSXFHCG-UHFFFAOYSA-N 440.475 4.369 0 1 IIAF CCCCNC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc(F)cc1 82214891 RYQNCWLFXMKVNS-UHFFFAOYSA-N 438.503 4.442 0 1 IIAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)Cc4ccccc43)c2)nc1 113545779 SNULHIJATIOARQ-UHFFFAOYSA-N 449.514 4.306 0 1 IIAF NC1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)CC1 114764624 SQVDPCVJFZNDQL-UHFFFAOYSA-N 437.632 4.074 0 1 IIAF O=C(Nc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1)N1Cc2ccccc2C1 167175246 JHVNPUWWTFFUKP-UHFFFAOYSA-N 444.510 4.336 0 1 IIAF CCOC(=O)[C@@H]1[C@H](c2cccc(F)c2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169328750 HCZOZPSZXOFSFO-WRALFONMSA-N 432.451 4.346 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cc(OC[C@@H]4CC4(F)F)ncc3C)C2)cc1 169709319 RUYOJCHKNFRHAJ-LRQRDZAKSA-N 445.510 4.279 0 1 IIAF COc1cccc(CN2CCC(CCN3C(=O)c4cc5c(cc4C34CC4)OCO5)CC2)c1 206562837 KYRCDQMDVHNYLF-UHFFFAOYSA-N 434.536 4.171 0 1 IIAF Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(OCc2ccccc2)c1 225936833 OFVALDKDZDUPRW-UHFFFAOYSA-N 427.443 4.047 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3nc(Br)c[nH]c-3n2)C[C@@H]2CCCC[C@H]21 587026883 MRLGMUIPGJJNBF-MJBXVCDLSA-N 446.374 4.203 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc4cc(N)ccc4o3)[nH]c2c1 587252408 DPUJRONDDFIKNB-UHFFFAOYSA-N 434.477 4.368 0 1 IIAF CC1(C)[C@@]2(C(=O)O)CC[C@@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O 587355472 VCQKYHNZRVDUCZ-LVEBQJTPSA-N 438.451 4.109 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587372823 ATYXQWSQRJGOPC-OAQYLSRUSA-N 436.291 4.267 0 1 IIAF CCOC(=O)C[C@]1(c2cc(F)c(Cl)nc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587384994 KURNANMIKZZEEV-IBGZPJMESA-N 427.259 4.232 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](NC(=O)C(F)(F)F)c2ccsc21 587459471 CRPLQUURLHGJSB-YJYMSZOUSA-N 425.428 4.390 0 1 IIAF O=C(c1ccccc1Br)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539400 IJZVIOCFAQJVOJ-DYESRHJHSA-N 425.234 4.368 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587568738 DCQWFSNVUPEMOW-BVAGGSTKSA-N 447.487 4.342 0 1 IIAF COc1cccc(-c2cnnc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)c1 587657343 UMADVWVHFDAARN-UHFFFAOYSA-N 443.413 4.192 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Br)cc(C(=O)O)n2C)N1 587681270 RWCPGTRGYJKHSL-NXSYQRQQSA-N 446.114 4.011 0 1 IIAF CCN1C(=O)[C@H]([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)C(=O)c2ccccc21 587770026 PBZXSHPTRBHAMS-IOOKCEEASA-N 445.332 4.203 0 1 IIAF COCCOCCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587792945 MDJSQMPIESWMEV-QKKBWIMNSA-N 438.337 4.254 0 1 IIAF CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3NC(C)=O)nc21 1772642847 LTLUQANKAQUESF-DLBZAZTESA-N 427.940 4.102 0 1 IIAF COc1ccc(Cc2ccccc2)cc1[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 1857551770 COGINDMYGILVES-CLOONOSVSA-N 432.564 4.356 0 1 IIAF CC[C@H](C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O 1857577881 RKRGAKKSRRSDNI-HXUWFJFHSA-N 425.916 4.394 0 1 IIAF COc1ccc(Cc2c[nH]c3ccccc23)cc1C(=O)NS(=O)(=O)c1ccccc1C 1857592161 PUQZAAXVBUFZQP-UHFFFAOYSA-N 434.517 4.194 0 1 IIAF CC1(C)CC[C@]2(CC[C@@H]3C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(CO)[C@H](O)[C@H](O)C[C@@]34C)[C@@H]2O)C1 2356340129 ICKMIGJLLZQEBK-AFCSWZMJSA-N 446.672 4.447 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)CO[C@H](OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]1O 2356457380 NPHCDNCRMLQFFQ-WBJOIXBTSA-N 436.589 4.378 0 1 IIAF CCCCCCC1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCN1CCOCC1 4213414 ZZBLHOCMPNAZFG-JWQCQUIFSA-N 437.584 4.302 0 1 IIAF COc1ccc2c(C(=O)N(C)CC(=O)O)ccc(Cc3ccccc3)c2c1Br 13823599 SWLHBIDGHDCZMD-UHFFFAOYSA-N 442.309 4.358 0 1 IIAF COc1cc(OC)cc(Oc2ccncc2-c2n[nH]c(Nc3ccc4c(c3)OCCO4)n2)c1 28564330 FZRMYVILLJMBCZ-UHFFFAOYSA-N 447.451 4.191 0 1 IIAF CCCCCCNCCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC 28949323 BTZLNEVFSJJFNY-UHFFFAOYSA-N 433.524 4.154 0 1 IIAF COC(=O)[C@H](Oc1ccc(F)cc1)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 39242732 DMEQMTJESXYXBX-OAQYLSRUSA-N 430.453 4.315 0 1 IIAF COc1ccccc1N1CCN(C[C@H]2OCC(c3ccccc3)(c3ccccc3)O2)CC1 64521327 XRKSDOUDYWUZPR-SANMLTNESA-N 430.548 4.134 0 1 IIAF Cc1n[nH]c2cnc(-c3cncc(OC[C@H](N)Cc4cccc(C(F)(F)F)c4)c3)cc12 73404338 UMTWTCVTRDYHQQ-QGZVFWFLSA-N 427.430 4.296 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2cccnc2)nc2c(NCCCc3ccccc3)ncnc21 82179882 GLOMVVJRIOUQLT-QFIPXVFZSA-N 441.583 4.417 0 1 IIAF CSCC[C@H](Nc1nc(-c2ccc(F)cc2F)cs1)C(=O)NCC(F)(F)F 82195385 KEHMOHJEZDSKTO-LBPRGKRZSA-N 425.448 4.300 0 1 IIAF Cn1cc(-c2ccc(CN3C(=O)[C@@]4(CCN(C5CCC5)C4)c4ccccc43)c(F)c2)cn1 95588837 BQTIQOLOOCOXPC-AREMUKBSSA-N 430.527 4.269 0 1 IIAF NC(=O)c1nn(-c2ccccc2)c2c1CCc1ccc(NC(=O)c3ccncc3Cl)cc1-2 165855261 RFVPTVDUCLWSEY-UHFFFAOYSA-N 443.894 4.038 0 1 IIAF CCc1ncc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)nc1NCC1CCOCC1 261139370 MTJQOIOCNIVMQU-QAQDUYKDSA-N 445.011 4.275 0 1 IIAF COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC[C@H](O)C4)cc3)nn2)cc1 473097986 DZSBFILJNZKJGY-DEOSSOPVSA-N 432.568 4.154 0 1 IIAF COc1ccc(S(=O)(=O)Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1 586920761 QNVYSCMQWUTZRF-UHFFFAOYSA-N 449.248 4.327 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1nc2c(S)nc(S)nc2[nH]1)c1cccc(Cl)c1 587070113 FKAYFMNWRZSXIT-LLVKDONJSA-N 437.978 4.392 0 1 IIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 587155390 YDCIQMYOBBDQSZ-UHFFFAOYSA-N 447.394 4.491 0 1 IIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccccc4[nH]2)cn3C2CC2)CC1 587172385 HDJPTSBKUPYVDC-UHFFFAOYSA-N 431.515 4.161 0 1 IIAF C[C@]1(CC(=O)NCc2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330904 GDMCBBNJZCIYPO-UKILVPOCSA-N 437.442 4.495 0 1 IIAF COc1ccc([C@@H]2Oc3ccccc3[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1 587452617 FTAMDEJUOWZFFA-YZXAJQSBSA-N 428.440 4.050 0 1 IIAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515306 SDHOXGOGRWSLKC-SQJMNOBHSA-N 443.540 4.232 0 1 IIAF COc1cc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)ccc1OC(C)C 587867816 NZKUFDAAMYHLDW-UHFFFAOYSA-N 435.402 4.457 0 1 IIAF CCCC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21 653716269 KYZUYCKAGDBCBX-OAQYLSRUSA-N 439.508 4.340 0 1 IIAF Cc1nn(Cc2ccccc2Cl)c(SCC(=O)O)c1[C@@H]1NCCc2ccc(O)cc21 963331746 ZXIJPCGBWOXGGY-OAQYLSRUSA-N 443.956 4.011 0 1 IIAF Cc1c(O)ccc2c1[C@@H](c1ccc(OCc3ccc(F)c(F)c3)cc1)N[C@H](C(=O)O)C2 963493627 WPJYLSCVBQONOB-NZQKXSOJSA-N 425.431 4.246 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2CCOC2=O)c(-c2cncnc2)c1 1772617834 NARIGYXGKFFQKD-UHFFFAOYSA-N 444.369 4.251 0 1 IIAF CC(C)CN(C)C(=O)C1CCN(Cc2cccc(NC(=O)c3ccc(F)cc3)c2)CC1 1772628190 NPQKEIRXATXNCR-UHFFFAOYSA-N 425.548 4.404 0 1 IIAF COc1cc2cc(CCCOC(=O)c3cccc(Br)c3)oc(=O)c2cc1OC 36388701 ONOXGDIJUSGLSP-UHFFFAOYSA-N 447.281 4.362 0 3 IIAF Cc1cc(C)cc(Cn2c3ccc(NC(=O)NCc4ccc(F)cc4)cc3c(=O)n2C)c1 61902295 AWMQFWZQHUTSRC-UHFFFAOYSA-N 432.499 4.466 0 3 IIAF CCOc1cc2ncnc(Nc3cccc(-c4nc(C(N)=O)cs4)c3)c2cc1OCC 13490789 WASADBIDTLVECC-UHFFFAOYSA-N 435.509 4.393 0 1 IIAF O=C(OCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 13559284 BSLYOZMGLNSOKO-XMMPIXPASA-N 440.455 4.499 0 1 IIAF CN(CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O 13758624 GCRNKAUJTRHQHQ-UHFFFAOYSA-N 446.979 4.472 0 1 IIAF O=C(O)[C@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)[C@@H](c1ccccc1)C1CCCC1 26990116 GXTVIKLCCYDFEL-RPBOFIJWSA-N 443.547 4.243 0 1 IIAF O=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)NC[C@H](O)c2cccc(Cl)c2)cc1 28357251 IKGFEVVBVXQESS-GOTSBHOMSA-N 439.943 4.211 0 1 IIAF Cn1c(=O)nc(NC2CCN(Cc3ccc4ncccc4c3)CC2)c2cc(Cl)ccc21 36126680 SSWQTWONAQNZGC-UHFFFAOYSA-N 433.943 4.212 0 1 IIAF COC(=O)C1=C(C)N2C[C@@H](C)O[C@]2(C)[C@H](C(=O)OC(C)(C)C)[C@H]1c1cccc(Cl)c1 36444930 LXABUSHERRBUIT-PXKCUTHRSA-N 435.948 4.279 0 1 IIAF CCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1 40848924 BYZJZQUJWRHZAD-UHFFFAOYSA-N 431.238 4.228 0 1 IIAF O=C(OCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1 71280547 DUKUSQZYMOMRHM-RUZDIDTESA-N 434.580 4.106 0 1 IIAF C[C@@]1([C@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(Cl)cc2)C1=O 72142651 FINSMSBVNUTYKR-PBHICJAKSA-N 426.719 4.243 0 1 IIAF C[C@H](CN1CCCC1)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72182208 GPJLRDHKCWINTI-WBMJQRKESA-N 435.412 4.380 0 1 IIAF Cc1cccc(-c2nc(NCCc3ccc(Cl)cc3)ncc2C(=O)N2CCOCC2)c1 82145342 IKIFSZVTTZEXAL-UHFFFAOYSA-N 436.943 4.232 0 1 IIAF Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@@H]32)c1 95603739 IAHOTLKAHQEIHC-IEZKXTBUSA-N 438.593 4.491 0 1 IIAF COc1ccc(-[n+]2noc(O)c2Cn2c(-c3ccc(Cl)cc3)nc3ccccc32)cc1 98085698 YKRSBELKZTXRCP-UHFFFAOYSA-O 433.875 4.384 0 1 IIAF O=C1CCc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cc(F)cc43)cc2N1 143594682 AVPNLRVBXZPDRO-QGZVFWFLSA-N 437.393 4.173 0 1 IIAF Cc1ccc(-c2sc(C)nc2C(=O)N2CC[C@H]3CN(c4nc(C)cc(C)n4)[C@H]3C2)cc1 169701367 AAOIVEBXZWDLKP-PMACEKPBSA-N 433.581 4.185 0 1 IIAF Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC/C=C\I)N3C)cc1 195248568 JYVUVBBGJVSAKX-WWJGMHSGSA-N 425.310 4.053 0 1 IIAF COc1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3[C@H](C)C(N)=O)n2)cn1 211046064 MXIBXHRQUQYGTB-ZDUSSCGKSA-N 445.445 4.017 0 1 IIAF C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O 586988065 XKQPOQYMSWQLQO-ZDUSSCGKSA-N 432.476 4.177 0 1 IIAF O=C(O)c1cccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c12 587140222 JMOBWKAMOIFBPQ-UHFFFAOYSA-N 429.404 4.007 0 1 IIAF O=C(N[C@H](Cc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)O)OCc1ccccc1 587204549 ZSSOJHWYGNIVGH-OAHLLOKOSA-N 439.415 4.097 0 1 IIAF C[C@@]1(CC(=O)NCCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341398 XJDBRMZKAVUPAO-RSXGOPAZSA-N 433.479 4.398 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc3[nH]cc(C(=O)OCC)c(=O)c3c1)CC2=O 587488244 IEYLZDYJQJGAAU-RUZDIDTESA-N 435.476 4.244 0 1 IIAF CN(C)c1nc2ccccc2c(O)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572544 PUVUJKZKLIOUCK-CYFREDJKSA-N 428.444 4.415 0 1 IIAF CCOC(=O)COc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594530 LPVKJPZOEZLAPZ-RCZVLFRGSA-N 434.444 4.211 0 1 IIAF CCN1CCN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587594685 NPEIVBGIZVHAPF-BVAGGSTKSA-N 430.504 4.237 0 1 IIAF CC(=O)Nc1ccc([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587738699 CBCSRGRWOBZLDP-ZCLKGKGRSA-N 446.364 4.400 0 1 IIAF CCOC(=O)C[C@H](C(=O)CC)[C@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587798195 OGVQDTQMYPNHQE-ZGLRSVDFSA-N 428.342 4.276 0 1 IIAF Cc1ccccc1[C@@]1(c2cccc(CN3CCC3)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962909256 LFEFFMLFJNTNAB-AHKZPQOWSA-N 430.523 4.231 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2ccc(F)c(Br)c2F)N1 962977288 OQGZJKNQGIMQGT-ZUZCIYMTSA-N 438.602 4.347 0 1 IIAF O=S(=O)(c1cccc(F)c1)c1cnc2cc(Cl)ccc2c1N1CCC(CO)CC1 1772604909 MNIGRBUCZMYFTD-UHFFFAOYSA-N 434.920 4.069 0 1 IIAF N=c1[nH]c(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)s1 1857561799 OAIYZWZQCIKJJL-UHFFFAOYSA-N 448.527 4.399 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@@H](C)[C@@]2(C)CC[C@H](C)CC(=O)O)[C@@](C)(O)[C@@H]1O 2356638009 OTXKTQXPSVVIOE-GJHOCGSESA-N 438.605 4.330 0 1 IIAF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356795707 MJNZDOFSKGXVJU-QRBKGKMJSA-N 434.661 4.301 0 1 IIAF CCCCN1C(=O)[C@H](CC(=O)NCc2cccs2)CC(C(=O)N2CCCCCC2)=C1C 95569315 KQRGMEMTETVHCW-IBGZPJMESA-N 445.629 4.080 0 3 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc(C)c(C(=O)O)s1 833818 ATKFJAZBIYRWHM-UHFFFAOYSA-N 434.525 4.413 0 1 IIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@H]1C5 13559696 YMQBQNZSHDBDTL-IFKAHUTRSA-N 446.934 4.027 0 1 IIAF O=C(C[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O)OCc1ccncc1 13860452 VWLQCYRBHRSNKF-FQEVSTJZSA-N 437.858 4.166 0 1 IIAF O=C([C@@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 26502455 FUGSLCTZHTWQQU-IBGZPJMESA-N 429.561 4.267 0 1 IIAF CC(C)N(C)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 35827708 QLHXHMQIDNKSGH-DHZHZOJOSA-N 442.581 4.418 0 1 IIAF CC(C)[C@H](C)Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)ccn1 40391759 REHAUQAQYJALOK-KSSFIOAISA-N 430.549 4.180 0 1 IIAF COc1ccc([C@@H]2[C@@H](c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N 71317608 WWOOEKNBXIZRIV-NHCUHLMSSA-N 440.521 4.236 0 1 IIAF CCCC[C@H](Nc1nc(-c2ccc(OC)cc2OC)cs1)C(=O)NC[C@@H]1CCCO1 82194607 VFBUNORXCRQXAW-WMZOPIPTSA-N 433.574 4.093 0 1 IIAF COc1ccc(CN([C@H](CC(C)C)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1F 95556477 VYCONXSEXNYNCN-GOSISDBHSA-N 443.924 4.178 0 1 IIAF Cc1nc2c(C)cccc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1 118910243 IXJCGIUWGZEIRT-UHFFFAOYSA-N 443.555 4.147 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC(c3cc(CC(=O)O)cc4ccc(F)cc34)CC2)cc1 169701465 BMFNCADIGSOVGK-UHFFFAOYSA-N 441.524 4.483 0 1 IIAF Cc1ccc(C(=O)N2CC[C@H]2c2noc(-c3cccc(Cl)c3C)n2)c(-n2nccn2)c1 218180759 QOBNXSVQORJTRZ-SFHVURJKSA-N 434.887 4.175 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 253687432 KLQBVBRFLXOVTB-KHPIABLRSA-N 443.632 4.255 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(Br)ncc3[nH]2)cc1 587041271 FDHQKCKBMQAOBR-OAHLLOKOSA-N 433.331 4.007 0 1 IIAF Fc1c(F)c(F)c(/C=C\c2nc3cc(I)cnc3[nH]2)c(F)c1F 587135138 TXZFQOOTVYLHLD-UPHRSURJSA-N 437.109 4.428 0 1 IIAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1CCCCC1 587397246 YRZJZPGSRSEQEB-QFIPXVFZSA-N 438.524 4.074 0 1 IIAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Br)cn1 587683518 NQWQLLMOMXHRPM-ZKANADHPSA-N 430.115 4.378 0 1 IIAF COC(=O)c1cc(OC)cc(OC)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587811414 ZZONBXSMCHSPCR-OVWNDWIMSA-N 438.293 4.016 0 1 IIAF CCC(CC)(C(=O)N1CCN(c2cc(NCCN)c3ccccc3n2)CC1)c1ccccc1 653823857 SQLOGMCAPZPIGL-UHFFFAOYSA-N 445.611 4.012 0 1 IIAF CN(C)C12C[C@@H](c3ccccc3)C(CN(C(=O)CN3CCCC3)C1)[C@H](c1ccccc1)C2 653890180 BBKMMHXZOUKWQK-FEROHFOCSA-N 431.624 4.202 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(c1ccccn1)N2C(=O)OC(C)(C)C 962715577 XBFFKAXUNXJMGZ-BJKOFHAPSA-N 426.488 4.135 0 1 IIAF CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772602843 HTDWQNUOEPBMJS-HGHGUNKESA-N 445.510 4.013 0 1 IIAF Cc1cc(-c2nc(-c3ccc(OC(F)F)c(CO)c3)n3c2CCO[C@H](C)C3)cc(C)n1 1772643251 JUYPGMXDWAZXFL-OAHLLOKOSA-N 429.467 4.284 0 1 IIAF O=C(CCSC(=S)N1CCCCC1)Nc1cccc(NC(=O)c2ccccn2)c1 1857545385 IVMJQHQQWWOXKP-UHFFFAOYSA-N 428.583 4.167 0 1 IIAF C[C@@H]1CC[C@]2(OC1)O[C@]1(O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 2356735376 RRWWOGBAGLECDQ-GPXMTLFMSA-N 446.628 4.149 0 1 IIAF CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(c2c(Cl)cncc2Cl)CC1 95570785 GDWCVUVSXFDIMP-LJQANCHMSA-N 446.386 4.087 0 3 IIAF CSc1ccc(C(=O)NCC2CCN(C(=O)C(=O)c3cc4ccccc4o3)CC2)cc1 199720129 DOGIOKRUWCOAEF-UHFFFAOYSA-N 436.533 4.006 0 3 IIAF O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)NCc2ccco2)c1 3031892 SIKFGCYKFKMASG-UHFFFAOYSA-N 443.283 4.456 0 1 IIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccnc2)[C@H]1c1c[nH]c2ccccc12 9560828 UCTGPHMJWBLIJD-DNQXCXABSA-N 440.503 4.129 0 1 IIAF CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 13862662 YAIPVGIZVNJFSG-NVSKSXHLSA-N 428.532 4.129 0 1 IIAF Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(N(C)C)cc4)cc3)cc2N)cc1 26378776 JFBFUYOBEDNFGP-UHFFFAOYSA-N 447.564 4.297 0 1 IIAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC/C=C\I)[C@@H](c1ccc(Cl)cc1)C2 26829957 FKTFVZQHVASJNO-NQRVDGKMSA-N 445.728 4.398 0 1 IIAF COc1ccc2c3c1O[C@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]314 27720964 GVQYWTYGEXPKAL-IFTKILCFSA-N 431.576 4.284 0 1 IIAF Cn1c(C(=O)NN2CCOCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 28345239 MKEFXWPVEOSDAH-UHFFFAOYSA-N 431.323 4.038 0 1 IIAF O=C(O)c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(CC3CCC3)c(=O)n2n1 34820363 TUQSMILFVUJULN-UHFFFAOYSA-N 429.476 4.309 0 1 IIAF CC(C)c1ccccc1S[C@@H]1C(=O)C[C@](CCCC(N)=O)(c2ccccc2)OC1=O 58525294 ZLFJBTUDEWALJX-ISKFKSNPSA-N 425.550 4.338 0 1 IIAF Cc1cc(OCc2ccccn2)nc2sc(C(=O)NCc3cc(F)ccc3F)c(N)c12 70454788 CUKMKQWVAZBNDY-UHFFFAOYSA-N 440.475 4.369 0 1 IIAF COc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@H](c3ccc(OC)cc3)N2C(=O)Cn2ccnc2)cc1 71329716 BAKWTAHNLSSCMX-AMIJONBRSA-N 447.535 4.066 0 1 IIAF CC[C@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(-c3ccccc3)oc2C)C1 71340906 TZTZUIQXHKAHBD-SIKLNZKXSA-N 425.573 4.041 0 1 IIAF COc1cc(S(=O)(=O)n2cc(C)c3ccccc32)cc2c3c(n(C)c12)C[C@@H]1CC[C@H]3N1 96175365 XRRLICWNHUIUIT-HNAYVOBHSA-N 435.549 4.036 0 1 IIAF CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2c(C)nc(-c3ccccc3)n2O)c1Cl 103205408 XKXSGXWHGFFNEH-UHFFFAOYSA-N 448.928 4.173 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@H]3c3cccc(O)c3)sc2c1 169693324 MXSSJAROZRXSIK-RBUKOAKNSA-N 432.457 4.059 0 1 IIAF CCOC(=O)C[C@@H]1Nc2ccccc2[C@]12CCc1c([nH]c3ccccc13)[C@H]2C(=O)OCC 299814429 GUADCCGSSHGVIH-RZPFDVGOSA-N 432.520 4.446 0 1 IIAF COC(=O)c1cc(Br)c2nc(-c3cc4c(C=O)ccc(OC)c4o3)[nH]c2c1 586904169 RFKKJKXQHOZPQF-UHFFFAOYSA-N 429.226 4.346 0 1 IIAF COc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1CS(C)(=O)=O 586992978 CGLYGLADMMWGJF-UHFFFAOYSA-N 445.496 4.372 0 1 IIAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cccnc5[nH]4)(C3)C1)C2 587088778 RGLIUEAWTKCRRL-VRTLLEBXSA-N 430.339 4.360 0 1 IIAF O=C(O)c1ccc(F)c(-c2ccc(-c3nc4nc(Br)c[nH]c-4n3)c(F)c2)c1 587138972 YINWFIXCGLUIOM-UHFFFAOYSA-N 431.196 4.377 0 1 IIAF COc1ccc(OC2=COc3cc(O)ccc3[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587410527 XFTVPCWUAORDQJ-VWLOTQADSA-N 431.444 4.465 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H]([C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CC2=O 587481330 BLQMXJZZOCXXII-XMCHAPAWSA-N 434.529 4.321 0 1 IIAF NC1CCN(CC[C@@]2(c3ccc(Cl)nc3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587496892 CBMINCIQWLWARD-VWLOTQADSA-N 439.987 4.288 0 1 IIAF O=C(O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)ccc2O1 587552109 NNGSQPKQMXNCDN-AUSIDOKSSA-N 436.803 4.264 0 1 IIAF COc1ccc(OC)c(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587580193 RMRLFNZZIBTSEH-RCZVLFRGSA-N 449.459 4.159 0 1 IIAF CCn1ncc(-c2cc(C(F)(F)F)nc(-n3ncc4ccc(Cl)cc4c3=O)n2)c1C 587652258 ZMSMXWYNCDYKIW-UHFFFAOYSA-N 434.809 4.040 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)c(F)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587722372 YJEXZDFPYGWKAE-UGZDLDLSSA-N 446.238 4.346 0 1 IIAF COc1ccc2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)n(C)c2c1 587765220 BXFLIDGMEZTQRN-BIBXISHDSA-N 431.305 4.072 0 1 IIAF Cc1ccc([C@]2(c3cccc(F)c3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cn1 962676947 YICZEQDRSMVEAT-RRPNLBNLSA-N 441.506 4.468 0 1 IIAF CCOC(=O)c1ccc([C@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962907087 SHMDOLRAVUZWTN-NVQXNPDNSA-N 433.479 4.088 0 1 IIAF C[C@]1(Cn2ccnc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008305 DEDXNUZQBQQDOL-YKSBVNFPSA-N 448.910 4.085 0 1 IIAF CN1C(=O)C[C@H]2CN[C@@H](c3ccccc3OCc3ccc4c(c3)OCO4)c3cccc1c32 963020265 DYTSFEQLVYHURM-QLXKLKPCSA-N 428.488 4.137 0 1 IIAF CNC(=O)c1cc([C@]2(c3ccc(F)cc3F)c3ccc(F)cc3C[C@@H]3CCCN32)c[nH]1 963107723 SMYSQYNADZRNSV-MHECFPHRSA-N 425.454 4.104 0 1 IIAF CN1CCc2c(Br)cccc2[C@]12C1=C(C(C)(C)C)NO[C@@]1(O)c1ccccc12 963282886 ZMDDWFSHUIKLIL-GOTSBHOMSA-N 441.369 4.174 0 1 IIAF COc1cccc(NC(=O)c2cccc(-c3cc(=O)c4c(O)c(OC)c(OC)cc4o3)c2)c1 1857558443 CLAFPWZIWXXPOQ-UHFFFAOYSA-N 447.443 4.444 0 1 IIAF O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1 1857569067 ASNRNTVTIGICPS-UHFFFAOYSA-N 441.214 4.041 0 1 IIAF Cc1cccc([C@@H](C)N=c2[nH]c(C)nc3cc(C)c(C4CCN(CC(=O)O)CC4)cc23)c1 1857601231 LKCLJEUQEUOSDQ-GOSISDBHSA-N 432.568 4.414 0 1 IIAF O=C1N(Cc2nc3cc(Br)ccc3n2CCCCO)c2ccccc2C12CC2 1857635966 QSOJPGDXPSYHPX-UHFFFAOYSA-N 440.341 4.150 0 1 IIAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)[C@H]1CCc2ccccc21 1857771666 IMPRKUKNKCCMEA-CLOONOSVSA-N 434.561 4.105 0 1 IIAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 2356766642 SSJCBJPSMYGDDE-IRWBUNDSSA-N 444.612 4.152 0 1 IIAF CCCCN1C(=O)[C@@H](CC(=O)NCc2cccs2)CC(C(=O)N(C(C)C)C(C)C)=C1C 61921671 KYWRIUDBCSMVAA-LJQANCHMSA-N 447.645 4.322 0 3 IIAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 773995 KPSCGZFWEQQPJR-RTWAWAEBSA-N 436.508 4.449 0 1 IIAF Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCCC3)CC(=O)N12 15955970 BDBPXXGUCDUYOI-BVAGGSTKSA-N 427.548 4.494 0 1 IIAF biogenic Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCN3CCOCC3)cc21 21289560 CYFCBAYGOYPBEA-UHFFFAOYSA-N 447.366 4.042 0 1 IIAF NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CC=C(c2c[nH]c3c(F)c(F)ccc23)CC1 26503513 JBFPRZFBWYBGPQ-QFIPXVFZSA-N 437.490 4.338 0 1 IIAF CCC[C@@H](C[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26990367 GEADEWLQJFNDLL-FEDSZQRPSA-N 430.585 4.437 0 1 IIAF COc1ccc2c3c1O[C@H]1C=C([C@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]314 27728926 GVQYWTYGEXPKAL-VLIBRDQVSA-N 431.576 4.284 0 1 IIAF O=C(COc1ccc(C(=O)Nc2ccc(F)cc2)cn1)Nc1cccc(Br)c1 29323559 HKTTWGQIGMESRW-UHFFFAOYSA-N 444.260 4.253 0 1 IIAF CCc1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCCC[C@@H]1CN(CC)CC 29463675 VZVIXQWQBRJQTH-HXUWFJFHSA-N 449.599 4.071 0 1 IIAF C[C@H]1C(=O)N([C@H](C(=O)NCC2CCCCC2)c2ccccc2)[C@@H]1C(=O)OCc1ccccc1 40548100 TXRQESYWCLCPTM-YGOYIFOWSA-N 448.563 4.015 0 1 IIAF Cn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2cc(F)ccc21 45389499 XNHMKZFHSKOQKR-UHFFFAOYSA-N 427.833 4.102 0 1 IIAF C[C@@H]1CC[C@@H]2C(=O)N(CC3CCCCC3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66139057 GLIXELMHUWCKJA-ZJMJOCHXSA-N 449.433 4.374 0 1 IIAF Cc1cccc(-c2nc(N3CCCCC3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1 82216749 YPCKDXOXTWXRFQ-UHFFFAOYSA-N 430.508 4.101 0 1 IIAF O=C(O)c1csc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)n1 84602724 FBEFPALAZDNXFG-UHFFFAOYSA-N 443.569 4.495 0 1 IIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3Cc3c(O)n(C(C)(C)C)c(=O)n32)c(OC)c1 169693654 QWKOMLLJXATSJE-JOCHJYFZSA-N 433.508 4.151 0 1 IIAF CSc1ncc2c(n1)CCN(c1cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccn1)C2 215909846 WCYUGOAXXZYTTD-UHFFFAOYSA-N 445.470 4.427 0 1 IIAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](OC(=O)c3ccccc3)C[C@H]1[C@@]2(C)COC(=O)c1ccccc1 238767138 HQFCVAAMYQGEMK-YVIAOSTFSA-N 436.504 4.437 0 1 IIAF Cc1cccc(CCN2CCN(CCCC[C@H]3CNC(=N)N3CC3CCCCC3)C2=N)c1 299866239 VMZOZQSSELUHEN-DEOSSOPVSA-N 438.664 4.049 0 1 IIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 586927614 VUWSMBCOZNQELV-UHFFFAOYSA-N 432.501 4.013 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3ccc(Br)c(C)c3)[nH]c2c1 586977085 NFDKKPGGHRKOPV-UHFFFAOYSA-N 436.375 4.255 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cnn(Cc4ccc(OC(F)(F)F)cc4)c1)[C@@H](C2)C3=O 587423215 SGNCYLMFLZTITA-LAUBAEHRSA-N 430.382 4.327 0 1 IIAF O=C1C[C@H](c2cn(CC(=O)N3CCOCC3)c3ccccc23)Oc2c1ccc1c2CCCC1 587514325 NSCWTQNNLQRXFX-RUZDIDTESA-N 444.531 4.085 0 1 IIAF O=C(O)C1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)ccc2O1 587552110 NNGSQPKQMXNCDN-CVDCTZTESA-N 436.803 4.264 0 1 IIAF C[C@H](Oc1cccnc1)[C@]1(/C=C/N(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569225 FYEHTDXDKGMYJS-MQWOUEJTSA-N 432.476 4.030 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3csc(C)n3)c(=O)c3ccccc23)c(O)c1 587671424 WGHIRWDXZGDOKR-UHFFFAOYSA-N 434.521 4.069 0 1 IIAF C[C@H](Oc1cccnc1)[C@]1(/C=C/N(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587742098 PZSGIPHTBRGDQI-ZMDKNQQZSA-N 434.353 4.256 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCN2C(=O)c3ccccc3C2=O)N1 587762261 RUXAJDXJUGQNQI-LAJNKCICSA-N 431.305 4.024 0 1 IIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(F)cnc2[nH]1 587786033 BBCSCNAKEHZXKS-UHFFFAOYSA-N 439.399 4.071 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)[C@H]2C(=O)C1CC1 587824840 ZDESDWPWUKRKHU-KRGCRAHLSA-N 428.301 4.158 0 1 IIAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4c[nH]c5ccccc45)c3)CC2)CC1 618009219 IYODOWSVWALGLV-UHFFFAOYSA-N 445.655 4.419 0 1 IIAF O=C(C[C@]1(c2ccco2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)c1ccccc1O 962967727 BWDSICURHFKNQT-OYHNWAKOSA-N 447.821 4.032 0 1 IIAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCn3cccc32)N1C(=O)c1ccc(Cl)cc1 963004138 FNIDBFHANMKFRG-NLFFAJNJSA-N 445.906 4.422 0 1 IIAF CN1C(=O)C[C@H]2CN[C@](c3ccccc3)(c3ccc(C4OCCO4)s3)c3cccc1c32 963026727 KBHMMFLVNFNUIV-LMKMVOKYSA-N 432.545 4.139 0 1 IIAF CNC(=O)c1ccc([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963863332 UDBQBFSILCEFRS-KNQAVFIVSA-N 438.524 4.081 0 1 IIAF Cc1cc(Nc2ccc(C(=O)O)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1 1772620247 JWVPTYNJTNADOU-UHFFFAOYSA-N 431.481 4.043 0 1 IIAF CC(C)(CC(c1ccccc1)c1ccccc1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2 1911572280 TYBYJZHLZWDJQV-DEOSSOPVSA-N 446.547 4.347 0 1 IIAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356313876 IKRLEBIHGDBHPR-NLWGTHIKSA-N 449.530 4.493 0 1 IIAF Cc1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N(Cc4ccc(Cl)cc4)C3)CC2)c(C)c1 12308070 PVSFRQQWBIHKMA-NRFANRHFSA-N 439.987 4.044 0 3 IIAF CCCNC(=O)C1(C[C@@H]2CC(c3ccccc3)=NO2)CCN(C(=O)c2ccccc2)CC1 36387260 TVUJIOFNTHHEQT-QFIPXVFZSA-N 433.552 4.019 0 3 IIAF CCOC(=O)[C@H](Nc1cc(C)c(C)cc1NC(=O)OC(C)(C)C)c1nnnn1C(C)(C)C 205858612 RLPYGSYJPHEPJB-QGZVFWFLSA-N 446.552 4.108 0 3 IIAF Cc1ccc(C(=O)N(C)Cc2ccco2)c(C2CCN(C(=O)c3cc(C)c(C)o3)CC2)n1 13238503 WYLQHOIASLNHPN-UHFFFAOYSA-N 435.524 4.485 0 1 IIAF O=C(O)[C@@H]1Cc2c(ncn2Cc2ccccc2)CN1C(=O)[C@@H](c1ccccc1)C1CCCC1 13446694 GXTVIKLCCYDFEL-DQEYMECFSA-N 443.547 4.243 0 1 IIAF O=C(c1ccccc1)c1ccc(S(=O)(=O)C[C@@H](CCCc2ccccc2)C(=O)O)cc1 29248223 CTGVDIGFCHCCJU-JOCHJYFZSA-N 436.529 4.415 0 1 IIAF CCN(C(=O)Cc1nc(-c2ccccc2)oc1C)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 29489741 RCKNJRLIOFDXPQ-FQEVSTJZSA-N 449.532 4.140 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 36188653 KLQBVBRFLXOVTB-KKKZHBGKSA-N 443.632 4.255 0 1 IIAF C=CC(=O)Nc1ccc2ncnc(Cc3ccc(CN(C)C)c(Br)c3)c2c1 40380286 DXKKNABDERUMNX-UHFFFAOYSA-N 425.330 4.169 0 1 IIAF CCSC(=S)SCC(=O)c1ccc(CC(=O)NCCOc2ccccc2)s1 40934088 WJUOYRHRYZIBNE-UHFFFAOYSA-N 439.649 4.440 0 1 IIAF CS(=O)(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](C(F)(F)F)C(C(=O)O)=C3)cc1 66066260 DWSOSXURKHROCG-MRXNPFEDSA-N 432.803 4.202 0 1 IIAF Cc1ccccc1CNc1ncnc2c1nc(-c1ccccc1)n2CCCN1CCCC1=O 82180109 PQEAXISANNCFAV-UHFFFAOYSA-N 440.551 4.426 0 1 IIAF CCCC[C@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1 82196167 KAKBNZNRBXLDNX-HNNXBMFYSA-N 426.586 4.015 0 1 IIAF C[C@@]1(C/C=C/c2ccccc2)Oc2cc3oc(C4(O)CCCC4)cc(=O)c3c(O)c2C[C@H]1O 85593560 ZQCDFJLKUDLUQS-BJQOXMAESA-N 448.515 4.418 0 1 IIAF biogenic,in-vitro O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2Cc3n[nH]cc3[C@H]1c1ccc(Cl)cc12 96906462 ANPQRNAPRJICPK-QZTJIDSGSA-N 439.846 4.473 0 1 IIAF O=C(O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@H]3C2=O)cc1 101521170 OZXKQYZJZZAGQB-HKBOAZHASA-N 448.862 4.089 0 1 IIAF O=C1C[C@@H](c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccccc23)CC1 103134403 XTLXHNSZJUTART-NRFANRHFSA-N 440.547 4.371 0 1 IIAF O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccnc3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 104388196 FYHTYUXWMHZIRA-UFYCRDLUSA-N 440.286 4.440 0 1 IIAF CC(C)(C)NC(=O)N[C@@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 115792022 WVFHBXUBCCLKNJ-ZRPWKBSOSA-N 441.616 4.100 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cccc(F)c1C 203883224 NGPXQQXMZGHBCX-IBGZPJMESA-N 426.419 4.290 0 1 IIAF Cn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1 299840179 UVNAKPQGTLWFDT-UHFFFAOYSA-N 435.875 4.156 0 1 IIAF O=[S@@](CCCc1nc2cncc(Br)c2[nH]1)c1ccc(Br)cc1 586960304 OFVMKOXRALBINE-QFIPXVFZSA-N 443.164 4.223 0 1 IIAF O=C(O)CSc1ncccc1-c1nc2c(Br)cc(OC(F)(F)F)cc2[nH]1 586966673 IZCWCZFOEASYCK-UHFFFAOYSA-N 448.220 4.463 0 1 IIAF Clc1nccc(-c2nc3cc(I)cnc3[nH]2)c1Br 586978988 DXDPYNZCRXBZEA-UHFFFAOYSA-N 435.450 4.040 0 1 IIAF CCOC(=O)C[C@@]1(c2cc(F)cc(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426533 DDZNQWIGGTVZGD-IERDGZPVSA-N 449.272 4.193 0 1 IIAF CN1CCC2(CC1)C[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1O2 587593560 KJRUGBQEZNYUJT-HOFKKMOUSA-N 443.499 4.496 0 1 IIAF CCn1cc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587714789 AYTYNHRKEGSUDD-GIGQVBGESA-N 444.295 4.115 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(NCc3ccccc3)nc2)N1 587739340 ASEVVUFSWRFOGR-RBZFPXEDSA-N 427.321 4.614 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CCCC(=O)CNC(=O)OC(C)(C)C)N1 587754539 KLIXHBFUHILVPA-KZULUSFZSA-N 443.357 4.428 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OCc3ccccc3)C2)N1 587765824 DODKGTCPYWEUGR-SPLOXXLWSA-N 433.321 4.360 0 1 IIAF COC(=O)c1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n2c(C=O)cccc12 587770389 QBUKSTHDIKXCIG-YBTHPKLGSA-N 445.288 4.064 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587777192 ZPUJIZQYXVXWGC-ZAQYDRGGSA-N 425.342 4.490 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CS(=O)(=O)c2ccc(Cl)cc2)N1 587851308 VNCDURHMHZYYRQ-BBATYDOGSA-N 446.769 4.465 0 1 IIAF COC(=O)c1ccc(-n2c(O)ccc2OCCCc2ccccc2)c(O[C@H]2CCOC2)c1 587924502 AVEATBCQQPVATJ-FQEVSTJZSA-N 437.492 4.149 0 1 IIAF CCOC(=O)C[C@]1(c2cccnc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962633225 GGZDNMXRKYELMY-IGKIAQTJSA-N 427.548 4.025 0 1 IIAF CC(C)(CC(=O)O)C[C@@]1(c2ccccc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962635182 IPMMRQFEQWFXBM-KAYWLYCHSA-N 446.547 4.468 0 1 IIAF CCOC(=O)[C@@]1(c2ccc3c4c(cccc24)CC3)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963614226 WVHXXGKRPIDZHY-OQRWROFFSA-N 431.532 4.297 0 1 IIAF O=C(c1cnccn1)N(CCO)[C@H](c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1 206063026 PJJVOULDNZGKQW-RUZDIDTESA-N 449.514 4.244 0 3 IIAF CCN1CCN(c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2Cl)CC1 49068062 QKFHNOPORKWPCI-UHFFFAOYSA-N 433.808 4.430 0 1 IIAF Cc1cnc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)s1 73222461 RMOHCLIILNDOTO-IBGZPJMESA-N 444.534 4.405 0 1 IIAF CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)O/C2=C\c2ccc(O)cc2)cc1 96923094 UQIQVWDTSIMXOT-STZFKDTASA-N 436.460 4.444 0 1 IIAF CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(NC(C)C)n1 96923388 UFNGEVHTEGERHQ-RVDMUPIBSA-N 425.407 4.055 0 1 IIAF COC(=O)C(=C[C@]1(C)C[C@H]2C=C[C@H]1C[C@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 101135379 OJZBQLXSVGNHBY-RUVYJUSOSA-N 447.616 4.446 0 1 IIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cc(C)cc(C)c3)cc2[nH]1 137164309 MXPXZVZGDXXHMY-RUZDIDTESA-N 442.475 4.212 0 1 IIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3cccs3)cc2[nH]1 137582689 AUTQKFNVILZQFN-NPMABZOXSA-N 448.504 4.213 0 1 IIAF COc1ccc([C@H]2c3c(c(O)n(-c4ccc(C(=O)O)cc4)c3O)ON2c2ccccc2)cc1 169728043 SOYYOVUCJKOPDH-NRFANRHFSA-N 444.443 4.499 0 1 IIAF CCCn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 200513362 JPYJUMSFDCRFTJ-UHFFFAOYSA-N 446.910 4.187 0 1 IIAF c1ccc(C(CN2CCN(CCCCNCc3cccnc3)CC2)c2ccccc2)cc1 299856543 JPYYXDCUWPMBRI-UHFFFAOYSA-N 428.624 4.401 0 1 IIAF CC(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c2c1 586955139 LIFZZOUOCJDTCQ-UHFFFAOYSA-N 425.554 4.457 0 1 IIAF CCOC(=O)Cc1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1 586961471 VIHNVICMONQTAO-MHZLTWQESA-N 449.370 4.171 0 1 IIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)NC(=O)CC4)[C@H]2CCCO[C@@H]2C1(C)C 587240354 TWCJBZDAAVONFW-ULNAFTNLSA-N 440.544 4.003 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(C)ccc2N=C2N(c3ccccc3)CC[C@]21O 587398058 DRZBUFATPLJSFG-RRPNLBNLSA-N 439.515 4.431 0 1 IIAF Cc1nc(NC(=O)CCC(=O)O)sc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587529735 BODWUDXIRKTKGQ-QFIPXVFZSA-N 428.510 4.014 0 1 IIAF Cc1cc(O)c2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(O)cc(O)c1C2=O 587531396 FKNBSNSGMBDRST-MHZLTWQESA-N 442.467 4.444 0 1 IIAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587702646 FDOTXCDDBRYUJN-BMLIUANNSA-N 448.258 4.104 0 1 IIAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4c(Br)cnc(Br)c4[nH]1)(C3)C2 587968385 BMOWGXJTZPFVMO-BTBJQWHKSA-N 425.124 4.130 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(C[C@H]2N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962951913 JHONRVKHYVPSDS-WZONZLPQSA-N 448.485 4.021 0 1 IIAF FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CN[C@]2(c1ccccn1)C1CCOCC1 962960492 UUQJEOCORAQXEJ-HSZRJFAPSA-N 432.486 4.422 0 1 IIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCn3cccc32)N1C(=O)c1ccc(Cl)cc1 963004135 FNIDBFHANMKFRG-NBGIEHNGSA-N 445.906 4.422 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@]2(NCCc3c(Cl)cc(Cl)cc32)[C@H](CCCO)C1 963111943 SMUKAYZLLBGEOI-SPLOXXLWSA-N 429.388 4.364 0 1 IIAF CCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1 1857554414 IFRPCXVNRIHJQG-UHFFFAOYSA-N 438.553 4.496 0 1 IIAF CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[C@@H](NC1CCNCC1)C2 1857576678 CLSIKEMWHOBUSU-OAHLLOKOSA-N 426.611 4.182 0 1 IIAF C[C@@H](N=c1[nH]c(=Nc2ccc(F)c(Cl)c2)[nH]c2c(NCCN(C)C)cccc12)C1CC1 1857651489 XUJGCBLGYSWGGN-CQSZACIVSA-N 442.970 4.194 0 1 IIAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)N[C@H](C)c4ccccc4)c32)cc1 9645205 XYIXPYMTQXABHW-GOSISDBHSA-N 428.536 4.244 0 1 IIAF COc1cc2c(cc1OC)-c1c(oc3c(CC=C(C)C)c(O)cc(O)c3c1=O)[C@@H](OC)O2 13434623 NAKQAEMAXXAORC-DEOSSOPVSA-N 440.448 4.435 0 1 IIAF biogenic Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@H]3CCCc4ccccc43)C(F)(F)F)cc12 28467428 LVBXWCZTJPHGHX-NYHFZMIOSA-N 446.425 4.239 0 1 IIAF CC(=O)Nc1ccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)cc1 28645245 BXVXTQKQOYYDBA-UHFFFAOYSA-N 429.402 4.127 0 1 IIAF CCOC(=O)C(C)(C)CCCCO[C@@H](COCc1ccc(OC)cc1)Cn1ccnc1 29481827 OBSLRKBLZYDQFS-JOCHJYFZSA-N 432.561 4.253 0 1 IIAF Cn1ccc2cc(-c3ccn(-c4ccc5c(cnn5CCN5CCCC5)c4)c(=O)c3)ccc21 59081593 NYJHZFWHFQOAOD-UHFFFAOYSA-N 437.547 4.442 0 1 IIAF CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)NCC2CCCCC2)cs1 82071468 RAPBHWDLQPSJHP-LJQANCHMSA-N 445.654 4.434 0 1 IIAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCCCN(C)C 82082738 RSJYHZZPOZSFCX-JOCHJYFZSA-N 437.540 4.134 0 1 IIAF CSc1nn2c(C)c(Oc3cccnc3)c(C)nc2c1S(=O)(=O)c1ccccc1 85393558 XOQNYYWXEVXECG-UHFFFAOYSA-N 426.523 4.088 0 1 IIAF COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(P(=O)(OC)OC)[C@@H]1c1ccccc1 95570429 ZYVBRTGBUGPBLL-TZIWHRDSSA-N 449.465 4.373 0 1 IIAF Oc1cc(N2CCOCC2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)nn12 95584730 FOOGAHCTIZBPQW-UHFFFAOYSA-N 447.244 4.188 0 1 IIAF Nc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C(c1ccccc1)=C(c1ccccc1)N2 102822194 TZVJTNGXVQZBTF-FQEVSTJZSA-N 436.471 4.207 0 1 IIAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(Cl)cc1 199682100 GTLOCDKNYFCLNI-BJKOFHAPSA-N 447.044 4.202 0 1 IIAF COc1cccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)c4cccs4)CC3)CC2)c1 253861600 CNMSAIQUKYYMGN-MXVIHJGJSA-N 427.614 4.258 0 1 IIAF CC[C@@](O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1 261190464 YYAJWXFKYXSVJM-YKQNXRHISA-N 428.536 4.253 0 1 IIAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)c2)cc1 586930908 KFMBAFQBQTWMLP-UHFFFAOYSA-N 447.442 4.124 0 1 IIAF CCOC(=O)c1cc2c(nc1O)CCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586988832 XIWGRRHAKQVQSE-UHFFFAOYSA-N 438.439 4.195 0 1 IIAF O=c1ccc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587053116 AMAOJSXESASPGW-UHFFFAOYSA-N 426.263 4.329 0 1 IIAF Cc1nc2[nH]c(C[C@@H](N)c3ccc(Br)cc3F)nc2cc1Br 587142448 AQTMCZGVUZMGTM-GFCCVEGCSA-N 428.103 4.173 0 1 IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2nccc(Br)c2[nH]1 587180160 DDGVUVRYTSJABI-SSDOTTSWSA-N 446.090 4.160 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CN(Cc3ccccc3)C(=O)C23CC3)[C@@H]1c1ccc(F)cc1 587347818 VCYYKXLLSSBRGE-YIXXDRMTSA-N 443.474 4.452 0 1 IIAF COC[C@@]1(CCCCC2OCCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354188 ABSQOSRGBRXVDI-ISKFKSNPSA-N 430.472 4.209 0 1 IIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1ccnc1 587575869 GPGJSRDBPOGZJD-DHLKQENFSA-N 428.444 4.349 0 1 IIAF O=C(O)CCC(=O)Nc1c(-c2ccccc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587623007 WHGCAUZCMAIBDN-UHFFFAOYSA-N 445.248 4.416 0 1 IIAF Cn1c(=O)c(=O)n(-c2c(-c3ccc4c(c3)CCC4)[nH]c3cc(F)ccc23)c2ccccc21 587636667 BRYAZSGBJLIWBG-UHFFFAOYSA-N 425.463 4.466 0 1 IIAF CCOc1ccc(-c2nn(-c3nc(O)cc(C(C)C)n3)c(=O)c3ccccc23)cc1OCC 587668347 AJCVXYBOZPOBNJ-UHFFFAOYSA-N 446.507 4.469 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798584 PACPRGAKZURVKG-YEJXKQKISA-N 434.305 4.154 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800221 WCZNIXVGVXKSTJ-FPTDNZKUSA-N 448.332 4.462 0 1 IIAF COc1cccc2ccc([C@@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)nc12 963132817 CNCGRGDPTDGODP-MAUKXSAKSA-N 441.509 4.036 0 1 IIAF Cn1cc(-c2ccc3nc(NC(=O)c4cc(F)cc(F)c4)cn3n2)c(-c2ccc(F)cc2)n1 1772581417 AFFJQYWVVOQRGX-UHFFFAOYSA-N 448.408 4.466 0 1 IIAF CN(C)C(=O)c1ccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)cc1 1857576699 NMBRTSSUGGODPO-UHFFFAOYSA-N 429.528 4.049 0 1 IIAF O=C(Nc1cccc(F)c1)Nc1nc2c(s1)C[C@H](N1C(=O)c3ccccc3C1=O)CC2 1857654078 ZKQMWZARGCTEPR-CQSZACIVSA-N 436.468 4.080 0 1 IIAF C[C@]1(O)CCN(Cc2ccncc2Cl)[C@H](c2cccs2)[C@H]1NC(=O)c1ccccc1 2356314605 XGQFZNJHLSEAJH-XPNTWCBSSA-N 441.984 4.293 0 1 IIAF O=C(c1cccs1)N1C[C@H](O)[C@@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 61923122 IKHMGYDQJYEMFO-FSSWDIPSSA-N 448.523 4.335 0 3 IIAF COc1cccc(-c2cc(NC=O)c3ncc(-c4cc(OC)c(OC)c(OC)c4)n3c2)c1 61925940 ODTVZWQJBYHSKN-UHFFFAOYSA-N 433.464 4.271 0 3 IIAF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4043471 OUYVFGVLTQUBDX-NOZRDPDXSA-N 431.536 4.150 0 1 IIAF C/C(=C/C=C/Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccccc3)oc2C)c1 13558158 DOHJSHKZLQHBRN-ZBJXGCGXSA-N 445.475 4.332 0 1 IIAF CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1cccs1 20115985 AKKUTACNMKFBPT-RPWUZVMVSA-N 445.588 4.003 0 1 IIAF C[C@H](NC(=O)[C@@H](CSC(=O)C12CC3CC(CC(C3)C1)C2)[C@@H](C)c1ccccc1)C(=O)O 26022254 VEULSNXBSOEGHO-PBXYQMRSSA-N 443.609 4.472 0 1 IIAF COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(C(C)(C)C)o3)C[C@H]2C(C)C)CC1 30883595 OKXWNHPJHYTPRH-FKBYEOEOSA-N 432.653 4.028 0 1 IIAF biogenic CC(=O)OCc1cncc(Cl)c1C(=O)c1cccc2c(-c3ccnn3C)cc(C)nc12 43120777 BGENDLLDJMRBOQ-UHFFFAOYSA-N 434.883 4.286 0 1 IIAF CN1CCN(c2ccc(Nc3c(C(N)=O)cnc4cc(-c5ccoc5)ccc34)cc2)CC1 53064468 NIKQCPNLJPYFTQ-UHFFFAOYSA-N 427.508 4.089 0 1 IIAF O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 62178774 UHAULUKVHJNWQS-SLDRDFCHSA-N 426.394 4.269 0 1 IIAF COc1ccc(CNC(=O)CCOC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 66166009 YUMJBOISZFFMHJ-UHFFFAOYSA-N 430.460 4.367 0 1 IIAF COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1 71316023 CQQUWJNBSSVPSS-UHFFFAOYSA-N 431.323 4.355 0 1 IIAF CC(=O)N1N=C(c2ccc3c(c2)OCCO3)O[C@H]1c1ccc(OCc2ccccc2)cc1 73197662 MSQFXTHFFBPEGG-VWLOTQADSA-N 430.460 4.276 0 1 IIAF Cc1nc2ncc(Oc3ccc(Cl)cc3F)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73402786 SLLPFGCVLARIOH-HNNXBMFYSA-N 445.926 4.200 0 1 IIAF CCCCn1c2ccccc2c2cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)ncc21 84466395 QWKQJQFIPSCPRN-NRFANRHFSA-N 431.492 4.121 0 1 IIAF CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1 95594810 AZDUDBIUEWKFGT-UHFFFAOYSA-N 449.555 4.408 0 1 IIAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1 95873932 WOJCQJMIKTWWOL-VJGNERBWSA-N 441.575 4.122 0 1 IIAF OC[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H]2CN(Cc3ccncc3)CCCCN12 95874503 DHRZOFWSMUHDRO-VJGNERBWSA-N 431.555 4.312 0 1 IIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21 95877582 HXRKXYBXDHOENP-JHMXWDHMSA-N 434.561 4.200 0 1 IIAF C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)C1 103584393 KZHBSVRHAUCFKI-ROUUACIJSA-N 437.613 4.300 0 1 IIAF COC(=O)N1CCc2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(C)cc3)c2C1 146703716 CHRBQOVUIKPETE-NRFANRHFSA-N 426.513 4.431 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(N(C)C(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21 169707851 MOCHTIQMFXJNRX-UHFFFAOYSA-N 447.926 4.497 0 1 IIAF O=C1COc2ccc(Cc3sc(S)nc3O)cc2N1Cc1ccc(F)c(Cl)c1 169728479 JJFWDUAYCKEGGI-UHFFFAOYSA-N 436.917 4.446 0 1 IIAF COc1ccc(/C=C2/C(=O)Nc3cc(NC(=O)NC(=O)c4ccc(OC)cc4)ccc32)cc1 205824136 QLRCMIVXNZZUFX-FYJGNVAPSA-N 443.459 4.158 0 1 IIAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@H]1c1nnc(-c3ncccn3)n1C2 215908956 FCWVNMGJKGGYLS-FZMZJTMJSA-N 448.836 4.157 0 1 IIAF Cc1cccnc1Nc1ccc2c(c1)[C@@]1(CCOC(N)=N1)c1cc(Cl)nc(F)c1O2 222051822 BAKXSXKEYHDFGY-NRFANRHFSA-N 425.851 4.405 0 1 IIAF CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(O)c3cccc(Cl)c3n2)c1O 299826171 FNWGLVVCYQHNDZ-UHFFFAOYSA-N 428.297 4.274 0 1 IIAF O=C1Cc2cc(Nc3nc(-c4ccc(OC(F)(F)F)cc4)c4nc[nH]c4n3)ccc2N1 299838774 NZSTZLWREROYGG-UHFFFAOYSA-N 426.358 4.157 0 1 IIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299874963 CGDDSHZDVKMOFA-BOFPYLFWSA-N 425.287 4.111 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(C3(c4ccc(O)cc4)CCOCC3)nc2c1 586913492 PKXLHPWQCGGGLU-UHFFFAOYSA-N 445.313 4.304 0 1 IIAF COC(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586960564 NCTGFXXTOGXSLR-NQERJWCQSA-N 439.537 4.044 0 1 IIAF CC(C)(C)OC(=O)NCC(=O)CCc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O 586988891 SFUQKLIFLXTPGP-UHFFFAOYSA-N 432.476 4.178 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(I)cc3[nH]2)C(F)(F)C1 587132859 WFBLSTQTNOZVGW-JTQLQIEISA-N 449.239 4.137 0 1 IIAF CCn1cc([C@]2(/C=C\N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1 587342565 OFFGAUDCVNWYMF-VPHVAALZSA-N 435.499 4.386 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C(=O)O)(c1sc(-c3ccc(C)n3C)nc1C)CC2=O 587493876 IHQUMJRUXZBMML-QHCPKHFHSA-N 440.521 4.369 0 1 IIAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1O[C@H](C)C(=O)O 587521746 JXTXYAQDIZYRDC-YJYMSZOUSA-N 426.465 4.141 0 1 IIAF CCCn1cnc2c1c(=O)n(CCCc1c(C)[nH]c3ccc([C@H](C)CC)cc13)c(=O)n2C 587641863 IBDMISGCBAODNA-MRXNPFEDSA-N 435.572 4.243 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(c2ccc(Br)cc2)N1 587679518 MHKOWFNAWODHIM-DYZYQPBXSA-N 429.127 4.121 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2(CN3CCOCC3)CCCCC2)N1 587769306 AINFYWZNZAJYGD-MGPUTAFESA-N 425.386 4.446 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1C(=O)[C@@H]2C(=O)C1CC1 587824794 YRMZMOVOSSYWFX-ITNPVFTCSA-N 428.301 4.158 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Nc1ccc(S(C)(=O)=O)cc1 587863941 UBHHTIHXXJZNFU-UHFFFAOYSA-N 439.415 4.061 0 1 IIAF CN1CCN(CCCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618009822 KVOBCFKUQMHVSH-UHFFFAOYSA-N 431.628 4.031 0 1 IIAF COc1ccc(-c2nn(C(=O)c3cccs3)cc2[C@H]2NCCc3ccc(O)cc32)cc1 963331525 ZKYRJWMGKNDMND-QHCPKHFHSA-N 431.517 4.249 0 1 IIAF Cc1cccc2c1[C@@H](c1cnn(-c3ccccc3)n1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903653 CWDZKFCERFJXNI-AUSIDOKSSA-N 448.523 4.302 0 1 IIAF Cc1cccc2c(=O)n(C)c(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nc12 1857542951 PZEXKWBYIMIAIK-UHFFFAOYSA-N 430.533 4.369 0 1 IIAF COc1ccc([C@H]2SCC(=O)N2NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1 1857557469 MLUDNDZSARTNFM-MRXNPFEDSA-N 434.930 4.269 0 1 IIAF C[C@@H](NC(=O)c1ccc2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)c2c1)c1ccccc1 1857579841 CKXYLBHHSLGLIB-OAHLLOKOSA-N 434.521 4.092 0 1 IIAF CC1=C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2cnccc2[nH]1 2356287005 VNQHUWURFAZTGR-OTWHNJEPSA-N 440.588 4.362 0 1 IIAF O=C(O)C[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@H]1Cc1nc2cnccc2[nH]1 2356539493 QCNPHVQTVFHFCS-JKSUJKDBSA-N 432.446 4.132 0 1 IIAF C[C@@H]1CN[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356595310 BEGKBLQBGOVHNM-JZVAOLOBSA-N 431.661 4.338 0 1 IIAF Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1 578997 ISNHZTGWQYYHNX-LJQANCHMSA-N 440.546 4.179 0 1 IIAF COC(=O)[C@@H]1CCC(=O)N1[C@@H](c1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 1654621 JVSZCAMFRJWINK-RDPSFJRHSA-N 449.503 4.119 0 1 IIAF COc1ccc(CCNc2ncnc3sc(C(=O)N4CCCCC4)c(C)c23)cc1OC 11995626 FXGDJHUIHNFPRQ-UHFFFAOYSA-N 440.569 4.298 0 1 IIAF COc1cc2c(cc1OC)[C@@](C)(CCCN1CCN(c3ccccc3OC)CC1)OCC2 27890099 RNDUJEIRLOKMCM-AREMUKBSSA-N 440.584 4.103 0 1 IIAF CC[C@@H](/C=C/C(=O)OCCN(C)C)[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 33970724 IJRWRMFNPYXLPH-YCTGPLMBSA-N 433.633 4.236 0 1 IIAF O=C1OCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1 40896899 WJHNHOUMKXMLGR-UHFFFAOYSA-N 439.537 4.384 0 1 IIAF Nc1n[nH]c2c1S(=O)(=O)c1ccc(Cl)cc1N2c1ccc(Br)cc1 40943533 QPBNMJVLZBQYQP-UHFFFAOYSA-N 425.695 4.024 0 1 IIAF CN(C)CCNC(=O)C(CN)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1 66078686 FNXFJUOOAZHTFL-UHFFFAOYSA-N 439.603 4.401 0 1 IIAF C=Cc1ccccc1Cn1nc(C)c(CN(C)C[C@H](O)COc2ccc(OCC)cc2)c1C 72181700 QNELBWWOJJNNKD-DEOSSOPVSA-N 449.595 4.462 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C(C)(C)C)cc1 73223368 RVYSGEXWPGHSKN-INIZCTEOSA-N 434.606 4.220 0 1 IIAF CNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc12 84616420 FEPKNBFNXRIIAB-UHFFFAOYSA-N 430.350 4.294 0 1 IIAF CC1(C)CC(=O)[C@H]2C(=Nc3[nH]n(-c4ccccc4)c(=O)c3[C@H]2c2ccc3c(c2)OCO3)C1 169691060 CUKGVXMIIDWBAD-LEWJYISDSA-N 429.476 4.118 0 1 IIAF CC(C)CSc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707438 PEIKPNCLDVYEAI-SFHVURJKSA-N 434.565 4.362 0 1 IIAF C[C@H](NC(=O)C(F)F)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709459 IURMCPJTERHDBJ-WFASDCNBSA-N 429.389 4.200 0 1 IIAF CCCn1cc(-c2cnc3ccc(N(CCN)c4cc(OC)cc(OC)c4)cc3n2)cn1 204171228 WNLHGAXRRIMFGV-UHFFFAOYSA-N 432.528 4.017 0 1 IIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(-c3ccnc(F)c3)cc12 223890595 MXGKIAXWSDJQEC-DEOSSOPVSA-N 443.413 4.178 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(Cl)cc2F)cn1 226125311 GBVGVZWPJUJRID-NVGCLXPQSA-N 448.861 4.311 0 1 IIAF CO[C@@]12C[C@@H]3CC[C@@H]([C@H](C)c4ccc5c(c41)C[C@H]1[C@H]5CC(=O)[C@H]4C[C@@H](O)CC[C@@]41C)N2C3 238752990 XDTIRYDPOHJNEC-FSBROTEPSA-N 435.608 4.483 0 1 IIAF O=[S@](CCCc1nc2ccnc(Br)c2[nH]1)c1ccc(Br)cc1 586958136 DEDFEGDZOLBEOJ-JOCHJYFZSA-N 443.164 4.223 0 1 IIAF CCS(=O)(=O)c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586983644 AARQSGSCJUPHLD-IBGZPJMESA-N 448.386 4.304 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(Br)c(F)c4[nH]3)cc12 587039685 ZZUKMPIQQVEAKK-MRVPVSSYSA-N 436.310 4.212 0 1 IIAF COc1cc2c3c(c1)O[C@](CS(=O)(=O)c1ccc(Cl)cc1)(C(C)(C)C)[C@@H](C2)C3=O 587451522 YYGQDOKPERXAMN-JTSKRJEESA-N 434.941 4.355 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594742 IKCSRDBUZMCJKB-NVQXNPDNSA-N 446.455 4.080 0 1 IIAF O=C(c1ncccc1Br)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654578 VAKRDRGMYKSTOM-UHFFFAOYSA-N 442.219 4.188 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)(c2ccc(Br)cc2)N1 587679515 MHKOWFNAWODHIM-BTDLBPIBSA-N 429.127 4.121 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c(N3CCN(C)CC3)c2)N1 587719109 OVKWQXQGNBFQGK-YEJXKQKISA-N 436.344 4.103 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC(N)=O)c3ccccc23)N1 587755257 HHHAPRQIUGRUBG-GTJPDFRWSA-N 430.321 4.042 0 1 IIAF C[C@H]1C[C@@H](C)CN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2ccccc2)C1 653720245 GSCHOFUBWXSAGK-GLDPYIMESA-N 443.547 4.449 0 1 IIAF COc1ccc2c(c1OC)[C@](c1ccc(F)cc1)(C1CCN(C(C)=O)CC1)N(C)[C@H](C)C2 962632056 OLZQIKGRSFNZPQ-QUGAMOGWSA-N 440.559 4.221 0 1 IIAF CCn1ncc(-c2nn(-c3ccccc3)cc2[C@H]2NCCc3c2c(C(C)C)nn3C)c1C 962921417 NONKPADQUJDXSD-RUZDIDTESA-N 429.572 4.156 0 1 IIAF Cc1c([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)[nH]c2ccc(F)cc12 963144456 MZOVSNFPPZYCSR-WBVHZDCISA-N 431.489 4.408 0 1 IIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]34CC=Cn3ccnc34)nc(Cl)nc21 963916093 RMOXKYURENOUKS-HSZRJFAPSA-N 447.930 4.143 0 1 IIAF CC(C)(C)NC(=O)N1CCn2c(Cl)c(-c3cccc(C(F)(F)F)c3)c(C(N)=O)c2C1 1772653552 WLQPKUCZADRYAZ-UHFFFAOYSA-N 442.869 4.250 0 1 IIAF CC(C)(O)[C@H](O)CC[C@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1 1857580694 JYXCVFIUDLCRRM-FBLLAGFSSA-N 426.509 4.094 0 1 IIAF O=C(O)C[C@@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(F)c1 1857598412 ZXOXNDAOKAWEEQ-OAQYLSRUSA-N 436.487 4.223 0 1 IIAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356594216 MQGVVZAELVVNOC-COQOPGCDSA-N 446.720 4.249 0 1 IIAF Cc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)c1cc3ccccc3oc1=O)CC(=O)N2 2724285 FNNMJEABMDGNCB-XMMPIXPASA-N 442.446 4.424 0 3 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 772046 IPTMEUGEMNXEDD-UCLAIMLFSA-N 425.287 4.111 0 1 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 3813890 MVJLKROLFXCBIB-IEYOOLRKSA-N 426.619 4.073 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4053498 BWNKEXIHGCDTOX-RSEQLOHWSA-N 430.504 4.027 0 1 IIAF CC1(C)C[C@H](NC(=O)c2cccs2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 12531563 BNNRORYFOLCHRO-WJNSRDFLSA-N 432.630 4.217 0 1 IIAF biogenic COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCCCC2)C1 13756917 GOKWZHYWRXDYNW-KRWDZBQOSA-N 433.980 4.082 0 1 IIAF C[C@H](NC(=O)[C@@H](CSC(=O)C12CC3CC(CC(C3)C1)C2)[C@H](C)c1ccccc1)C(=O)O 26022247 VEULSNXBSOEGHO-JJZKLFOQSA-N 443.609 4.472 0 1 IIAF COc1ccc(CNc2nc(N[C@H](CO)Cc3ccccc3)nc3c2ncn3C(C)C)cc1 26646855 BQECPFATXHNFMF-FQEVSTJZSA-N 446.555 4.043 0 1 IIAF COc1ccccc1-c1csc(N2CCC[C@@H]2C(=O)NCCc2ccccc2F)n1 82195683 YYBRIKXHKFWYOQ-HXUWFJFHSA-N 425.529 4.286 0 1 IIAF C[C@H]1CC[C@@]2(C)N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 85648664 WAFHFVWZCJNBKL-KXFUEVFESA-N 443.672 4.276 0 1 IIAF biogenic,in-vitro O=c1[nH]c2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1 95556802 LROJLXGQKUBROL-UHFFFAOYSA-N 435.355 4.144 0 1 IIAF CCOC(=O)C1=CN(c2ccccc2OC)C=C(C(=O)OCC)C1c1ccc(OC)cc1 95587776 GLMPQDFQCQPKNN-UHFFFAOYSA-N 437.492 4.202 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@@H](CO)N3)c1 95878627 SNXJRGXCCHJEEZ-NQHRYMMQSA-N 432.495 4.491 0 1 IIAF Cc1ncc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)nc1NCC1CCOCC1 115457320 DBASVPRWFZOBPP-CALCHBBNSA-N 430.984 4.021 0 1 IIAF C[C@H]1CCC[C@@H](CN(C)C(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)N1 169329604 RYAIODPETANOEO-STQMWFEESA-N 442.400 4.171 0 1 IIAF COc1nc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 225116126 ZCYCWLVIBMXBCN-UHFFFAOYSA-N 432.914 4.216 0 1 IIAF C[C@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 257791954 ZPTJKUUQUDRHTL-NSHDKXOYSA-N 430.677 4.304 0 1 IIAF CN(CCCc1ccc2c(c1)[C@H](Cc1ccc(F)cc1)[C@@H](N)CC2)S(=O)(=O)CC1CC1 473200822 CZZNQFJVVGAYKS-DQEYMECFSA-N 444.616 4.030 0 1 IIAF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(CN5CCOCC5)cc4[nH]3)ccc12 586918554 ODORFYDPUREMHO-UHFFFAOYSA-N 447.535 4.423 0 1 IIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587230992 KYQNVNGSMNDVEA-QWRGUYRKSA-N 448.283 4.381 0 1 IIAF C[C@]1(c2ccc(N3CCOCC3)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337908 MVNWJYKDMZPKCM-UKILVPOCSA-N 434.467 4.037 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc3c(cc2nc1O)OCO3 587585870 HWKNKCNVQAWSSM-NZQKXSOJSA-N 429.384 4.078 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2c3c(c1O)CCCN3CCC2 587586422 CEQOPBTWAMVXBG-RLWLMLJZSA-N 429.472 4.500 0 1 IIAF CCOc1ccc(-c2nn(C(=O)Cc3cccn3C)c(=O)c3ccccc23)cc1OCC 587668711 FTSOICAOBWGAGE-UHFFFAOYSA-N 431.492 4.082 0 1 IIAF COc1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccnc1Br 587682104 MLUMYLSTCWPLQL-XLKFXECMSA-N 430.115 4.378 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)C(F)(F)Br)N1 587706132 OWZDRJLEFJDYFS-FUXBKTLASA-N 429.074 4.285 0 1 IIAF CCN(c1ccc(-c2csc(-c3ccnc(OCC4CC4)c3)n2)cc1)S(C)(=O)=O 587922260 AACNDWWORPOGGO-UHFFFAOYSA-N 429.567 4.447 0 1 IIAF CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cccc(F)c1 653799599 OEMQARURTNJNIB-UHFFFAOYSA-N 448.604 4.287 0 1 IIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)n1)c1ccc(F)cc1 1772639975 WZECPHPVRLRGHA-UHFFFAOYSA-N 438.547 4.134 0 1 IIAF COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)c(F)c1F 1857604590 GQSIJIZTJDSDQV-UHFFFAOYSA-N 439.300 4.170 0 1 IIAF O=C(Cc1ccccc1)N1N=C(c2ccc(OC(F)(F)F)cc2)C[C@]1(O)C(F)(F)F 1857637757 VNDCGKBPYSOWPM-KRWDZBQOSA-N 432.320 4.015 0 1 IIAF COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3OC)c(O)nc2c1 13570834 IDDLKAOKWZKTAP-LJQANCHMSA-N 437.496 4.171 0 3 IIAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccoc2)ccc1OC 767876 ODOKIDWISUPGSS-ISKFKSNPSA-N 434.492 4.138 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4055417 XFRLXQYMRBYBAW-FBPBVXOASA-N 442.943 4.250 0 1 IIAF CSCC[C@H](NC(=O)c1ccc(/C=C/c2cnc[nH]2)cc1-c1ccccc1C)C(=O)O 27765076 STYWCLSYFHKEDV-GLJAUCNMSA-N 435.549 4.492 0 1 IIAF CCc1ccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)cc1 36159990 HGNFVFHSIKQWQB-VQTJNVASSA-N 429.582 4.316 0 1 IIAF CC(=O)N[C@H](c1ccccc1)[C@H]1CCN(C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 40394348 MKJHYFAQGOCSLS-JYFHCDHNSA-N 433.596 4.107 0 1 IIAF CCCCN(Cc1cccc(Cl)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40406624 LFZSLJJHJDVWCW-JOCHJYFZSA-N 434.918 4.400 0 1 IIAF Cc1cccc2nc(-c3ccc(-c4cccc(CN5CCN(CCO)CC5)c4)cc3)[nH]c12 45192083 OJGHQNBBENXVLV-UHFFFAOYSA-N 426.564 4.315 0 1 IIAF CC(C)(CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21)OC=O 72284235 DCWVGNAHABDVDS-INIZCTEOSA-N 425.481 4.100 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1F 82197104 SILMGHPEKLOYQH-VQPSNUGVSA-N 438.543 4.027 0 1 IIAF COc1nc(/C=C/c2ccc(O)c(N(C)C)c2)cc(/C=C/c2ccc(O)c(N(C)C)c2)n1 84689475 FTJJGXKGYZEUOT-JMQWPVDRSA-N 432.524 4.369 0 1 IIAF O=C(NN1C(=O)CS[C@H]1c1ccccc1Cl)c1cc(-c2ccc(Cl)cc2)n[nH]1 84690117 BSADIEYFXYIFGY-IBGZPJMESA-N 433.320 4.303 0 1 IIAF CC(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 100420043 HGUUOHWKCPBRDE-UKIBZPOASA-N 427.900 4.366 0 1 IIAF CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3)CC2)nc2ccccc12 100579563 FAIMGWSOSCFGRU-WKILWMFISA-N 425.483 4.127 0 1 IIAF O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CCc1ncccn1 206196810 YZGBBHDEHMTBKB-UHFFFAOYSA-N 429.398 4.120 0 1 IIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 586945771 LOLLMFVWWSDXPD-CYBMUJFWSA-N 440.352 4.302 0 1 IIAF COc1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2n1 586956540 NLNKAFDQYMDCJS-UHFFFAOYSA-N 440.912 4.038 0 1 IIAF Cn1nc(-c2nc3nc(Cl)c[nH]c-3n2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130309 KRMMOIJCMSHOFY-UHFFFAOYSA-N 427.802 4.175 0 1 IIAF Brc1cc2nc(/C=C/c3cccc(I)c3)[nH]c2cn1 587185123 XJGHXDZJDLZLAR-SNAWJCMRSA-N 426.055 4.495 0 1 IIAF CCOC(=O)C[C@]1(c2nccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587372867 GQTRZSWNAPVBHO-KNQAVFIVSA-N 427.453 4.195 0 1 IIAF CC[C@]1(c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)CC(=O)c2cc(C)cc(N)c2O1 587390982 TYPFHMKTWBUTKM-HSZRJFAPSA-N 428.485 4.219 0 1 IIAF NS(=O)(=O)c1cc([C@@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1Cl 587532154 NOLKEWFNOIYGDF-QFIPXVFZSA-N 431.941 4.137 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)NCCCc2ccccc2)N1 587751920 BSJKWEWEGDLCAL-NYHFZMIOSA-N 433.365 4.477 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CCCN2C(=O)c3ccccc3C2=O)N1 587761614 QMADWAIAQYVBJO-HXPMCKFVSA-N 431.305 4.240 0 1 IIAF COc1nc(C)c(Nc2nc(Cl)cn([C@H](COc3ccccn3)C3CC3)c2=O)cc1C 653851679 ZGUNQCSHYSFNJO-QGZVFWFLSA-N 441.919 4.086 0 1 IIAF CCc1cc(=O)oc2cc(OC[C@@]3(C)NCCc4cnc5c(OC)cccc5c43)ccc12 963040366 WPUFYFGJHDXDJD-AREMUKBSSA-N 430.504 4.352 0 1 IIAF Cc1nc(C(F)(F)F)ncc1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963188223 VYFNXKFJUALFAU-STQMWFEESA-N 439.743 4.164 0 1 IIAF CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]1C2 963241873 OFEJECGJOSUSBV-UQPARCOOSA-N 428.573 4.269 0 1 IIAF COc1ccccc1-c1cn(CCn2c(=N)sc3cc(OC(F)(F)F)ccc32)nn1 1857629042 UFHUYMCYUOICGD-UHFFFAOYSA-N 435.431 4.048 0 1 IIAF COc1cc2c(Nc3cccc(I)c3)ncnc2c(OC)c1OC 1857636977 XZEIJLOAIRESEV-UHFFFAOYSA-N 437.237 4.004 0 1 IIAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@H]1O 2356428554 PLOMOPYTWRTKLB-UOAPUEHGSA-N 446.625 4.157 0 1 IIAF CC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(C)[C@@H]2CC=C3CO[C@H](O)[C@@H]3[C@H]12 2356655024 UITHWVGXMVBRMY-MXSGOADUSA-N 430.585 4.277 0 1 IIAF CN(C(=O)c1cccc(NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1)C1CCCC1 61958641 KPPZZSWFKRLWHZ-SFHVURJKSA-N 429.561 4.287 0 3 IIAF COc1ccc(-c2noc(-c3ccccc3)c2C(=O)N[C@H](CO)Cc2ccccc2)cc1 774019 XLCXNJITUXZAMS-NRFANRHFSA-N 428.488 4.351 0 1 IIAF Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCC4CCC(C(=O)O)CC4)c(C)c3cc12 2103505 FWLLEWNFSNSKFX-UHFFFAOYSA-N 439.508 4.404 0 1 IIAF biogenic O=Cc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 29047495 OYLMWOTWWNLJDR-DEOSSOPVSA-N 435.430 4.003 0 1 IIAF C[C@@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O 43014214 XHTRUFHCZQQMOM-LBPRGKRZSA-N 438.833 4.408 0 1 IIAF C1=C/COCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC/1 95579238 WMUXXPHPNKQBBA-OWOJBTEDSA-N 444.535 4.327 0 1 IIAF [C-]#[N+]c1ccc2ccn(S(=O)(=O)c3cc(OC)c4c(c3)c3c(n4C)C[C@H]4CC[C@@H]3N4)c2c1 96175375 MEXDRXJRUIRVSR-APWZRJJASA-N 446.532 4.279 0 1 IIAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@@H]2c2ccccc2Cl)c1 103185145 BVIBVRVHQQEKFC-QGZVFWFLSA-N 441.734 4.030 0 1 IIAF Oc1c2nc3ccc(Cl)cc3c-2ncn1CCCN1CCN(C2CCCCC2)CC1 103903848 VAHHOSGCFTVVGY-UHFFFAOYSA-N 427.980 4.236 0 1 IIAF O=C(CC1CCCC1)N1CC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166960602 SSGHMRINNAJBJV-QHCPKHFHSA-N 434.540 4.189 0 1 IIAF CCC(C)(C)C(=O)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707378 SMRMUIJPCGQPMT-IBGZPJMESA-N 444.535 4.233 0 1 IIAF COc1ccnc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1 206196153 RWBQGVRNLZAJDM-UHFFFAOYSA-N 445.397 4.086 0 1 IIAF Cc1cc(C)c(-c2nc([C@H](C)O)[nH]c2C)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1 219067177 HAVRAZYRGLYPHG-KRWDZBQOSA-N 432.499 4.248 0 1 IIAF C/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@]23CC[C@@](C)(C(=O)O2)[C@@]13C 238731069 DDLXTPPSPUGDIW-LRGVLRRGSA-N 442.508 4.274 0 1 IIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(C(=O)O)c3[nH]2)C[C@@H](C)O1 586968159 KTJHDUGOUSWWQZ-ZIAGYGMSSA-N 449.536 4.110 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cccc(O)c2[nH]1 587217453 CQZMOXYGAZHYEE-KRWDZBQOSA-N 425.485 4.358 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cncc(I)c2)N1 587733657 PGQLVUDPPHGFNU-VXJOIVPMSA-N 447.089 4.211 0 1 IIAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cccn1 587757202 GGBCAVHJWANACP-LRTDBIEQSA-N 430.321 4.465 0 1 IIAF O=C(c1nnn(Cc2ccccc2)c1-c1cccnc1)n1nc2cc1Oc1ccc(F)cc1-2 587876317 QUNMHVQWMXWBJN-UHFFFAOYSA-N 438.422 4.185 0 1 IIAF O=C(c1noc(-c2ccccc2)n1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1 653727807 IIZXIWSILMFITC-UHFFFAOYSA-N 432.524 4.016 0 1 IIAF COc1cc2c(cc1OC)[C@@](CC1OCCO1)(c1ccc(OC(C)C)cc1)N(C)[C@@H](C)C2 962626944 KDZGNSHQJLAUEE-HFJWLAOPSA-N 441.568 4.374 0 1 IIAF C[C@]1(c2cc(CN3CCCC3)cs2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962706156 WOFJHZVBXRWNAU-XLIONFOSSA-N 442.478 4.364 0 1 IIAF Cc1[nH]c([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(C)c1CCC(=O)O 962965233 ZUOMAFHOCGYPJI-OAQYLSRUSA-N 436.474 4.408 0 1 IIAF C[C@@H](CO)CC[C@@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356536242 HJMSZKKOQIZOLJ-ACZFVWKVSA-N 434.661 4.303 0 1 IIAF CC(=O)N(C=O)CCCN(CCCN1CCCCC=CCCCCCCCC1)C(C)=O 2356688407 ZFZFCJKAVAZBMY-UHFFFAOYSA-N 435.653 4.393 0 1 IIAF COc1ccc(-c2nnn3c2[C@H]2c4cc(-c5cccc(F)c5)ccc4CCN2C(=O)C3)cc1 199736578 MUZZJULGGSNWAS-RUZDIDTESA-N 440.478 4.248 0 3 IIAF O=C(NCc1ccco1)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206043805 VRYLPMDLHIINKK-QTZVNIFKSA-N 435.568 4.261 0 3 IIAF Nc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1 3961956 SMZVPTXMPBFWDS-UHFFFAOYSA-N 432.143 4.084 0 1 IIAF CCCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC)cc2)cc1 13473896 REQKXASGXDPANT-QHCPKHFHSA-N 425.573 4.021 0 1 IIAF COc1ccc(-c2c(F)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1 13493230 REKRGVZBVHCWOL-UHFFFAOYSA-N 428.895 4.471 0 1 IIAF CCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1 49013848 SNMXKCDQIXPZQR-UHFFFAOYSA-N 432.590 4.079 0 1 IIAF Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CCC4)C(F)(F)F)c23)cn1 72125779 QRTDJXYSBUIPST-LJQANCHMSA-N 442.445 4.358 0 1 IIAF COc1cc2nc(NCCCCCO)nc(NCCc3ccc(F)cc3)c2cc1OC 82130341 HANSUBDDEBQNEM-UHFFFAOYSA-N 428.508 4.015 0 1 IIAF O=C(Nc1nc(CCOCc2ccccc2)cs1)c1cc(F)cc(N2CCOCC2)c1 82158000 ORXYHMIRKQDNJQ-UHFFFAOYSA-N 441.528 4.130 0 1 IIAF CSCC[C@H](NC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1)C(=O)O 84466397 NLMSCZGXLFFYDI-IBGZPJMESA-N 433.533 4.174 0 1 IIAF C[C@H](SC1=NS(=O)(=O)c2cc(I)ccc2N1)c1ccccc1 95583778 VRZUHMRWCOJCFX-JTQLQIEISA-N 444.319 4.256 0 1 IIAF O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCC1 95894175 KASHRDFLOYCCQB-BHDDXSALSA-N 439.943 4.238 0 1 IIAF Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3Cc2ccccc2)nc1 142235573 ZGTPQWKCFJTKSE-UHFFFAOYSA-N 448.530 4.483 0 1 IIAF CCCCCCC(=O)[C@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195282341 FCHDEYAUSQPNNT-OTBXFBBZSA-N 437.580 4.176 0 1 IIAF O=C(NC[C@H](c1cnc(C2CC2)nc1)N1CCC(F)(F)CC1)c1c(F)cccc1Cl 207676727 IHDBOBNECYYTAS-QGZVFWFLSA-N 438.881 4.349 0 1 IIAF COc1cccc(-c2nccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)c1 261193270 ZYOGYNMKYOMFLB-GAJHUEQPSA-N 432.524 4.007 0 1 IIAF Cc1noc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)n1 299861986 IYFIEJRWVMLGOG-DFYNNNJYSA-N 437.454 4.374 0 1 IIAF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COc4ccccc4)[C@@H](C2)N(C)CC[C@]315 473162775 LOTNYJOVNDWLCA-RWIYKNQESA-N 447.575 4.219 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc(S(=O)(=O)NC)cc3)o1)CC2=O 587485862 JSGNAZVZRZLIAM-JOCHJYFZSA-N 441.505 4.219 0 1 IIAF CCOC(=O)COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587590669 ACWTVUPQARFSRZ-RCZVLFRGSA-N 434.444 4.211 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCNc3nc(Br)ccc32)N1 587681051 KBBDIJZNVOZJTD-HUTHGQBESA-N 441.142 4.339 0 1 IIAF COC(=O)COc1c(C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C 587791365 HTMJXNHXQIYWRZ-RNODOKPDSA-N 436.321 4.380 0 1 IIAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@@H](C)C(=O)O 587797882 YIONIQJPPKIWQK-FDMGOTLNSA-N 438.293 4.072 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(C[C@]3(CC)CC(=O)c4ccccc4C3)[nH]c2c1 587962208 VVWWWXVOVVOCLR-DEOSSOPVSA-N 439.581 4.409 0 1 IIAF CSc1ccc([C@@]2(CCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)c(Cl)c1 963033208 QIJSYDQQFYJNNM-MCMMXHMISA-N 430.957 4.224 0 1 IIAF CC[C@@H]1C(=O)C[C@H]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@H]3CCC[C@@H]1[C@@H]32 211060434 AVXTVDHUZDMTGM-NBZNJJEASA-N 429.504 4.500 0 3 IIAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)N[C@@H]1CCCC[C@@H]1O 773898 CWWVJKNCCIYFEL-UXHICEINSA-N 436.508 4.449 0 1 IIAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055070 BPDFCFXCLFQRAJ-LJHODMEESA-N 425.287 4.111 0 1 IIAF COc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1 13736217 QFNKNYNBWSXTJK-QHCPKHFHSA-N 428.488 4.261 0 1 IIAF O=C(c1ccncc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2cc3ccccc3s2)c1=O 25426972 PHOBRSJCEWIOFL-APWZRJJASA-N 427.529 4.385 0 1 IIAF biogenic O=CNc1cc([C@@H](O)CNCCc2ccc(OCCCCc3ccccc3)cc2)ccc1O 28370655 RBOFECQTQOPLLJ-MHZLTWQESA-N 448.563 4.228 0 1 IIAF O=C(O)c1cc(CN2CCc3ccccc3[C@@H]2c2ccccc2F)c2ccccn2c1=O 43207353 XZJFLYUQOIFSKZ-XMMPIXPASA-N 428.463 4.285 0 1 IIAF CCN(CC)CCOc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl 71340584 BBLNJHMMYVVYSY-UHFFFAOYSA-N 435.359 4.302 0 1 IIAF CCCC(=O)OCC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 72172327 SGBDWEQJXGXPOY-QHCPKHFHSA-N 448.519 4.255 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2cccnc2)nc2c(NCCc3ccccc3F)ncnc21 82180724 JIFWDUZTXYBTJT-FQEVSTJZSA-N 445.546 4.166 0 1 IIAF O=C(c1ccccc1Cl)N1C[C@H]2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC[C@H]2C1 96169503 UTWATDQGGKALAL-SUMWQHHRSA-N 438.833 4.364 0 1 IIAF Nc1ncc(-c2ccc(C3(c4noc(-c5cccnc5C(F)(F)F)n4)CCC3)cn2)cn1 96175514 KCXAJRLJJCJUIV-UHFFFAOYSA-N 439.401 4.055 0 1 IIAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(F)cc3)oc12 100270101 KDGBOKJIJDGQGA-SFTDATJTSA-N 447.418 4.325 0 1 IIAF O=C(Nc1ccc(Br)cc1)[C@H]1C(=O)N[C@]23CCCC[C@H]2[C@@H]1c1ccccc1O3 100901376 PVKFLVAXFFRBMI-FUOQNJDISA-N 441.325 4.196 0 1 IIAF CN1CCN(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC1 145486787 OZDFTKODYAFXHI-FQEVSTJZSA-N 435.549 4.389 0 1 IIAF Fc1cccc(CNc2cccc(-c3cc(NCCN4CCOCC4)ncc3Cl)n2)c1 169703767 MAFBHBCKBGURJC-UHFFFAOYSA-N 441.938 4.292 0 1 IIAF c1ccc2sc([C@H]3CCCN(c4ncnc5cc(N6CCOCC6)ccc45)C3)nc2c1 199424086 YRUOETDSUUBAJI-KRWDZBQOSA-N 431.565 4.460 0 1 IIAF Cc1ccc(Nc2ccc(=O)n(Cc3cccc(NC(=O)OCCCCN(C)C)c3)n2)cc1 206930856 PIXPKKYLGUEHOF-UHFFFAOYSA-N 449.555 4.234 0 1 IIAF COc1cc(Nc2nc3n(n2)[C@H](C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1 299823952 CJXDCAHFYNJPTI-QGZVFWFLSA-N 443.511 4.022 0 1 IIAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587103779 APBASYMCZWOOKB-QGZVFWFLSA-N 444.487 4.454 0 1 IIAF Cc1nccc2[nH]c([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc12 587204909 UTTNXGHSIOYFKB-OAQYLSRUSA-N 444.491 4.367 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(CO)cc2[nH]1 587217895 FIIYLGQBIJEOHO-IBGZPJMESA-N 439.512 4.145 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cnc(Cl)[nH]c-2n1 587218067 GOCCGVHYBDJIGI-AWEZNQCLSA-N 445.907 4.047 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCc4ccc(C)c(N)c4)[nH]c3c2)cc1 587251117 YRPGLKWPLYDGRM-UHFFFAOYSA-N 436.537 4.048 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2cccc3ccccc23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441551 LDUXQCCUZGGSBW-FQRUVTKNSA-N 430.456 4.014 0 1 IIAF O=C(O)COc1ccc(Br)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587495217 BRCYSNUFFVNKPE-IBGZPJMESA-N 431.282 4.498 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(Cc3ccccc3)C(=O)C23CC3)N1 587761279 OZHOSTUZTBMNNX-RCDICMHDSA-N 429.333 4.140 0 1 IIAF CCc1ccc([C@]2(CN3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587774876 PYUVBBJOXNMQSV-HJPURHCSSA-N 447.392 4.261 0 1 IIAF COC(=O)c1cc(Br)c2nc(-c3ccc([C@H]4C[C@H]4C(=O)OC)cc3)[nH]c2c1 587786909 SKNCRUXMVORTAT-ZIAGYGMSSA-N 429.270 4.056 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(/C=C\C(=O)O)=COc1ccccc12 587840941 KTCSDDKDTIZURD-UVIKXALNSA-N 430.273 4.283 0 1 IIAF Cc1cc(C[C@H](N)C(=O)N[C@@H]2CCNc3ccc(Cc4ccccc4)cc32)c(C)cc1O 653708977 AJEOBNISERORCF-UKILVPOCSA-N 429.564 4.143 0 1 IIAF CC(C)(C)OC(=O)Nc1cnc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cn1 962718328 YBKWTLDNVXAVQW-JLTOFOAXSA-N 430.549 4.416 0 1 IIAF Cc1nc2ccc([C@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2s1 963156134 ZXQLCCMEPOVAMW-ZBFHGGJFSA-N 431.539 4.397 0 1 IIAF Cc1c(-c2ccc(N3CC[C@@H]3C(=O)NC(C)(C)C)cc2)[nH]c2cc(F)cc(F)c2c1=O 1772573783 LENMGFCVFDZZFL-LJQANCHMSA-N 425.479 4.275 0 1 IIAF Cc1nc(-c2ccc(F)cc2)c(-c2ccc(NC(=O)NCCN3CCOCC3)cc2)s1 1772588158 TYCRZHXCGVZBLR-UHFFFAOYSA-N 440.544 4.378 0 1 IIAF CC(C)(C(=O)NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)c1ccccc1 1772638911 IPESIZNXIXXPJK-OAQYLSRUSA-N 448.529 4.081 0 1 IIAF O=c1c2nncn2c2cnc(Nc3ccc(NC4CCCC4)cc3)nc2n1C1CCCC1 1857570697 ZOJHDEBLVFVFSH-UHFFFAOYSA-N 430.516 4.047 0 1 IIAF Clc1ccc(OCc2cn(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)nn2)cc1 1857593682 BAPRFBWSRGLZPY-UHFFFAOYSA-N 443.898 4.406 0 1 IIAF Cc1cc2c(cc3c(SCC(=O)N4CCN(c5ccccc5)CC4)nnc(C)n32)s1 1857632578 SEWPUPPSZSAELH-UHFFFAOYSA-N 437.594 4.002 0 1 IIAF O=C1C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2cn(Cc3ccc(Cl)c(Cl)c3)nc2N1 1911580875 NJUQSLFZVGWISL-HXUWFJFHSA-N 447.709 4.472 0 1 IIAF Cc1ccc2nc(C[C@@H]3CN(C(=O)c4ccc(Cl)cc4)CC[C@H]3CC(=O)O)[nH]c2c1 2356305791 GQGJKZALGAMOBP-DLBZAZTESA-N 425.916 4.320 0 1 IIAF CC(=O)C[C@@H]1OC(=O)C2=C1[C@H](C=COC(=O)C=C(C)C)[C@@]1(C)CC[C@@H](C(C)(C)O)[C@H]2C1 2356486298 MVUDXFSQXGOIMY-WRJGPDOXSA-N 430.541 4.034 0 1 IIAF O=C(NCc1cccc(Br)c1)[C@H]1CC(c2ccccc2C(F)(F)F)=NO1 12466660 AVIKCXNNUXIQJP-MRXNPFEDSA-N 427.220 4.277 0 3 IIAF O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)cc1Cl 95565979 XSLQZKHCSLBRLZ-UHFFFAOYSA-N 433.339 4.116 0 3 IIAF CN(C)C(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 4081352 OKZMQNCLNIQMGS-RDJZCZTQSA-N 425.685 4.422 0 1 IIAF CCS[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O 12358299 LABQGOAHNVOQRG-SFHVURJKSA-N 441.471 4.393 0 1 IIAF CC(C)=CC[C@@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@@H](C)CO 14711659 ZKKGYEOMZNZTOJ-NPGVVQFXSA-N 442.508 4.359 0 1 IIAF COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H]3c3ccccc3OC)CCC(=O)N2)cc1 14991252 ZAZKNQZFMSWLJR-BKMJKUGQSA-N 436.552 4.039 0 1 IIAF C[C@](O)(Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 23360885 JUOTXFDGIKRFRE-LJAQVGFWSA-N 444.619 4.404 0 1 IIAF CCCC[C@H](Oc1ccccc1)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 26985524 MOCXCBDWCDVKND-SZYWJJAASA-N 446.584 4.100 0 1 IIAF COc1ccc(CCCCOC(=O)[C@@H]2CCCCN2C(=O)C(=O)C2CCCCC2)cc1 27557937 JEIJIIJQXIVPHV-QFIPXVFZSA-N 429.557 4.092 0 1 IIAF CC(C)c1cc(C[C@H](O)/C=C/[C@H]2CCCC(=O)N2CCCCCCC(=O)O)ccc1O 28477496 NPWDFAYLBDONHS-DDVDASKDSA-N 431.573 4.391 0 1 IIAF COc1ccc(CCCN2C=CC=C3C2=Nc2ccc(Cl)cc2S(=O)(=O)N3C)cc1 28638240 OQKABLKSRSIQAF-UHFFFAOYSA-N 443.956 4.359 0 1 IIAF Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3nccnc3c2)n1 28656336 DUXFZIXVZHHJRV-UHFFFAOYSA-N 435.491 4.101 0 1 IIAF CN(C)CCN[C@H](CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 40566873 YPCQIVRCIHARGF-GOSISDBHSA-N 447.423 4.347 0 1 IIAF OCCN1CCN(Cc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)CC1 45202923 KGSIRZKSSUNYLU-UHFFFAOYSA-N 430.527 4.146 0 1 IIAF COC[C@H](C)Oc1cc(CCc2c(F)cccc2F)cc(C(=O)Nc2ccn(C)n2)c1 95597931 KMSVOHJWASFHPW-HNNXBMFYSA-N 429.467 4.150 0 1 IIAF COC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C/C=C\I 169306691 NHXMCNVSIJECMD-QUXKXLPXSA-N 445.728 4.398 0 1 IIAF COC(=O)c1cccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1 261104078 HCLHQXIKECFBKI-MJYHFZCJSA-N 426.557 4.431 0 1 IIAF S=C1NN[C@@]2(N1)[C@H]1CCC[C@H]2[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 299846409 OUVALOWJDMPOEB-VDRZXAFZSA-N 433.408 4.474 0 1 IIAF O=C(c1ccccc1)N1CCN([C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)CC1 584629693 MDEXLPHLSQYFNR-QHCPKHFHSA-N 441.531 4.042 0 1 IIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(Br)cc2[nH]1 586946463 YLNGVTNAIJFODB-UHFFFAOYSA-N 438.328 4.125 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(CCO)cc3[nH]2)c1 587050605 YOADBSMDJBNQCB-UHFFFAOYSA-N 428.920 4.061 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccc(OC)cc3I)nc2c1 587178653 HWTRZQIVOSMGJN-UHFFFAOYSA-N 442.640 4.283 0 1 IIAF CCOC(=O)c1nocc1[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347080 OEJCBLNMOKHIQB-YKSBVNFPSA-N 437.423 4.360 0 1 IIAF COCCCOc1cc(Br)ccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587412965 KYDHKFHKCWVAPN-IIBYNOLFSA-N 433.298 4.362 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cnn(C3CCN(C(=O)OC(C)C)CC3)c1)CC2=O 587475999 NYLPAPARVJNNBW-QFIPXVFZSA-N 441.528 4.430 0 1 IIAF O=C1C[C@H](c2ccc(N3CCN(CCO)CC3)cc2Cl)Oc2c1ccc1c2CCCC1 587506835 PMNPYIZRIVIQBI-XMMPIXPASA-N 440.971 4.040 0 1 IIAF CC(C)(C)c1ccc(OCn2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)n2)cc1 587653506 XOKORVQXFOMBHN-UHFFFAOYSA-N 436.899 4.269 0 1 IIAF COC(=O)c1cc2c(NC(=O)C3CCCCC3)cccc2n(Cc2ccc(OC)cc2)c1=O 1857745034 WLBIQCNYNCBMBC-UHFFFAOYSA-N 448.519 4.364 0 1 IIAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccsc4)nc3[C@H](C)[C@H]2[C@H]1O 2356594687 YNJHXRZFLYBMEH-UBKMFCEUSA-N 448.654 4.323 0 1 IIAF C[C@@H]1CCc2cc(O)ccc2[C@@H]1C[C@H](CC=C[C@H](O)c1ccc(O)cc1)S(=O)(=O)O 2356820437 FKYAYADRCDHIEW-BBFBFANZSA-N 432.538 4.090 0 1 IIAF CC(=O)OCc1cc(O)c2c(c1C=O)O[C@@](C)(CCC=C(C)CC[C@H](O)C(C)(C)O)C=C2 2356845809 OHUGKIOTCJZLCB-DHLKQENFSA-N 446.540 4.071 0 1 IIAF COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@H]3CCCO3)[nH]n2)c(C)c1 61907478 CWHIWDRQHTULEA-QGZVFWFLSA-N 425.460 4.343 0 3 IIAF Cc1c(OCC(F)(F)C(F)(F)F)ccnc1C[S@](=O)c1nc2cscc2[nH]1 13448733 ZYHWUDMGSQXFIC-HHHXNRCGSA-N 425.404 4.212 0 1 IIAF CCCC[C@@H](Oc1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 26987613 FKWUTGMTXJQTHC-OEZVSARVSA-N 444.568 4.309 0 1 IIAF Cc1oc(-c2ccc(O)cc2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 29546545 SPGJNGNHWZEOTP-FQEVSTJZSA-N 436.489 4.065 0 1 IIAF CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(CC4CC4)nccn23)n1 34948013 GUHUQPHEGAYGKK-UHFFFAOYSA-N 446.530 4.375 0 1 IIAF CCCO[C@H]1C[C@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 40917660 LEVOLEGATXVRNY-QUCCMNQESA-N 428.920 4.239 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2nc(-c3ccc(Cl)cc3)no2)n1 219754099 PEEWKHRIJDGILX-IUODEOHRSA-N 428.880 4.334 0 1 IIAF COc1cccc2c1CCN(C[C@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)C2 219761378 HYGOFDKARDMNLU-QFIPXVFZSA-N 443.547 4.047 0 1 IIAF Cc1c(O)nc(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)nc1C1CCCC1 299841155 YFUOPFXBHQEZMI-UHFFFAOYSA-N 425.938 4.433 0 1 IIAF Brc1cc(/C=C/c2nc3ccnc(Br)c3[nH]2)cc2c1OCCO2 587000841 SFCXVWMAIYKRQG-OWOJBTEDSA-N 437.091 4.425 0 1 IIAF O=C1CC=C(c2nc3cc(Br)cc(Cl)c3[nH]2)NN1Cc1ccc(F)cc1 587163752 OBEPNIMXUMADTO-UHFFFAOYSA-N 435.684 4.396 0 1 IIAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587224369 IHNPNGHNCCVFGQ-SNVBAGLBSA-N 442.235 4.428 0 1 IIAF COC(=O)c1ccc(COc2c(OC)cccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)o1 587405693 YIBARGPYXGGAIL-NRFANRHFSA-N 437.448 4.251 0 1 IIAF CCOC(=O)C[C@@]1(COc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598811 YNULHLQHVYVLJZ-RDGATRHJSA-N 434.444 4.125 0 1 IIAF COc1ccccc1CNC(=O)C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587739293 ANYVYGJEKKWHNP-ASSNKEHSSA-N 435.337 4.053 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587760319 XRXMCMLNYXTLTJ-JEOXALJRSA-N 431.309 4.441 0 1 IIAF Cc1ccc2c(c1)[C@]1(CCCS2(=O)=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587844593 OLUXDPRBBHRCOX-XCLFUZPHSA-N 438.362 4.242 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncccc1-c1nc(C2CC2)no1 587869003 ZZDHFABHTDWTQD-UHFFFAOYSA-N 428.374 4.284 0 1 IIAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1 587928185 XNKZMTPZMANQKR-QGZVFWFLSA-N 431.558 4.153 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12C=C(Br)CCC2 963134158 CWDXCGATJNCBTF-PXAZEXFGSA-N 429.336 4.048 0 1 IIAF CCOc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1N 963190050 NSODXAARJBNOOY-LIRRHRJNSA-N 428.838 4.202 0 1 IIAF CCOC(=O)[C@]1(c2ccc3c4c(cccc24)CC3)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963614228 WVHXXGKRPIDZHY-RKOGDMNLSA-N 431.532 4.297 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)NC21CCN(c2ccc(Br)cc2)CC1 963634613 KYGUOKCEQZLONN-OAHLLOKOSA-N 431.374 4.496 0 1 IIAF NC(=O)[C@]1(Cc2cccc(Nc3cc[nH]n3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 1772584896 GABKCBKPNYHAJC-VVONHTQRSA-N 443.910 4.377 0 1 IIAF CCOc1ccccc1N1CCN(CCCCCn2c(C)nc3ccccc3c2=O)CC1 1772655674 PPAXAVLNBLOIDL-UHFFFAOYSA-N 434.584 4.096 0 1 IIAF C=CC(=O)Nc1ccc(-c2nc(=Nc3ccc(C(=O)N4CCCC4)cc3)cc(Cl)[nH]2)cc1 1857535360 ZIUZFBYCGSASTO-UHFFFAOYSA-N 447.926 4.323 0 1 IIAF O=C(O)[C@@H]1[C@@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)nc3sccc23)[C@H]2C=C[C@H]1CC2 1857563259 UPSAMMSKBUFQIR-BHWMQLMCSA-N 435.484 4.451 0 1 IIAF CC(C)n1cnc2c(Nc3ccc(Br)cc3)[nH]c(=N[C@H]3CC[C@H](N)CC3)nc21 1857757709 XEZMGFOBOLLVLT-KOMQPUFPSA-N 444.381 4.017 0 1 IIAF C[C@@H](C=C[C@H](C)[C@@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356582299 DUCRVTKCYSCQLO-YWYMDCIDSA-N 448.688 4.405 0 1 IIAF COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@@H]1c1ccccc1 95599049 VLPCUSCOIYKIDH-GOSISDBHSA-N 431.355 4.328 0 3 IIAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)cc1OC 767817 WIPKXBPKAWHATR-FYYLOGMGSA-N 436.533 4.216 0 1 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4042061 UTUDWGMDJQRFEI-TWZJLLKVSA-N 449.595 4.388 0 1 IIAF CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(C2=C(c3nnn[nH]3)CCC2)cc1 13725532 UBKAMOLGEHJARN-UHFFFAOYSA-N 426.908 4.233 0 1 IIAF COc1ccc(OCCCN2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2)cc1 22930483 FGVYGZGVHUQDFG-JOCHJYFZSA-N 440.584 4.004 0 1 IIAF COc1ccccc1[C@@H](CNC(=O)Cc1ccccc1)N1CCN(C2CCCCC2)CC1 22940869 YYXOHTNVIPISIW-RUZDIDTESA-N 435.612 4.046 0 1 IIAF CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2cnc3ccccc3c2)c1=O 25235531 GKFSCCDKUNCWRA-CTNGQTDRSA-N 444.579 4.391 0 1 IIAF biogenic COc1ccc(C(=O)Nc2cc(Br)c3c(c2)CNCC3)cc1C(F)(F)F 34047042 NUQIWUDCYUVVRC-UHFFFAOYSA-N 429.236 4.375 0 1 IIAF CC(=O)OC[C@@]12CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]3C(=CC[C@H]21)CO[C@H]3O 40575526 JEKWLYYGSPKXIZ-WZCDKLDBSA-N 446.628 4.461 0 1 IIAF O=C(Cc1ccc(F)cc1)NCc1ccc(-c2nc(C(=O)N3CCCCC3)cs2)cc1 64436946 HUEWIJUWPGBBPI-UHFFFAOYSA-N 437.540 4.434 0 1 IIAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1Cc1ccsc1)[C@@H](c1ccccc1)CN2 82209414 DODWPVOUPVZZEH-HXUWFJFHSA-N 436.581 4.127 0 1 IIAF COc1ccc2c(Oc3ccc(CC(=O)Nc4cnn(C)c4C)c(OC)c3)ccnc2c1 84615723 YQVZJSYFTHDUNC-UHFFFAOYSA-N 432.480 4.267 0 1 IIAF OC[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]2CN(Cc3cccnc3)CCCCN12 95873965 FYNGMEXMHRAXSR-OYUWMTPXSA-N 431.555 4.312 0 1 IIAF O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)ns1 101387081 XLLNHFSBTKONDM-BJHJDKERSA-N 428.432 4.330 0 1 IIAF CCCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1C 110857416 WNKWISZWKYVYBA-PKTZIBPZSA-N 446.478 4.474 0 1 IIAF C[C@H]1[C@@H](N)CCCN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12 142912568 UOMPPOVQMYNXST-KSSFIOAISA-N 435.482 4.129 0 1 IIAF CC1(C)CC=C(c2cc(C3(CO)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 146883170 NKIYSKKUOYIMED-UHFFFAOYSA-N 434.540 4.168 0 1 IIAF COc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695085 LUDKIARNWOLDIR-UXHICEINSA-N 432.476 4.239 0 1 IIAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2C)c1 169707083 MGHRLGHFFQATNA-QGZVFWFLSA-N 438.478 4.424 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N3CC[C@H](O)C3)no2)cc1C#N 198847923 KLLWVQBRUNAYAP-AVRDEDQJSA-N 430.508 4.116 0 1 IIAF CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1cccc(O)c1 253637118 DFBGQGLHDQXMIG-OICBGKIFSA-N 438.612 4.471 0 1 IIAF COC(=O)c1ccc2nc([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587030839 JBYYOPDRQZJTIR-LWHXSLQUSA-N 428.539 4.476 0 1 IIAF CCOC(=O)c1c(NC(=O)C[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)sc(C)c1C 587412009 WUGRYBHGZRBZPB-QFIPXVFZSA-N 430.526 4.185 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(OC)cc1CCCC(=O)O)CC2=O 587476161 DPGSKMFRRDRDJK-HXUWFJFHSA-N 428.481 4.476 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)c1ccc(Cl)cc12 587615090 VZYIEAAXTCIMJJ-SIKLNZKXSA-N 442.876 4.080 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 587721372 PPMHEIDGWLVUIR-WNWIJWBNSA-N 445.210 4.217 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\C(=O)O)(c2ccc(F)c(F)c2)N1 587724958 MQDWHJCPMCVLEM-QPYWMZCSSA-N 426.232 4.285 0 1 IIAF COC(=O)[C@@]1(/C=C/c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587806786 JJSWBAVDIAPEGJ-PHIDOIMBSA-N 434.305 4.213 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)CCC(=O)O)(c2ccccc2)N1 587828671 PHFVOERKEUQLEF-ASSNKEHSSA-N 434.305 4.190 0 1 IIAF CCCc1cccc2c(-c3cnc(-c4ccc(COP(=O)(O)O)nc4)s3)n[nH]c12 653780756 GXXVPQHRHZISDI-UHFFFAOYSA-N 430.426 4.310 0 1 IIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(CO)c1ccc(F)cc1F 961752882 WBUBOBCTJVAHIQ-DEOSSOPVSA-N 430.495 4.352 0 1 IIAF CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@@]1(C)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962576481 XHHZDCLRCXYCJS-BQNIGPCOSA-N 447.959 4.460 0 1 IIAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1ccc2c(Br)ccc(O)c2n1 963049043 URQYSEDYAJRUDU-JOCHJYFZSA-N 436.309 4.495 0 1 IIAF Cc1cccnc1C(=O)Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1 1772634120 NHAFUGQVWWSFPE-UHFFFAOYSA-N 434.584 4.303 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)NC4CC4)cc3)C2)c1F 1772641072 SFNHVWJUFOJGLE-OXJNMPFZSA-N 426.536 4.082 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)C=C(C)C 2356683502 XAQHSTCVGOTLHK-VXKWHMMOSA-N 426.465 4.393 0 1 IIAF CCCc1ccccc1Oc1cccc(CCC[C@@H](P(=O)(O)O)S(=O)(=O)O)c1 13746396 RHXFISMHZWCAPB-IBGZPJMESA-N 428.443 4.146 0 1 IIAF Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4cc(C)ccc43)c2)c(C(=O)O)c1 40976022 NLCREHFHCSVZKD-UHFFFAOYSA-N 448.500 4.446 0 1 IIAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NCC(C)C)c2cc1OC 82127683 NBFALAYDFWWJLQ-UHFFFAOYSA-N 427.593 4.170 0 1 IIAF CC1(C)Cc2cc(Cl)ccc2C(N[C@H](Cc2cscc2-c2ncco2)C(=O)O)=N1 96908794 ZEJNQUIGUGMNSK-QGZVFWFLSA-N 429.929 4.423 0 1 IIAF COc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4Cc3cc(OC)cc(OC)c3)cc2)cc1 100101637 ITRPRXWCKHLNOD-LGKQTMLJSA-N 430.548 4.319 0 1 IIAF N[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3F)c(Cl)cn2)CC1 115456420 WMGPYQGAIPUPEE-IYBDPMFKSA-N 433.959 4.456 0 1 IIAF Cc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4ncccc4F)nn(C)c3n2)cc1 117512005 VHPHJZXOLJJSPJ-INIZCTEOSA-N 433.487 4.042 0 1 IIAF CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(O)c4)c23)C1=O 138739749 NCHZECGQNUJEFD-UHFFFAOYSA-N 434.502 4.434 0 1 IIAF CC(=O)N(C)[C@@H]1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 146437255 AMYAQFVZBXKFMD-OAQYLSRUSA-N 449.624 4.127 0 1 IIAF CC1=CC[C@H]2[C@@H]3[C@H](O)[C@@H](/C=C/C=C/C(=O)O)O[C@@H]4[C@H](C)CCO[C@@]4(C)[C@@H]3C(C)=C[C@@H]2C1 169348832 PGBJDDGVFZUUMK-GRMCZHRFSA-N 428.569 4.292 0 1 IIAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)nc1 169695027 FDHAYSXROXWARS-NHCUHLMSSA-N 432.476 4.239 0 1 IIAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)nc1 169695030 FDHAYSXROXWARS-SFTDATJTSA-N 432.476 4.239 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)cc31)CCCNC2 169700511 APSUNACFKQHVBK-UHFFFAOYSA-N 438.453 4.446 0 1 IIAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(C(F)(F)F)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 220301009 PIWFRDGCNFFYEO-IBGZPJMESA-N 442.441 4.302 0 1 IIAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 299883942 SFVNVTBWVMDBEE-ZWKOTPCHSA-N 436.556 4.071 0 1 IIAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 586960839 CSIRELBCGXKHRC-RXMQYKEDSA-N 434.241 4.275 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(CO)cc3[nH]2)c1C=O 586968754 VNTIAPAEZQZENA-UHFFFAOYSA-N 426.929 4.367 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=O)O)cc3[nH]2)C[C@@H](C)O1 586969055 SDTWBBMKUFNCOK-OKILXGFUSA-N 449.536 4.110 0 1 IIAF Sc1nc(S)c2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2n1 587019564 NXBFRJHYTDIJGF-UHFFFAOYSA-N 442.414 4.469 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cccc(NC(=O)c4ccccc4C(=O)O)c1)[C@@H](C2)C3=O 587432965 NYILUOAWNZSFNV-RXFWQSSRSA-N 443.455 4.309 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1ccc(NS(=O)(=O)c4ccc(C)cc4)cc1)[C@@H](C2)C3=O 587451372 XLYHQFXCJUSVDJ-SQJMNOBHSA-N 449.528 4.467 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596383 OGZPGKMJLKQNRJ-ATIYNZHBSA-N 446.455 4.080 0 1 IIAF CCOc1ccc(-c2nn(C(=S)N[C@H](C)C3CC3)c(=O)c3ccccc23)cc1OCC 587669854 GKJPZNUYCCXGFN-OAHLLOKOSA-N 437.565 4.382 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2nccn2C)(C(Cl)(Cl)Cl)N1 587679865 HINQQHLZKSOTQJ-XLKFXECMSA-N 441.559 4.470 0 1 IIAF CC1=C[C@]2(CC(=O)N1Cc1cccnc1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587756838 FTAOOLBCMDVABS-YEJXKQKISA-N 430.321 4.049 0 1 IIAF CC(C)(C)OC(=O)NCCCC[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962672567 UGEBGNCJXNLWKL-NTKDMRAZSA-N 427.545 4.070 0 1 IIAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962727985 BSHKYCCQJUHZHY-IEBWSBKVSA-N 446.425 4.088 0 1 IIAF C[C@]1(c2cn(-c3ccc(Cl)cc3)c(=O)nc2O)c2ccc(F)cc2C[C@@H]2CCCN21 963115696 XJFWOHJXAJCQGA-FDDCHVKYSA-N 425.891 4.015 0 1 IIAF Cc1ccc([C@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1Cl 963227777 GWUREGHZAPJIGD-URXFXBBRSA-N 438.911 4.294 0 1 IIAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 1772605282 PMRNENKOCUOSEC-VWLOTQADSA-N 448.588 4.055 0 1 IIAF COc1ccc2c(c1)nc1n2[C@H](CN(Cc2cccc(C)n2)Cc2cccc(C)n2)COC1 2356479395 NUZZCRQGWYYAKZ-JOCHJYFZSA-N 443.551 4.225 0 1 IIAF C[C@@H]([C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H]1CC[C@@](C)(O)CN1C 2356635756 JTBAWWCDNDKCDH-PQIOKGIWSA-N 445.688 4.378 0 1 IIAF O=C(CSc1nnc(CNc2ccc(Cl)cc2)o1)Nc1nc2c(s1)CCCC2 6551526 OCCORRHTPMUEFI-UHFFFAOYSA-N 435.962 4.401 0 3 IIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4207125 PTQBPXNXFFXWON-SQVLJLFZSA-N 442.943 4.250 0 1 IIAF CC(=O)N1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)c2cccc(Cl)c2)C1 13442750 SABQWLHVTVVWPT-UHFFFAOYSA-N 439.924 4.184 0 1 IIAF O=C(c1ccc(C[S@](=O)Cc2ccccc2Cl)o1)N1CCC(N2CCCCC2)CC1 20515163 KHURLVCGTWWVGL-PMERELPUSA-N 449.016 4.472 0 1 IIAF CCC(=O)Nc1ccc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)c(Cl)c1 26825485 QEZPLFDSUIFNII-UHFFFAOYSA-N 427.976 4.468 0 1 IIAF CN(C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 27991918 DIKKNRCBPSWRFQ-DEOSSOPVSA-N 447.970 4.192 0 1 IIAF O=C(Nc1ccccc1Br)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 43011535 SUKBWOVYDAJKTO-SLDRDFCHSA-N 437.293 4.013 0 1 IIAF COc1ccc(Cn2c(N3CCC(N(C)CC4CCOCC4)CC3)nc3ccccc32)cc1 43066025 TVKCCIBAUDHHBL-UHFFFAOYSA-N 448.611 4.420 0 1 IIAF CCC[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(OC)cc1 45303269 JLRSMWRTOWTBIO-MRXNPFEDSA-N 439.990 4.475 0 1 IIAF CN1CCN(CCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 66058898 YXNWUIMVGAQDHL-UHFFFAOYSA-N 440.632 4.183 0 1 IIAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](Nc3nccc4ccccc34)CC[C@H]2C)c1 68205468 NTCHIMSKJJOQPB-UYAOXDASSA-N 426.524 4.229 0 1 IIAF Cc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 72183694 UQSWCPMLYWOWOD-UHFFFAOYSA-N 430.483 4.311 0 1 IIAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1F 82151784 RACNRJAWTNCTCE-UHFFFAOYSA-N 434.515 4.090 0 1 IIAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2coc3ccccc3c2=O)C2=C(O)CCCC2=N1 100640013 DXCXXDBIHAXRTF-QRQCRPRQSA-N 435.476 4.323 0 1 IIAF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccccc1 169348042 ZINAJZLZQYEGQO-FQEVSTJZSA-N 441.915 4.134 0 1 IIAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)n(-c3ccccc3Cl)n2)CN1 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ZZJMEWXZHSGXOK-DEOSSOPVSA-N 444.480 4.096 0 1 IIAF O=C(CN1CCC([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1)OCc1ccccc1 587515557 UXIDZZNIZZQXKO-RUZDIDTESA-N 433.548 4.355 0 1 IIAF O=C1C[C@H](c2c(N3CCCCC3)nc3ccccn3c2=O)Oc2c1ccc1c2CCCC1 587523157 GPJPVKWDBBLGNK-OAQYLSRUSA-N 429.520 4.270 0 1 IIAF C[C@]1(c2cn(Cc3ccc(F)cc3)nn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570899 MNQNGLCWYLHTGP-ZJSXRUAMSA-N 431.423 4.048 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1[C@H]1CCN(C(=O)OCc2ccccc2)C1 587585019 BZQFDSZGONDIIX-QRJOEMBSSA-N 445.471 4.381 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CC(=O)O)nc2-c2ccccc2)N1 587763558 KEQGKGBGDHPYNZ-GTJPDFRWSA-N 444.304 4.160 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587770138 CHZDFJBZLSPZGD-ZKQLBMBFSA-N 425.342 4.490 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(C)(=O)=O)cc2Cl)N1 587850668 RKLIGWLGGBDAHM-VVVCHXIZSA-N 432.742 4.269 0 1 IIAF COC(=O)c1ccc(CN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(F)cc2)cc1 653719915 NIAFKLUKSJLVNF-UHFFFAOYSA-N 435.423 4.286 0 1 IIAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1nc(N(C)C)n(-c2ccccc2)c1Cl 963049194 VPXFBHLIFXAMRC-NRFANRHFSA-N 433.943 4.384 0 1 IIAF CC(=O)Nc1cccc(CNC(=O)c2ccc(-c3cc(C4CCOCC4)cnc3N)cc2)c1 1772604540 BWICAXNBYKOZEK-UHFFFAOYSA-N 444.535 4.113 0 1 IIAF Cc1nn(-c2ccccc2)c2c1[C@@H](/C=C/c1ccc(Br)cc1)CS(=O)(=O)O2 1857544477 CETWSSTVDYTNSN-JCVNQNCUSA-N 445.338 4.462 0 1 IIAF O=C(O)c1ccc(CN2C[C@@H](F)[C@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 2356299236 CJWUUEVCTMGWGD-CRAIPNDOSA-N 437.393 4.019 0 1 IIAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)c3cccnc3)C=C2C)cc1 2356320320 WWPBKQQXCDAAEW-JBRSBNLGSA-N 449.595 4.381 0 1 IIAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(Cc2ccncc2Cl)CC[C@]1(C)O 2356775949 RZXXRRJAZODBLJ-VWPQPMDRSA-N 436.021 4.416 0 1 IIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]3COC(=O)[C@@H]3C[C@@H](OC(C)=O)[C@@H]21 2356786805 BBZYPUPVBCHXNI-GMRCTIGZSA-N 434.573 4.293 0 1 IIAF C[C@@H](NC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1)C12CC3CC(CC(C3)C1)C2 4035538 PRSVSIRKCHKZAT-NXTQRVMMSA-N 439.629 4.266 0 3 IIAF COc1ccccc1N1CCN([C@H]2CCCN(C(=O)c3cccc(-c4ccco4)c3)C2)CC1 61969719 JYWQBPSESWPLSC-QHCPKHFHSA-N 445.563 4.382 0 3 IIAF CCCCNC(=O)[C@H]1C(c2ccc(OC)cc2)=Nc2ccccc2N1C(=O)c1cccnc1 199236253 ALGBEBLDLDHSLG-XMMPIXPASA-N 442.519 4.156 0 3 IIAF COc1ccc(CCN(C)c2ccc3nc(O)c(Cc4ccc(F)cc4)nc3n2)cc1OC 2500110 DWWGEBXWPWXOMS-UHFFFAOYSA-N 448.498 4.156 0 1 IIAF COc1cc([C@@H]2CC[C@@H](OCCCn3c(C)nc4cnccc43)O2)cc(OC)c1OC 3801635 VMYSWDNNDBESMT-UGKGYDQZSA-N 427.501 4.050 0 1 IIAF COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@H]1C1CCCCC1 13827434 PTAMTEOJFWMFQH-RPWUZVMVSA-N 427.541 4.461 0 1 IIAF CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1cccs1 20115983 AKKUTACNMKFBPT-BJKOFHAPSA-N 445.588 4.003 0 1 IIAF O=C(/C=C/c1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27989427 PGFAXHIRKZWFBW-CLVJJCCZSA-N 444.966 4.176 0 1 IIAF COc1ccc(CCN2CC(=O)N(CCC(c3ccccc3)c3ccccc3)CC2=O)cc1 28641183 OABZSZNZBQEHFI-UHFFFAOYSA-N 442.559 4.131 0 1 IIAF COCCNc1ccc(-c2noc([C@@H]3CCCN3Cc3cn(C)c4ccccc34)n2)cn1 35425239 OBPZLLHYCUELOF-NRFANRHFSA-N 432.528 4.019 0 1 IIAF biogenic O=S(=O)(c1cccc(C(F)(F)F)n1)N1[C@@H]2Cc3n[nH]cc3[C@H]1c1c(C3CC3)cccc12 96906467 QQBFRTUZHCLFRG-UZLBHIALSA-N 446.454 4.092 0 1 IIAF COc1cc([C@H]2C3=C(O)CCCC3=Nc3nc(-c4ccc(O)cc4)nn32)cc(OC)c1OC 103541763 WECKHBUNCBQUBB-NRFANRHFSA-N 448.479 4.348 0 1 IIAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 110785282 NIVFRLYMGINQKI-GOTSBHOMSA-N 428.488 4.370 0 1 IIAF CO[C@H]([C@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)CC[C@@H]1C 138788318 ISZXEMUWHQLLTC-VTEDEVIKSA-N 438.605 4.363 0 1 IIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@H](C)C1CC1)CC2 144284240 NOJBNFBDGMTBQU-HNNXBMFYSA-N 425.500 4.449 0 1 IIAF O=C([C@@H]1CNC[C@]12CCc1cc(Br)ccc12)N1CCC(c2ccccc2)CC1 145777795 OYCCZVYNVGVLPV-UPVQGACJSA-N 439.397 4.259 0 1 IIAF COCCN(CCOC)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146550528 SEXSAICXFNPBDB-UHFFFAOYSA-N 440.613 4.170 0 1 IIAF C[C@@H]1CC[C@@H]2C(=O)N(CC3CCCCC3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 169354916 GLIXELMHUWCKJA-DHWLSRIRSA-N 449.433 4.374 0 1 IIAF CC(=O)OC[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]3C(=CC[C@@H]21)CO[C@H]3O 169356964 JEKWLYYGSPKXIZ-KOPYKONJSA-N 446.628 4.461 0 1 IIAF COc1cc(-c2c([C@@H]3O[C@H](OC)[C@@H](C)[C@H]3C)cc3c(c2OC)OCO3)cc(OC)c1O 206403693 UIFKQBMCFNBHAW-FRJDVBLRSA-N 432.469 4.130 0 1 IIAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219952795 VGNCAEIQHDZOLI-JTCUFRKPSA-N 447.528 4.019 0 1 IIAF in-vitro CNC(=O)c1ccc(-c2cc(F)c3ncc([C@H](O)c4ccc5ncccc5c4)n3c2)cc1F 473119412 AVVOLSWNEQLJMC-HSZRJFAPSA-N 444.441 4.269 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc1 586951277 VVFIEHJVAFHKKU-UHFFFAOYSA-N 445.136 4.126 0 1 IIAF O=S(=O)(Cc1nc2cc(Cl)c(Cl)nc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951291 UBMFIIXZJWSPAE-UHFFFAOYSA-N 440.356 4.197 0 1 IIAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)c1)N1CCC1 586954821 AAQYNLWPRSDMCI-UHFFFAOYSA-N 433.814 4.436 0 1 IIAF Nc1cc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2cn1 586965985 YCZVWZJIHVCRBS-UHFFFAOYSA-N 437.916 4.386 0 1 IIAF Clc1cnc(Br)c(-c2nc3ccc(I)cc3[nH]2)n1 587005792 SULOXAQXZCJGCM-UHFFFAOYSA-N 435.450 4.040 0 1 IIAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 587228400 KXCJATMNOHPDJH-UHFFFAOYSA-N 442.475 4.292 0 1 IIAF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1 587242399 UZDYPLXJKDUBIL-UHFFFAOYSA-N 448.483 4.342 0 1 IIAF COc1ccc([C@@]2(CO)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1Cl 587325192 COPCTZYYAOMHRQ-FYYLOGMGSA-N 428.843 4.440 0 1 IIAF CCOC(=O)/C(=C\N(C)C)[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331160 ANAGPVYQHFRQLR-AQYYIHLBSA-N 427.472 4.048 0 1 IIAF COc1ccc2c(c1)O[C@@H](c1ccccc1)C(=O)[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587455302 LWONBOMXQFYKAB-LUPFDQBXSA-N 428.440 4.050 0 1 IIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC(C)=O 587597673 ZOOXFXCRFRWNGO-REWPJTCUSA-N 436.416 4.038 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587762136 DLZORDRNSNGYDN-DIFFPNOSSA-N 438.341 4.340 0 1 IIAF O=C([C@H]1Cc2ccccc2[C@@H](c2ccc(I)s2)N1)C(F)(F)F 962773792 XUOQHEVOGCKCEL-MFKMUULPSA-N 437.224 4.088 0 1 IIAF CC(C)c1nn(C)c2c1[C@](CSc1nnc(-c3ccco3)o1)(c1ccccc1)NCC2 962920515 NANZTYYGHMSXSV-QHCPKHFHSA-N 435.553 4.368 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2c(F)cccc2F)NCCc2c(Cl)cc(Cl)cc21 963125466 VBTOPYWCBKSSRR-FQEVSTJZSA-N 428.262 4.449 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCC(=O)O)c1[C@@H]1NCCc2ccc(O)cc21 963339993 DKIHPGDBHHNOPD-OAQYLSRUSA-N 443.956 4.011 0 1 IIAF CCCCOc1ccc([C@@]2(c3cccc(C)n3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963474596 WQNQHZSLGCOEFD-WNCULLNHSA-N 446.547 4.474 0 1 IIAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)c(F)cc34)CC2)CC1 1772640321 OUHCXMUUIFHTFO-SAABIXHNSA-N 449.542 4.387 0 1 IIAF CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4)s3)n2)cc1 1857534203 LQVDBLSYJRHXNJ-UHFFFAOYSA-N 437.550 4.093 0 1 IIAF CC[C@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21 1857583583 KHPDLHZZWSZHGE-OAQYLSRUSA-N 444.445 4.418 0 1 IIAF CCc1ccc2nc(N3CCC(N[C@H]4CCCC[C@@H]4O)CC3)c(-c3nc(C)no3)cc2c1 1857594726 UPIGINOFGWONOH-GOTSBHOMSA-N 435.572 4.018 0 1 IIAF COc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2)cc1 1857605089 XGWOIVPUVQXYIG-UHFFFAOYSA-N 435.553 4.233 0 1 IIAF COc1cc(C(=O)Nc2ccc(NC(=O)/C=C/c3ccncc3)cc2)cc(OC)c1OC 1911584936 VOAUMZAKWDSPCW-RUDMXATFSA-N 433.464 4.012 0 1 IIAF O=C(NCc1ccco1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 6578143 ZNZWVYFXMLAVNW-UHFFFAOYSA-N 432.499 4.350 0 3 IIAF O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCCN1Cc1cccc(OCCO)c1 12431833 HBJBLKPWUQQWIF-DEOSSOPVSA-N 447.535 4.238 0 3 IIAF CCCNC(=O)C1(C[C@@H]2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 12726235 SMFICVUOKYXGIG-IBGZPJMESA-N 429.561 4.113 0 3 IIAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc(Cl)cc3)c2=O)cc1 25408094 KFONBXGNCRLTCE-APWZRJJASA-N 434.923 4.437 0 1 IIAF biogenic CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(=O)O)c(NS(C)(=O)=O)cc21 28571012 TZMILLWOFHAFNQ-GTNSWQLSSA-N 443.352 4.249 0 1 IIAF CCN(CC)C(=O)[C@@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O 34804901 CAJWPLGXCPYHLW-CYBMUJFWSA-N 449.382 4.035 0 1 IIAF COc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 40402703 YWHCXXIGBFLRAI-DHIUTWEWSA-N 428.916 4.369 0 1 IIAF Cc1nc2cc(Nc3cc([C@@H]4CCCNC4)nc4c(-c5cnn(C)c5)cnn34)ccc2s1 66101685 DKEBBLIFLXAXCF-OAHLLOKOSA-N 444.568 4.259 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(OC(F)(F)F)c4)ccc31)[C@H]1CC[C@@H](C2)N1 82158638 MXQRYUKHQQGBEL-YVEFUNNKSA-N 436.455 4.259 0 1 IIAF O=C(c1cnc(N2CCOCC2)nc1-c1ccc(-c2ccccc2)cc1)N1CCCCC1 82159339 JBPOOTXVTBMVLZ-UHFFFAOYSA-N 428.536 4.273 0 1 IIAF CC(C)c1nc2c(NCc3ccccc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82178644 OPIYSPLTSJISEP-UHFFFAOYSA-N 435.450 4.448 0 1 IIAF Cc1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCCN2CCCC2=O)o1 82181665 VRVIBBUVXZFPFO-UHFFFAOYSA-N 448.502 4.158 0 1 IIAF CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C(C)(C)C)cc2c1 84466505 AAPRBUGRYSTMMH-UHFFFAOYSA-N 430.556 4.034 0 1 IIAF CCc1cc(CC)n2nc(-c3ccc(OCCF)cc3)c(CC(=O)N(CC)CC)c2n1 95586279 YGSRSVCZJQFQML-UHFFFAOYSA-N 426.536 4.280 0 1 IIAF CC(C)(C)C#Cc1cc(N2C(=O)[C@@](C)(CCO)OC[C@H]2C2CCCCC2)c(C(=O)O)s1 113821726 GRANQUJEFFAEKL-YADARESESA-N 447.597 4.297 0 1 IIAF CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C 135657750 KPXZHYLGRFOLAD-UXKFJXGFSA-N 434.661 4.301 0 1 IIAF CCc1nn(C)c(CC)c1NS(=O)(=O)c1c(Cl)cc(Br)cc1Cl 140262581 MFFFYMOEBXSVSO-UHFFFAOYSA-N 441.178 4.415 0 1 IIAF Cc1c(NC(=O)C2CCOCC2)cncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144375518 NGOYUTUOMRLHIE-UHFFFAOYSA-N 430.508 4.319 0 1 IIAF O=C(NCc1ccccc1)[C@@H]1CC[C@]23CCN(CC4CC4)C[C@@]2(Cc2ccc(O)cc23)C1 169727641 ZUURCFBMXFSBDG-XTBZXYEFSA-N 430.592 4.405 0 1 IIAF Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3)cc2)c(CC(C)C)nn1C 199946057 XANRCBWVKKVBOO-UHFFFAOYSA-N 440.613 4.456 0 1 IIAF COc1cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1C 587169349 BVLPJCKJCRAWOT-OAQYLSRUSA-N 425.485 4.087 0 1 IIAF O=C(O)c1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2cc1F 587171571 SEYVEJQLAPCFIB-UHFFFAOYSA-N 429.404 4.007 0 1 IIAF COC(=O)Nc1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cn1 587245793 XWIZBKFMEPBHBM-UHFFFAOYSA-N 426.068 4.328 0 1 IIAF COc1ccc(F)cc1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334891 MVPUSSNAFJJMHN-OFNKIYASSA-N 426.371 4.018 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1c[nH]c(C(N)=O)c1)(c1ccc(Cl)cc1Cl)O2 587372749 AKUQVUFJTKKYKA-NRFANRHFSA-N 430.291 4.220 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)CC/C1=C\N(C)C 587477965 YLYIUUGOZLOMHA-PCQKWUTHSA-N 430.545 4.135 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599388 FSSTULDYFPPIQR-PUAZMWONSA-N 434.444 4.067 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(Cc3ccccc3)C(=O)C23CC3)N1 587761276 OZHOSTUZTBMNNX-FPTDNZKUSA-N 429.333 4.140 0 1 IIAF Cc1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(=O)n(-c2ccccc2)n1C 587772795 WYQNOMITMZJEAE-ODXCJYRJSA-N 430.321 4.010 0 1 IIAF CCOC(=O)COc1cccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587796998 UYBOELOXWZFSMT-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF COc1ccc2c(c1)O[C@@H](c1ccccc1OC)C(=O)[C@@]21NCCc2ccc(F)c(C)c21 962296203 FMDQLYHBCJMOTB-AZGAKELHSA-N 433.479 4.243 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)N[C@@H]4C[C@H]4C)cc3)C2)c1F 1772578632 FFALRYSJOGNGCD-HRQSHJORSA-N 440.563 4.328 0 1 IIAF O=C(C1CCN(c2cc(Oc3cccc(F)c3)ncn2)CC1)N1CCc2ccccc2C1 1772588755 LIKFVWGXKFGBBE-UHFFFAOYSA-N 432.499 4.209 0 1 IIAF CCOC(=O)Cc1nc(Nc2ccc(OCC)cc2)c2c(C)c(C(=O)OCC)sc2n1 1772644173 ZIDVCUFVYMTCEL-UHFFFAOYSA-N 443.525 4.424 0 1 IIAF COc1ccc([C@@H]2c3ccsc3CCN2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1 1857556582 OMQYIPQXWHTTIR-HXUWFJFHSA-N 425.485 4.174 0 1 IIAF CCC=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C 2356527319 CSFQZXPZZLXCLW-DHIUTWEWSA-N 426.465 4.393 0 1 IIAF COc1ccc2nc(O)c([C@H](c3nnnn3C3CCCC3)N(C)C3CCCCC3)cc2c1 8582727 IKQUGQLRBNSFLW-JOCHJYFZSA-N 436.560 4.405 0 3 IIAF COc1cc(NC(=O)c2ccc(N)nc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13682519 IEFOVQIVXFYKBQ-UHFFFAOYSA-N 430.386 4.196 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1ccc(F)cc1 199730966 BGJHDZBXJDRXGL-IBGZPJMESA-N 435.421 4.424 0 3 IIAF COP(=O)(OC)[C@@H](O)[C@H](C)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 207118269 NCYBPIBWHRDCGE-FOIQADDNSA-N 437.454 4.095 0 3 IIAF c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCCCCN1 3961442 RVDDIYUTQIIPOW-UHFFFAOYSA-P 428.580 4.293 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCN1CCCC1=O 4214276 IPPDWXHONURRBR-RPWUZVMVSA-N 443.588 4.228 0 1 IIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(C)CCO1 8662767 QMONPAAOIIDBIL-AWEZNQCLSA-N 449.338 4.398 0 1 IIAF C[C@@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@]4(O)[C@@H](C[C@@H]5[C@H]4CC(=O)[C@H]4CC(=O)CC[C@@]45C)[C@@H]3CN2C1 17654703 QIIPLDGFOSWORQ-WJUGNRLCSA-N 427.629 4.095 0 1 IIAF in-vitro O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccccc1 28358091 IUKGSTWXUDSCOV-BPYKYCOYSA-N 446.572 4.411 0 1 IIAF O=C(Nc1nc(-c2ccccn2)cs1)N1CCC2(CC1)CN(c1ccccc1)C(=O)O2 43197711 DYYWGBGGQGPOAP-UHFFFAOYSA-N 435.509 4.228 0 1 IIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5[nH]4)CC3)c2c1 45193146 SWFDKQICOFQYOE-SANMLTNESA-N 430.552 4.012 0 1 IIAF COC[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1 71782893 JMFXYGTWEKIBLA-YKSBVNFPSA-N 442.625 4.180 0 1 IIAF C[C@H]1CNc2c(NC(=O)CCC3CCCC3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82212320 WGDRPEPQIHRBTQ-KRWDZBQOSA-N 446.551 4.107 0 1 IIAF COCCCOc1cc(CN(C[C@@H]2CNC[C@@H]2Cc2ccccc2)C(C)C)ccc1OC 95583842 VIWDMAIINMWKQU-DQEYMECFSA-N 440.628 4.399 0 1 IIAF C[C@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@H](C[C@H](O)c2ccccc2)S1(=O)=O 138536013 SUODWKMMJQIJQB-NQERJWCQSA-N 431.945 4.065 0 1 IIAF CN(CC1CCOCC1)C(=O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1 144223120 HZCISDLUZCYQOD-UHFFFAOYSA-N 442.523 4.262 0 1 IIAF CN(c1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1)S(C)(=O)=O 144335418 MHTFVBFNZKPGGL-UHFFFAOYSA-N 433.489 4.058 0 1 IIAF Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc3cc(C(=O)OCCO)sc23)c1 219987834 MZJNSSBBQVBDAI-UHFFFAOYSA-N 438.461 4.391 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nccc(Oc3ccc(F)cc3)n2)n1 221129074 SMLXOLSXGUDKKT-WMLDXEAASA-N 438.463 4.352 0 1 IIAF COc1ccc(-n2nc(C(N)=O)cc2-c2cccc(OC(=O)NC3CCCCC3)c2)cc1 299857514 FHQZOLZTWOCGPF-UHFFFAOYSA-N 434.496 4.068 0 1 IIAF COC(=O)c1cc2nc(Cc3c(C)c4ccc(OCC=C(C)C)c(C)c4oc3=O)[nH]c2cn1 586917587 HGLTXGZBHXXGJM-UHFFFAOYSA-N 447.491 4.404 0 1 IIAF O=[S@](Cc1nc2nc(Br)c[nH]c-2n1)C(c1ccccc1)c1ccccc1 586959173 JERBEINKYVDRPL-AREMUKBSSA-N 427.327 4.105 0 1 IIAF COC(=O)c1cc2[nH]c(C[S@@](=O)C(c3ccccc3)c3ccccc3)nc2cc1OC 586959613 KNWOSTPWIDYVNU-WJOKGBTCSA-N 434.517 4.396 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1OC 586977187 YWHHAKYUJUFXMU-OAHLLOKOSA-N 430.224 4.410 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCc3ccccc3F)[nH]c2c1 587150870 UFRDHRMDMBCYFH-UHFFFAOYSA-N 425.485 4.297 0 1 IIAF CN(C)C(=O)c1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2c1 587231381 QNLFOZIGOQXCQL-UHFFFAOYSA-N 443.507 4.154 0 1 IIAF CCOC(=O)c1nocc1[C@]1(c2ccc(Cl)cc2)CC(=O)c2cc(C)cc(N)c2O1 587379458 VBUUKQJLOGZXJH-JOCHJYFZSA-N 426.856 4.304 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C=C(c4ccccc4)Oc4cc(O)cc(OC)c41)[C@@H](C2)C3=O 587449219 ANNPJCDTSOKZHE-HFJWLAOPSA-N 428.440 4.486 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(I)c[nH]2)N1 587733694 PJWFPZACVJRSFU-JKYUHCHBSA-N 435.078 4.145 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C(C)(C)N2C(=O)c3ccccc3C2=O)N1 587760536 KWMZRYRCTLFMDV-BBATYDOGSA-N 431.305 4.238 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN([C@H](C(=O)O)c3ccccc3)CC2)N1 587772298 ZQZZAFYCOYSPDY-VLIAUNLRSA-N 447.348 4.239 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)c2ccccn2)(c2ccccn2)N1 587772820 OZTPVVUVTYDBHD-LRTDBIEQSA-N 426.289 4.039 0 1 IIAF COc1ccc2c(c1OC)[C@]1(C(=O)c3cc(O)ccc3O[C@H]1c1ccccc1)N(C)[C@H](C)C2 962629706 IFFBDBWCFKYVRF-NDHZUNLQSA-N 445.515 4.498 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(C[C@@H]2N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962951900 JHONRVKHYVPSDS-FDDCHVKYSA-N 448.485 4.021 0 1 IIAF COc1ccc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c(OC(C)C)c1 963144710 OACBENCWWVRYGG-AEFFLSMTSA-N 448.541 4.275 0 1 IIAF O=S(=O)(NCCNC/C=C/c1ccc(-c2cccnc2)cc1)c1cccc2ccccc12 1857548452 IUIVPQPYDBXFKD-GQCTYLIASA-N 443.572 4.483 0 1 IIAF Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3ccccc23)cn1 1857552642 ARDJWVHRRXSBIV-UHFFFAOYSA-N 427.291 4.342 0 1 IIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCc2ccco2)[C@H]1c1c[nH]c2ccccc12 4118870 BXCVNEURBYDMOX-BJKOFHAPSA-N 443.503 4.004 0 3 IIAF CCCCN1C(=O)[C@@H](CC(=O)NC2CCCCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C 61921678 AJJPELDDSBXMMP-HXUWFJFHSA-N 433.637 4.393 0 3 IIAF Cc1cccc(C)c1-n1nnnc1[C@H]1c2ccccc2C(=O)N1CCc1ccccc1F 95566373 MCEGMSFUKRRNNF-HSZRJFAPSA-N 427.483 4.206 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCOc1ccccc1 4153934 ZQVBZLCATSQHCV-GGAORHGYSA-N 436.533 4.434 0 1 IIAF O=C1OCCN1CCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26378154 QXTIGKAEHWCSKP-VWNXMTODSA-N 441.522 4.001 0 1 IIAF O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cccc([C@@H]2CN3CCSC3=N2)c1 29397746 XMOZDLJWGABDSW-HNNXBMFYSA-N 435.336 4.415 0 1 IIAF Nc1ccc(C[C@H](C(=O)O)c2cn(Cc3cccc(Oc4ccc(F)cc4)c3)cn2)cn1 38210315 FTKURWJYNUMVKL-NRFANRHFSA-N 432.455 4.251 0 1 IIAF Cc1cnc2[nH]c(-c3ccc(F)cc3)cc2c1NCc1cccnc1N(C)S(C)(=O)=O 95595312 VVGHLWIQDHRRGH-UHFFFAOYSA-N 439.516 4.080 0 1 IIAF COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(SC)cc2)CC1 96270637 NJEUWDQVSSOGDD-UHFFFAOYSA-N 427.614 4.139 0 1 IIAF Fc1ccc(CCN2CCN(c3[nH]cnc4c5c(Cl)cccc5nc3-4)CC2)cc1F 100778987 QJOQIWIRHONMSO-UHFFFAOYSA-N 427.886 4.359 0 1 IIAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1 169706630 CUXUPHRVKKHTFX-INIZCTEOSA-N 428.544 4.031 0 1 IIAF O=C(CCc1nc(O)c2ccccc2n1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1 299847103 HGMPUSYAOCCRQP-IYARVYRRSA-N 443.507 4.161 0 1 IIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc[n+]([O-])c(-c3ccccc3)c2)CC1 299859268 FRQKUXISBPGYQH-GZGNHOFSSA-N 429.564 4.152 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccnc(Cl)c3[nH]1)C(=O)OC2 586915229 JJFFPBSYGJFREM-WCIBSUBMSA-N 427.888 4.426 0 1 IIAF CS(=O)(=O)c1cccc(-c2nc3cc(Br)c(Br)cc3[nH]2)c1 586924516 AXWWVUQQTQRFNZ-UHFFFAOYSA-N 430.121 4.158 0 1 IIAF N[C@H](Cc1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc(Br)cc1 586997710 RBVWVIVLWZYSNZ-SNVBAGLBSA-N 430.531 4.379 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cnn(-c4ccc(Cl)cc4)c3C)[nH]c2c1 587075955 PBAYHOCTUOKGAX-UHFFFAOYSA-N 443.960 4.408 0 1 IIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cnccc2[nH]1)OCc1ccccc1 587202808 GVLVNEWGMCPSEE-FQEVSTJZSA-N 430.464 4.059 0 1 IIAF CN1CCc2c(sc(N)c2[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587376906 YQWCTKQOFOMOSF-YKSBVNFPSA-N 438.524 4.437 0 1 IIAF NC1CCN(CC[C@]2(c3ccc(Cl)nc3)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587496888 CBMINCIQWLWARD-RUZDIDTESA-N 439.987 4.288 0 1 IIAF NC(=O)Cc1cccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1N 587512127 UMIBRRADGHDONA-HHHXNRCGSA-N 426.516 4.084 0 1 IIAF CC(C)(C)OC(=O)NC[C@@H]1CCC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579769 PHMPGLYQQJPOKK-KFSOKAEPSA-N 425.481 4.417 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)N(C(=O)OC(C)(C)C)C2(C)C)N1 587762285 SCEWMVCMHCVHCV-GIPWTMENSA-N 441.341 4.264 0 1 IIAF CC1=C(c2ccc3nc(-c4cc(OCc5ccccc5)ccc4O)[nH]c3c2)NNC(=O)C1 587782534 ORTCLJMPYZFFLH-UHFFFAOYSA-N 426.476 4.270 0 1 IIAF CCOc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587802743 UNCJTHOTJJRODZ-WYRIXSBYSA-N 438.293 4.074 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3CCOCC3)s2)N1 587849620 UNPFJVBEBBFTRM-CWTRNNRKSA-N 425.367 4.284 0 1 IIAF COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCC(=O)N1CCCCC1 653857545 SXYXJTPIGITQFB-WQRHYEAKSA-N 426.900 4.233 0 1 IIAF Cc1ccsc1[C@@]1(CCCC(=O)O)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962661648 HZFIMKMOPZYXHF-RPWUZVMVSA-N 438.549 4.202 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2C(c2ccccn2)(c2ccccn2)N1 963164792 ABHNWNBLTRYPEI-CQSZACIVSA-N 433.817 4.040 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CC[C@@H]2COC(=O)N2c2cc(F)ccc2C1 2356290270 NPEFIQDEBCKVTI-OAHLLOKOSA-N 439.365 4.487 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@H](O)[C@@H]32)C(C)(C)[C@@H]1OC(=O)[C@@H](C)CC 2356512674 BABJNHLPOGNWEL-WMRLMVLYSA-N 434.573 4.170 0 1 IIAF C[C@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)[C@@H](O)C[C@@]45C[C@]35CC[C@]12C)N(C)C 2356546390 KQPMIGNYSJUHRD-DYAMSZQSSA-N 444.704 4.023 0 1 IIAF CSC[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 61923605 RXZHITLIIIAIJM-VQIMIIECSA-N 447.398 4.416 0 3 IIAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1C 776414 WCWBYZDQJRXXJV-JXFKEZNVSA-N 438.524 4.374 0 1 IIAF COc1c2c(cc3occc13)OC(=O)[C@H]1[C@@H]2[C@H]2c3c(cc4occc4c3OC)OC(=O)[C@@H]12 13376511 CCLGJTQMQHAJLX-FGYAAKKASA-N 432.384 4.148 0 1 IIAF biogenic COc1c2c(cc3occc13)OC(=O)[C@H]1[C@@H]2[C@@H]2c3c(cc4occc4c3OC)OC(=O)[C@@H]12 13376512 CCLGJTQMQHAJLX-LWYYNNOASA-N 432.384 4.148 0 1 IIAF biogenic CC(C)O[C@@H](Cc1ccc(OCCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O 26403191 BLJCSKWXDQZJDL-IBGZPJMESA-N 430.888 4.432 0 1 IIAF C[C@@H](CC(=O)O)n1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2 28344953 RBVOWPSSRZWGBX-AWEZNQCLSA-N 430.501 4.496 0 1 IIAF C[C@@]12C[C@H](n3cnc4c(Cl)ncnc43)[C@@](C)(C[C@@H]1n1cnc3c(Cl)ncnc31)C2 49803127 GHIIHDNFYCFIMD-GTXVLXIYSA-N 429.315 4.265 0 1 IIAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCc1ccccn1 82082578 WCVBVHDHMQZQAN-IBGZPJMESA-N 443.956 4.399 0 1 IIAF COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82144013 DFDNMBCJDQIEOM-UHFFFAOYSA-N 448.523 4.018 0 1 IIAF COc1ccc(C2=NN(C(=O)c3cc(OC)ccc3O)[C@H](c3ccc(OC)cc3)C2)cc1 95574281 KCYUOUPQBWMYHO-QHCPKHFHSA-N 432.476 4.410 0 1 IIAF O=C(Nc1cccnc1)c1ccc2c(c1)ncn2CC1CCN(C(=O)c2ccccc2)CC1 98208176 UROBXDPDOFZURE-UHFFFAOYSA-N 439.519 4.236 0 1 IIAF in-vitro CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1ccccn1 114099236 IQTPNKPBXJWHAJ-SFHVURJKSA-N 445.991 4.307 0 1 IIAF O=C(C1CCCCC1)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@H]1c1ccc(Cl)cc1 195499983 UPTKYDALLYJZND-FKBYEOEOSA-N 428.964 4.265 0 1 IIAF Cc1cccc2c1CN(C[C@@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2 219739787 LGGKNRLZAALTHC-HSZRJFAPSA-N 427.548 4.347 0 1 IIAF CC(C)Oc1ccc(Nc2nc(=O)c(NC=O)cn2Cc2ccc(Cl)cc2)cc1F 219857833 VDNKEASTBVDTKQ-UHFFFAOYSA-N 430.867 4.183 0 1 IIAF Cc1nnc(-c2ccc(Nc3ncc4ccnc(N5CCC6(COC6)C5)c4n3)c(Cl)c2)o1 223697889 FMEVSBSIWGQDBZ-UHFFFAOYSA-N 449.902 4.007 0 1 IIAF CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(O)c3ccc(NC(=O)C4CC4)cc3n2)c1 299839260 XJNBGSMFXDWAPQ-UHFFFAOYSA-N 438.915 4.277 0 1 IIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cccc(C(=O)O)c3[nH]2)ccc1Cl 586963725 OACDTDQGBAIWIF-UHFFFAOYSA-N 441.900 4.046 0 1 IIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)s1 587024348 WMJNWDSVUDELQW-UHFFFAOYSA-N 433.843 5.024 0 1 IIAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cccc(I)c2[nH]1 587039654 HIPSDGTZTUYRJJ-NSHDSACASA-N 431.299 4.150 0 1 IIAF CCOC(=O)Cc1ccc2nc([C@@H]3CC(=O)N(CC)[C@H]3c3ccccc3Cl)[nH]c2c1 587061971 QOMRUIZYYHRBPN-ZHRRBRCNSA-N 425.916 4.399 0 1 IIAF Ic1cnc2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2c1 587231518 BNQPTZIDVXBYHS-UHFFFAOYSA-N 430.249 4.112 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3ccccn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587337862 BSCANVLJQJRTSP-CHZKFRDHSA-N 444.462 4.173 0 1 IIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC(C)=O 587597666 ZOOXFXCRFRWNGO-NFBKMPQASA-N 436.416 4.038 0 1 IIAF CCOc1ccc(-c2nn(C(=O)[C@H](C)n3cc(C)cn3)c(=O)c3ccccc23)cc1OCC 587669148 JBWHQFKHQOXCDB-KRWDZBQOSA-N 446.507 4.267 0 1 IIAF COc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F 587725685 RJCZUWHKAMHFNP-GIPWTMENSA-N 440.284 4.379 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C(=O)O)cc2)(c2cc[nH]c2)N1 587788781 ADVFALKIZXPLTM-LAJNKCICSA-N 429.289 4.441 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587804679 BORZBWCKLSRNID-RRMDADRESA-N 436.321 4.184 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nn(C)cc1Br 587864896 SUOKSOBAJZIKHK-UHFFFAOYSA-N 443.223 4.152 0 1 IIAF CC(=O)c1ccc2c(c1)[C@]1(CCCc3occc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962619866 HIJVLWXDTZPAJA-YADARESESA-N 425.481 4.309 0 1 IIAF O=C1C[C@H](c2ccco2)C[C@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963187284 CJEQDZQOHHGOFY-YARKZXGKSA-N 427.806 4.283 0 1 IIAF C=CC(=O)Nc1ccccc1Nc1cc(N(C)C(=O)Nc2cc(OC)cc(OC)c2)ncn1 1772583249 ZNKHNXKXIXSXTF-UHFFFAOYSA-N 448.483 4.030 0 1 IIAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC5(CC[C@]4(C)[C@H]3CC(=O)[C@]12C)OCCO5 2356831980 HYUJAFGLMLNLSV-SNTPDDRFSA-N 446.584 4.247 0 1 IIAF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccoc2)ccc1OC 767878 ODOKIDWISUPGSS-VWNXMTODSA-N 434.492 4.138 0 1 IIAF O=C(Nc1ccc2scnc2c1)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O 27438511 BHXNYJWHVPOXTK-UHFFFAOYSA-N 448.938 4.100 0 1 IIAF CCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1 28003304 WVQDGTOQBZZIAO-IRUYWQDXSA-N 449.511 4.480 0 1 IIAF Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)CC1)O3 38560049 RFMFNQXLWCKMTN-FQEVSTJZSA-N 426.520 4.053 0 1 IIAF COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C 45389224 ZHYPMHNQQRIWRP-UHFFFAOYSA-N 431.536 4.248 0 1 IIAF Cc1cc(F)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73196641 XWNLNQBHNYURJW-AATRIKPKSA-N 432.503 4.154 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@@H](NCC)CC2 142304586 YFFAICYILMGPIP-DQEYMECFSA-N 446.632 4.338 0 1 IIAF CCCS(=O)(=O)NCc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 142864921 DZHMUTRXZUQXJQ-GHTZIAJQSA-N 441.424 4.423 0 1 IIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1 144318943 KLSAKSMNDGRVOP-UHFFFAOYSA-N 442.350 4.473 0 1 IIAF COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H](C)C(=O)O)cc1 473110400 VURCEBBRHCYJLO-ZDUSSCGKSA-N 440.448 4.240 0 1 IIAF Cc1c(Br)cnc2[nH]c(Cc3csc(NC(=O)c4cccc(O)c4)n3)nc12 587019642 PUJZAGIRWCJEAH-UHFFFAOYSA-N 444.314 4.034 0 1 IIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc4c(cc3[nH]2)OCO4)CC1 587092251 TWZTUAFJNRGZOA-UHFFFAOYSA-N 443.422 4.097 0 1 IIAF Cn1ncc(Br)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587323249 QNJFUKRINYFMAS-XLIONFOSSA-N 431.261 4.302 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(N3CCOCC3)c(Br)c1)O2 587376470 IQGLDMMZPAJVBD-OAQYLSRUSA-N 431.330 4.057 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cn(-c4ccccc4F)nc1-c1cn(C)nc1C)[C@@H](C2)C3=O 587425734 GZAHEWBLHKYFAS-IVCQMTBJSA-N 444.466 4.218 0 1 IIAF Cc1ccc(-n2nnc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587580129 HJFGBNCVJVCTIF-OFVILXPXSA-N 427.460 4.467 0 1 IIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1cccn1 587584272 ZFGLEBAWDCXKQH-WIOPSUGQSA-N 428.444 4.349 0 1 IIAF CCOC(=O)[C@@]1(c2cc(C)c(OC)c(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595255 QMBWTDDFIBCOAD-LVXARBLLSA-N 448.471 4.438 0 1 IIAF CCOC(=O)[C@]1(CC(=O)C2CCCCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587799843 UIUYVSRTZXCXFN-YEJXKQKISA-N 440.353 4.420 0 1 IIAF CCN(c1ccc(-c2csc(-c3ccc(OCCN(C)C)cc3)n2)cc1)S(C)(=O)=O 587923331 MQTGEBDPPZPZTL-UHFFFAOYSA-N 445.610 4.203 0 1 IIAF FC(F)(F)c1cccc2c1[C@@](c1ccc(Cl)cc1)(C1CNC1)NCC21CCOCC1 962953561 JKOVUYMTTINDMS-JOCHJYFZSA-N 436.905 4.473 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(c1c[nH]c3ncccc13)N(C(=O)c1ccccc1N)CC2 963150600 GDDXWMYQPFADFQ-AREMUKBSSA-N 442.519 4.124 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21C[C@H]2NCCc3cccc1c32 963915103 LABRLUKNFPNKBG-RAKYAITLSA-N 448.563 4.466 0 1 IIAF CCCCCn1cc(COC(=O)[C@H](C)[C@@H]2CCc3c(C)cc(OC(C)=O)c(C)c3C2)nn1 1772611465 YUWXSUCHXPZAAP-YLJYHZDGSA-N 441.572 4.495 0 1 IIAF CC1=CC[C@@H]2C(C)(C)C[C@H](OC(=O)[C@](C)(O)[C@H](C)O)C[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O 2356441350 OTBHAYSBMVNSRJ-KBXIQBJXSA-N 438.605 4.330 0 1 IIAF COC(=O)[C@]12C(=O)[C@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 2356634293 BTOJZNYFRFEVQI-VZVJUMSZSA-N 430.585 4.120 0 1 IIAF CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@]21CC(c2ccccc2)=NO1 13660492 DKUWUZPFXLZTSK-XMMPIXPASA-N 438.911 4.250 0 3 IIAF O=C(Nc1ccccc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2F)on1 61898235 FZZLJHRNFARMRC-SFHVURJKSA-N 447.463 4.121 0 3 IIAF CCOc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1 605840 XUERVGJGYIHFQZ-UHFFFAOYSA-N 427.976 4.230 0 1 IIAF CCc1c(CC(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1 13758436 ZDVUQFJQSSYSFB-UHFFFAOYSA-N 442.515 4.251 0 1 IIAF COc1ccc([C@@H]2Sc3c(ccc(Cl)c3Cl)N(CCN(C)C)C(=O)[C@@H]2O)cc1 27732655 IJGMQGJBRDNOQJ-MSOLQXFVSA-N 441.380 4.105 0 1 IIAF COCCn1c(-c2ccnc(N[C@@H](C)c3ccccc3)n2)c(-c2ccc(F)cc2)c(=O)n1C 28524314 PPPZUTSCJWUHDG-KRWDZBQOSA-N 447.514 4.269 0 1 IIAF O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1 29399206 BODQJJXRLLGDOE-AYLUNBTKSA-N 427.463 4.191 0 1 IIAF O=C(Nc1cccc(C(F)(F)F)n1)c1nc(CN2CCC(F)(F)CC2)c2ccccn12 71318974 JOMBGLWLVGEFQD-UHFFFAOYSA-N 439.388 4.232 0 1 IIAF O=C(NC1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1ccc(F)cc1 72184872 NXMOJJFAOXKJGH-JOCHJYFZSA-N 442.897 4.392 0 1 IIAF OCCN1CCN(CC/C=C2\c3ccccc3S[C@H]3C=CC(C(F)(F)F)=C[C@H]23)CC1 72481725 DTTVNHWDONBIKE-HEZDKAGVSA-N 436.543 4.219 0 1 IIAF world Cc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)n1 84633513 ATMNAZBUYJZBIG-UHFFFAOYSA-N 426.952 4.127 0 1 IIAF CNC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(c4ccccc4)C3=O)cc2)ccn1 96142556 OYRNPJSGANYXQT-UHFFFAOYSA-N 446.467 4.099 0 1 IIAF CN1CCN(c2cccc(Nc3nc4c(OCc5cccc(Cl)c5)cccn4n3)c2)CC1 96169766 QWEPJFLBYVYXQF-UHFFFAOYSA-N 448.958 4.457 0 1 IIAF CN(C)CCC(=O)Cc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 96169932 NSUQGLIGCCINLG-UHFFFAOYSA-N 425.598 4.174 0 1 IIAF CCN(CC)C(=O)[C@]1(C)c2c(n(CCF)c3ccccc23)-c2ccccc2S1(=O)=O 96909177 MSXAVCMNBBGKQT-QHCPKHFHSA-N 428.529 4.149 0 1 IIAF O=S(=O)(c1cccc(Cl)c1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccc(F)c2)cc1 100092857 OOTZVCJLOCQSSG-JKHIJQBDSA-N 442.943 4.275 0 1 IIAF O=c1c(C(c2cccc(O)c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 103637607 LXTVKBFWHDKLEN-UHFFFAOYSA-N 428.396 4.196 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)Nc4cccc(F)c4)c3)ncnc12 114347278 MYNMWFXSBRRDCA-UHFFFAOYSA-N 430.443 4.124 0 1 IIAF Cc1cc(O[C@H]2CC[C@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc2n1 118731879 DSCYKMLLTNUFDH-OALUTQOASA-N 427.508 4.196 0 1 IIAF COc1cc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2)ccc1NC(=O)C1CC1 474609747 UJPLYBTVXUJZKQ-UHFFFAOYSA-N 444.466 4.492 0 1 IIAF COc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccnc1Br 587545459 MNEVCSKDYLPWQH-MAUKXSAKSA-N 428.238 4.261 0 1 IIAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575453 BRWKCALRYLFGRP-UGKGYDQZSA-N 434.448 4.259 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599386 FSSTULDYFPPIQR-MOUXGWKHSA-N 434.444 4.067 0 1 IIAF C[C@H](Oc1cccnc1)[C@@]1(/C=C/N(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587742093 PZSGIPHTBRGDQI-QOYRIUNQSA-N 434.353 4.256 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3cccc(OCC(F)(F)F)c3)N12 962676981 YRJZYYPFOCAUAS-KNQAVFIVSA-N 430.426 4.364 0 1 IIAF Cc1cc(Cl)c2nc([C@@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cn2c1 962700293 QLWWVJRTVBGSEG-GDBMZVCRSA-N 427.785 4.142 0 1 IIAF COc1cc([C@H]2NCCc3cc4cccc(OC)c4nc32)ccc1OCc1ccncc1 963051525 YSQZRXSEHDJTSM-RUZDIDTESA-N 427.504 4.461 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)CCc1n[nH]c2ccccc12 963133450 BIWMDAUUIVIZJJ-HTAPYJJXSA-N 442.541 4.114 0 1 IIAF CCOc1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1N 963190048 NSODXAARJBNOOY-KUHUBIRLSA-N 428.838 4.202 0 1 IIAF CCOC(=O)CC[C@@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199964 WSUOIRIQOUKILD-IUODEOHRSA-N 447.759 4.059 0 1 IIAF Cn1cc([C@H](CNC(=O)c2cc(F)cc(Cl)c2Cl)N2CCC(F)(F)CC2)cn1 1772588482 WWZXBUCCIBRKNL-HNNXBMFYSA-N 435.277 4.068 0 1 IIAF COc1cc(CNC(=O)/C=C/c2ccccc2OCc2nc(C)c(C)nc2C)ccc1O 1857557827 PHLHNQCSFGYELU-ZRDIBKRKSA-N 433.508 4.025 0 1 IIAF Cc1cc(C)nc(NC(=S)N2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 1857638367 ATFNRYRRWAXZQM-UHFFFAOYSA-N 436.503 4.308 0 1 IIAF CCOc1ccccc1CCn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1 1857767639 LAHJCVJYCGEQRW-UHFFFAOYSA-N 428.418 4.390 0 1 IIAF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356481163 GBASRNPKZKITEM-HAZLNKNWSA-N 434.661 4.301 0 1 IIAF COc1cc([C@@H]2Oc3c(c(OC)c(OC)c4c3oc3ccccc34)O[C@H]2CO)ccc1O 2356857080 SGJYPKKJGHMZAM-HKUYNNGSSA-N 438.432 4.191 0 1 IIAF c1ccc([C@H](c2cccnc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 26504868 WOQKQQKRKFQPGK-RUZDIDTESA-N 447.546 4.122 0 1 IIAF COc1cc(OC)cc(Oc2ncccc2-c2n[nH]c(NCc3ccc4c(c3)OCO4)n2)c1 28563880 OEKZGZXNKQISSF-UHFFFAOYSA-N 447.451 4.017 0 1 IIAF COc1ccccc1N1CCN(C[C@@H](C)Nc2nc(C(F)(F)F)nc3ccccc23)CC1 29127168 OPFJKGKEIAOBJQ-MRXNPFEDSA-N 445.489 4.280 0 1 IIAF Cc1ccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 38147526 TZARPZJTYSMAPS-DPZBCOQUSA-N 436.571 4.260 0 1 IIAF CC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1 45319121 SGGGHTSFSWEZKS-UHFFFAOYSA-N 425.462 4.109 0 1 IIAF Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1)N(C(=O)[C@@H]1CCC(=O)N1)c1ccccc1 82055885 QQVCTFVSUFDGLP-WIOPSUGQSA-N 441.531 4.295 0 1 IIAF COc1ccc(/C=C(/[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)[N+](=O)[O-])cc1 84670632 HOBARODXGCPIQP-AEUZFIIDSA-N 438.505 4.341 0 1 IIAF COc1ccccc1[C@H]1C(S(C)(=O)=O)=C(O)C(=O)N1c1ccc(-c2ccc(C)o2)cc1 96176819 MEGBELXWYLKVMI-FQEVSTJZSA-N 439.489 4.166 0 1 IIAF CCOC(=O)c1csc(NC(=O)CSc2nc(C)c(C)n2Nc2ccc(C)cc2)n1 103189140 MNZIXDQUHWHCIP-UHFFFAOYSA-N 445.570 4.048 0 1 IIAF COc1cc(OC)c([C@@H]2c3cc4c(cc3O[C@@H](N3CCCC3)[C@H]2C)OCO4)c(OC)c1 105518690 KRINWZZUUKORDT-XYXGBRQHSA-N 427.497 4.023 0 1 IIAF Cc1ncc(NCC2CCOCC2)nc1-c1cc(N[C@H]2CC[C@H](N)CC2)ncc1Cl 115457576 HUYVAQQNPXUJGE-CALCHBBNSA-N 430.984 4.021 0 1 IIAF Cc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3nc(Nc4ncccn4)[nH]c3c2)c1 116258075 NDPRSQKMCOPISW-AREMUKBSSA-N 448.486 4.259 0 1 IIAF O=C(c1cccc(-c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)c1)N1CCCC1 139641692 SDCBMRRKJQBUOK-UHFFFAOYSA-N 431.511 4.282 0 1 IIAF O=C(N[C@@H](c1ccccn1)C(F)(F)F)c1ccc(C2CC2)c(OCC2CCOCC2)n1 207735703 PUQFVGGPORUVGE-IBGZPJMESA-N 435.446 4.193 0 1 IIAF O=C(O)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O 473152210 SQUYQSJFXLRDCP-VXKWHMMOSA-N 448.906 4.166 0 1 IIAF O=[S@](CCCc1nc2cc(C(F)(F)F)cnc2[nH]1)c1ccc(Br)cc1 586960279 OAOYDYCDJVXTKF-RUZDIDTESA-N 432.265 4.480 0 1 IIAF Fc1cc2[nH]c(CCn3ncc4cc(Br)ccc43)nc2cc1-n1cccn1 587001259 DJPGNMFTCKZVSK-UHFFFAOYSA-N 425.265 4.243 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3c(F)ccc(F)c3OC)[nH]c2c1 587132358 CGUMPSKZAYFZQO-UHFFFAOYSA-N 445.447 4.326 0 1 IIAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(F)cc(Br)c2[nH]1 587181731 AXHYCPAXXVKDMV-ZETCQYMHSA-N 449.065 4.183 0 1 IIAF Cc1nn(C)c(C)c1[C@]1(/C=C/N(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338543 CSZDAAOZQULZRI-ZRZKYUINSA-N 435.499 4.211 0 1 IIAF COC1=COC(COc2ccc(SC)cc2)=C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587411808 WEBIJWXRULVYTA-HSZRJFAPSA-N 425.506 4.484 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\C(=O)O)(c2ccc(F)cc2F)N1 587726568 XTVUXQJYLCBVSX-QPYWMZCSSA-N 426.232 4.285 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccccc2NC(=O)CCC(=O)O)N1 587743948 QIFHJDDLSQPMNT-GTJPDFRWSA-N 449.320 4.189 0 1 IIAF CC1=C[C@@]2(CC(=O)N1Cc1cccnc1)N[C@H](C)Cc1ccc(F)c(Br)c12 587756834 FTAOOLBCMDVABS-ASSNKEHSSA-N 430.321 4.049 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)n1ccc(C(F)(F)F)n1 587868092 JFQXGQURILUTQS-SECBINFHSA-N 433.312 4.089 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](C)N2 587870860 JZVUYYFWDARSIG-BZNIZROVSA-N 437.397 4.280 0 1 IIAF COc1ccc([C@@H](O)[C@@H](C)c2nc3c(I)cnc(Cl)c3[nH]2)cc1 587935864 JQRVCARGIPOSOZ-CLAHSXSESA-N 443.672 4.062 0 1 IIAF CCn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)c2ccccc21 653678246 FFMNQLRIMQJKNK-SAABIXHNSA-N 426.948 4.169 0 1 IIAF C[C@@H]1CC[C@]2(CN1Cc1ccccc1)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962626774 CJFFCDHIRUEDDC-VHEIIQRDSA-N 429.564 4.213 0 1 IIAF CCOC(=O)c1oc2ccc(NS(=O)(=O)c3cccc(Br)c3)cc2c1C 1772626917 TVPCEUWAXZXQSC-UHFFFAOYSA-N 438.299 4.481 0 1 IIAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@H]2C(=O)NCC(C)(C)CO)cc1 4046272 LRKNRWDRKKGWBI-ZCYQVOJMSA-N 445.563 4.132 0 1 IIAF O=C(OCCCc1ccc(F)cc1)[C@@H]1CCCN1C(=O)NC12CC3CC(CC(C3)C1)C2 13441714 DOCDNMZEILBTGO-LFCNWEHWSA-N 428.548 4.444 0 1 IIAF O=C(O)CCN1CCC(=C2c3ccc(Br)cc3OCc3cccnc32)CC1 27560770 WPSVQOFJEXNGDN-UHFFFAOYSA-N 429.314 4.109 0 1 IIAF CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(Cl)c(Cl)c1 29131172 SBAQYPMYNRQKBF-UHFFFAOYSA-N 434.367 4.425 0 1 IIAF CCCCN1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 40954963 BVPCSUOXZMCYMH-JOXZBDCSSA-N 432.693 4.147 0 1 IIAF O=c1c(NCC2CC2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@H](c1ccccc1)CN2 82209616 FZDLMUPPMZLNNC-QHCPKHFHSA-N 438.531 4.048 0 1 IIAF CCCCCN[C@@H](c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1)c1nnnn1C(C)(C)C 96909674 MVQNVQRLTMULFK-VXKWHMMOSA-N 447.587 4.151 0 1 IIAF COP(=O)(OC)[C@H](OC(=O)COc1ccc(Cl)cc1)C(Cl)(Cl)Cl 103295078 ZAXAWPCCSQCUQA-NSHDSACASA-N 426.016 4.444 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc5[nH]ccc45)c3)ncnc12 114349764 XBSWTHNYRGYQNV-UHFFFAOYSA-N 436.475 4.074 0 1 IIAF CC(C)=CCC[C@]1(C)Oc2ccc(-c3coc4cc(O)cc(O)c4c3=O)cc2[C@H](O)[C@H]1O 142979796 DWPNEVWBBSMKOI-GVAUOCQISA-N 438.476 4.163 0 1 IIAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cc2N1 587126632 LMEFNDUSLHWDQA-NJGYIYPDSA-N 425.724 4.148 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(C1CCN(C(=O)C(F)(F)F)CC1)O2 587381106 FUDRYMYKYDDBMI-QFIPXVFZSA-N 432.442 4.239 0 1 IIAF Cn1cc([C@]2(c3ccccc3C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C(=O)O 587512978 QRVVXIJFLRKJAX-SANMLTNESA-N 445.471 4.209 0 1 IIAF CCOC(=O)COc1cccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587789010 ARTDWKGELYJJRK-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF COc1cccc(C(=O)Nc2ccc(C)c(OC3CCN(C(=O)c4cccnc4)CC3)c2)c1 653830173 XDGYKNXLPDVTDF-UHFFFAOYSA-N 445.519 4.335 0 1 IIAF COc1cc2c(cc1OC)[C@]1(c3ccccc3C(=O)c3cccc(C(=O)O)c31)N(C)[C@H](C)C2 962572813 QOAJNELLZQGYGA-RXAIFQJESA-N 443.499 4.115 0 1 IIAF CO[C@@H](C)c1ccc([C@@]2(CN)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962959117 RKYYYQWZQREBCZ-QMHKHESXSA-N 434.502 4.267 0 1 IIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@@H]2c1ccc(N)cc1 1772606344 YBNMPZPIVDTAMK-OAQYLSRUSA-N 425.492 4.429 0 1 IIAF COc1cc2c(=NC3CCN(C(C)C)CC3)nc(C3CCCCC3)[nH]c2cc1CCCN 1857546995 YXHAVJNQULZNCT-UHFFFAOYSA-N 439.648 4.284 0 1 IIAF COc1cccc(C(c2c(N)c3ccccc3oc2=O)c2c(N)c3ccccc3oc2=O)c1 1857571581 WQPIJWMKFYIWHR-UHFFFAOYSA-N 440.455 4.253 0 1 IIAF Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NC[C@H]3CCCN4CCCC[C@H]34)c2o1 2356424191 QBNKOCLPOQKJRB-TZIWHRDSSA-N 434.536 4.285 0 1 IIAF CC(C)CC=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356795709 MJNZDOFSKGXVJU-VPMGXJETSA-N 434.661 4.301 0 1 IIAF CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCCCN2C)c2ccccc21 13764003 ZACXBXOUYZFGFI-VWNXMTODSA-N 447.583 4.173 0 1 IIAF CCCCc1nn([C@@H](C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832671 HZRZZXFVGPKWLK-KRWDZBQOSA-N 431.544 4.254 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2C[C@@H]3OC(=O)C(C)=C3[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@@H]1C 15055036 GNUFDZISEWLEOG-KLBILCMJSA-N 430.541 4.440 0 1 IIAF endogenous,in-man CC(C)(COCC(=O)O)CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 26659710 LDGXKKJTTYCWMP-HSZRJFAPSA-N 430.976 4.174 0 1 IIAF Cc1cc(CN2CCN(C(C)C)CC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1 29042498 CZEDAPGUDUPBHW-UHFFFAOYSA-N 443.595 4.418 0 1 IIAF COc1ccc(NC(=O)OC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1 43527740 AWKHOOSLRGVYJA-QFUCXCTJSA-N 448.523 4.480 0 1 IIAF biogenic FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CCN(CC5CC5)CC4)nc32)c1 73277343 OIURYDDEAAXEAG-UHFFFAOYSA-N 446.477 4.248 0 1 IIAF CCCCNc1nc(N2CCN(Cc3ccccc3)CC2)nc2cc(OC)c(OC)cc12 82129019 YXNJZXDGBXYNPS-UHFFFAOYSA-N 435.572 4.181 0 1 IIAF CC(C)(C)CNCc1ccc2c(c1)C[C@H](NC(=O)c1ccc(OC[C@@H]3CCCO3)cc1)C2 96174224 LLOLGEHUVFTRAD-NOZRDPDXSA-N 436.596 4.277 0 1 IIAF COC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccn(C)c(=O)c3)cc2)C(=O)O1 96178541 CEZXLGMJECLVEW-SIBVEZHUSA-N 432.520 4.498 0 1 IIAF CC(=O)O/C=C(/CCOC(C)=O)[C@H]1C[C@H]2O[C@@]2(CC/C=C(\C)CCC=C(C)C)C(=O)O1 140614733 YEENEYCFDXJHTE-YPPMOKLMSA-N 434.529 4.313 0 1 IIAF C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@]2(CCCC3(C2)OCCO3)OC1=O 142702824 ICCBJVLUCAVZMA-UUOWRZLLSA-N 438.524 4.012 0 1 IIAF O=C(N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)C1CCOCC1 167234324 QGWCKOWYCARHDQ-HSZRJFAPSA-N 446.551 4.108 0 1 IIAF O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@@H](c2ccco2)[C@H]1C(=O)c1ccco1 169689895 WDQWOQNTQWSXDL-HOTGVXAUSA-N 426.837 4.292 0 1 IIAF CC(C)CCOc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707233 OLIIOLNWVGRTII-IBGZPJMESA-N 432.524 4.039 0 1 IIAF O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ncc2OCCN1Cc1ncccc1F 206189828 RGQDWQPNVJCOBZ-UHFFFAOYSA-N 433.361 4.216 0 1 IIAF O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc2cc3n(c2c1)CC1(CCC1)CNC3=O 218279110 FZWGNHJZSHZQPC-UHFFFAOYSA-N 439.519 4.052 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(Cl)c(F)c2)cn1 221907780 VTNGUBXZQCZZRS-NVGCLXPQSA-N 448.861 4.311 0 1 IIAF C=C1C(=O)O[C@H]2[C@H]1CC/C(CO[C@H](C(=O)OCC)c1ccccc1)=C\CC[C@@]1(C)O[C@H]21 222174023 MWSKNOPYFUXNCP-ZTBWVNTPSA-N 426.509 4.063 0 1 IIAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@@]12C)N(C)C 255236215 MQGVVZAELVVNOC-TXDCJDIYSA-N 446.720 4.249 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 586939217 ZFCJADQMIKOLPN-GFCCVEGCSA-N 431.370 4.037 0 1 IIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587230555 HVSCTHQCDCUFSJ-VXGBXAGGSA-N 448.283 4.381 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)CCC(O)CC1 587237760 WADNXMFNGJYKAG-UHFFFAOYSA-N 437.544 4.049 0 1 IIAF C[C@@]1(CC(=O)Nc2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330887 CEWAODWLOSSZSR-ZCYQVOJMSA-N 449.434 4.406 0 1 IIAF C[C@]1(c2cn(CC(N)=O)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340850 IEDXMBDICAKWBF-AZGAKELHSA-N 444.462 4.246 0 1 IIAF CC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517824 VWWAARZKGVXZEM-IQGLISFBSA-N 443.540 4.090 0 1 IIAF CN(C)/C=C/[C@@]1(c2cccc3ncoc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568785 DPLSKPMPNIGWFC-ABZVBJSCSA-N 428.444 4.466 0 1 IIAF CC(C)(C)OC(=O)NC[C@@]1(C2CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570001 HTDJMHNKYDSYDZ-CYFREDJKSA-N 425.481 4.417 0 1 IIAF C[C@@]1(CC(=O)Nc2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570728 XJVYHOKHYAKYHU-REWPJTCUSA-N 425.387 4.420 0 1 IIAF CCN(CC)c1ccc2c(c1)OC(=O)C[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571521 LKBQEENHIWRYSH-ZEQKJWHPSA-N 445.471 4.405 0 1 IIAF CCOC(=O)c1c(N)sc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587614824 VAVZTSNKHFCKQD-SBUREZEXSA-N 439.489 4.398 0 1 IIAF O=C(c1cc(-c2ccc(Br)cc2)on1)n1ncc2ccc(Cl)cc2c1=O 587650630 AOTKZLDUFBUANL-UHFFFAOYSA-N 430.645 4.156 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)CCN3CCCCC3)c(=O)c3ccccc23)c(O)c1 587667905 UXBMIIPDDJJNBU-UHFFFAOYSA-N 448.567 4.132 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3(CCNCC3)Oc3ccccc32)N1 587799556 XWADUNGNIWFLRD-FPTDNZKUSA-N 431.349 4.271 0 1 IIAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4cccnc4)c(F)c3)c2)c1 653864177 WBJZSBCTXYEYEI-UHFFFAOYSA-N 442.450 4.213 0 1 IIAF CC(C)(C)OC(=O)Nc1cnc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cn1 962718331 YBKWTLDNVXAVQW-VBKZILBWSA-N 430.549 4.416 0 1 IIAF CN(C)C(=O)Oc1ccccc1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963178201 KLJDFBXPXPNURI-WBVHZDCISA-N 442.821 4.108 0 1 IIAF C[C@@H](c1cc(-c2cc(F)ccc2F)no1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F 1857627997 KLQNRPXWIPGFBE-LAJNKCICSA-N 432.377 4.181 0 1 IIAF CC(C)C[C@@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356570517 LCZMVUQKRUXUPG-QJOBKZAGSA-N 436.677 4.381 0 1 IIAF Cc1cc(C)nc(-n2nc(C)c3c(C(=O)O)cc(-c4cccc(Br)c4)nc32)n1 2659321 UFNRRXFRWZWBFG-UHFFFAOYSA-N 438.285 4.263 0 3 IIAF O=C(Nc1ccccc1)c1cnc(N2CCN(Cc3cccc(C(F)(F)F)c3)C2=O)o1 206019780 ITDZOCYJSHBMET-UHFFFAOYSA-N 430.386 4.388 0 3 IIAF COC(=O)[C@H]1CCC(=O)N1[C@@H](c1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 1654619 JVSZCAMFRJWINK-YKSBVNFPSA-N 449.503 4.119 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCCOC 4153383 NIRICFZEORXTEA-CTNGQTDRSA-N 434.895 4.122 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@H]1C(=O)NCCCN1CCCC1=O 4214332 NFKMKLXRDFXCNJ-ZEQRLZLVSA-N 443.588 4.228 0 1 IIAF COc1c(OC)c2c(c(OC)c1-c1c[nH]c3ccccc13)O[C@H]1Nc3ccccc3[C@]21O 13462680 DKIGWCWTSWEVBG-RPBOFIJWSA-N 430.460 4.241 0 1 IIAF biogenic C/C=C(/C)C(=O)O[C@@H]1C[C@]2(C)[C@@H]3C(=CC[C@H]2C(C)(C)[C@H]1OC(=O)/C(C)=C\C)CO[C@H]3O 34207505 QIUKKMVHSSDMOM-DARZPGHJSA-N 432.557 4.090 0 1 IIAF CC(C)Cc1c(-c2ccc(OCc3ccccc3)cc2)cnc2c(-c3nnn[nH]3)cnn12 34820079 DBWNJRPFMZCMCV-UHFFFAOYSA-N 425.496 4.354 0 1 IIAF O=C1CCCCCN1c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40862878 KPMPPXUKYTVSCG-UHFFFAOYSA-N 433.443 4.022 0 1 IIAF c1ccc2c(c1)SCCc1c-2n(CCc2nnnn2CCN2CCCC2)c2ccccc12 40938407 AAUVLIMIODUMQN-UHFFFAOYSA-N 444.608 4.282 0 1 IIAF CCCCc1cc(OC2CCN(CCS(=O)(=O)NC(C)(C)C)CC2)c2ncccc2c1 59029378 IVQAEXPSYGMKTP-UHFFFAOYSA-N 447.645 4.139 0 1 IIAF COCCNC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc(F)cc1 82141297 YDSYNQLDGOZMPH-UHFFFAOYSA-N 448.420 4.290 0 1 IIAF NC1CCN(c2ccc(-c3nc4snc(C5CCCCC5)c4c(=O)[nH]3)c(F)c2)CC1 84619156 BIRFZKIJHKMWAB-UHFFFAOYSA-N 427.549 4.161 0 1 IIAF CCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c1O2 85997961 BPLOIYJGDMQIBX-UHFFFAOYSA-N 428.437 4.288 0 1 IIAF biogenic O=C(Nc1ccccc1)c1c(-c2ccccc2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] 101619839 QKTFHLXJYIRZAS-UHFFFAOYSA-N 425.366 4.045 0 1 IIAF Cc1cc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2)no1 103248929 NZTINPKUMFFOJT-UHFFFAOYSA-N 440.308 4.021 0 1 IIAF CNC(=O)[C@@H](CCCCCCC(=O)Nc1cccc(-c2ccc(C(=O)O)cc2)c1)N=O 169724777 FXMFVAHFHJMAQP-HXUWFJFHSA-N 425.485 4.212 0 1 IIAF Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(Cl)c(Cl)c3)n2)n[nH]1 205786548 GJAFGIYDCWQVAO-UHFFFAOYSA-N 433.347 4.054 0 1 IIAF CN(CCO)c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncs1 224313082 SPZMGDPSGXEAIO-UHFFFAOYSA-N 437.443 4.390 0 1 IIAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N(C)C)C(C)(C)C3)cc12 226063987 ZWVAYSKSSFNSIF-UHFFFAOYSA-N 436.531 4.334 0 1 IIAF COc1c(C(=O)N2CC[C@]2(C)C(=O)N(C)Cc2ccc(Cl)cc2)csc1Cl 299821752 LZWCFMJRFJMIGO-LJQANCHMSA-N 427.353 4.327 0 1 IIAF NS(=O)(=O)c1cccc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c12 587015075 DPVLJGJCDISTHN-UHFFFAOYSA-N 425.322 4.308 0 1 IIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cnc(Cl)[nH]c-4n3)nc2n1 587115565 QADGUTOBUSPAIR-UHFFFAOYSA-N 427.843 4.424 0 1 IIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(C(=O)N(C)C)cc4[nH]3)c(F)c2)c1 587147019 FUGAGJJTVQPIJU-UHFFFAOYSA-N 433.439 4.445 0 1 IIAF O=C(c1ccc(Br)cc1F)c1c(CO)oc2cc(Br)cnc12 587275940 ICTVXJPBKYDWCZ-UHFFFAOYSA-N 429.039 4.215 0 1 IIAF CCn1cc(-c2nn(-c3ccccc3F)cc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587384988 KULSRDMGLYXOKV-QFIPXVFZSA-N 431.471 4.492 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H](F)C1 587567031 BLMLJXGLZXIRIG-PNCHPQGNSA-N 429.444 4.072 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)o1 587567544 DHXPDBCBFSYQRU-YJBOKZPZSA-N 434.185 4.293 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)ncc2O)N1 587687148 XNTBHQHVHOFHNC-VPTHRUTESA-N 430.115 4.249 0 1 IIAF COC(=O)C[C@@]1(Cc2ccc(F)c(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587724378 HMDDPXBICVGQGJ-PRWKNARSSA-N 442.275 4.402 0 1 IIAF CCOC(=O)C1CCN(C(C)(C)[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587772215 YTKHNVKXPWMFAA-DJJJIMSYSA-N 441.385 4.217 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1CCCc3cccc2c31 587791718 MOGKOIITZPXLFA-VERVWZFWSA-N 443.316 4.101 0 1 IIAF CCCS(=O)(=O)c1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587845975 CHAJPQJEDCBPDP-HXPMCKFVSA-N 426.351 4.396 0 1 IIAF CC(C)c1cccc(OCCN2[C@H]3CC[C@H]2CC(NS(=O)(=O)c2ccc(F)cc2)C3)c1 653688509 DZLVUHJQAQTQCL-VXKWHMMOSA-N 446.588 4.302 0 1 IIAF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccc(Cl)cc1)c1ccccn1 653876650 LVBGNDNAMQIFKN-QFIPXVFZSA-N 444.926 4.355 0 1 IIAF COc1ccc2c(c1OC)[C@](c1ccc(F)cc1)(C1CCN(C(C)=O)CC1)N(C)[C@@H](C)C2 962632053 OLZQIKGRSFNZPQ-QLXKLKPCSA-N 440.559 4.221 0 1 IIAF CC(=O)Oc1ccccc1[C@]1(c2cc(F)cc(F)c2)NCCc2c1c(C(C)C)nn2C 962914271 DWCRLAUQUCOEDI-DEOSSOPVSA-N 425.479 4.185 0 1 IIAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)N[C@@H](CC)Cc4c3[nH]c3ccccc43)cc2c1=O 962965275 ZZTDVHOJNNTPOV-YHAMSUFESA-N 429.520 4.374 0 1 IIAF NS(=O)(=O)c1cccc(-c2ccc3nccc(-c4ccnc(C(F)(F)F)c4)c3n2)c1 1857638307 UNHBOZVTSNPRRO-UHFFFAOYSA-N 430.411 4.025 0 1 IIAF COc1cc2c(cc1OC)-c1n[nH]c(/C=C3\C(=O)Nc4ccc(Br)cc43)c1C2 1857648195 VOUDJRVLLXQFJD-ZSOIEALJSA-N 438.281 4.253 0 1 IIAF O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC[C@@H]3CCCC[C@H]32)ccc1F 1857759318 LTHMCIIOYDVCNX-RNODOKPDSA-N 438.471 4.309 0 1 IIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CN4CCN(C)CC4)C=C3C)o2)cc1 2356305555 NVABKVZZZJSILJ-WPFOTENUSA-N 438.616 4.390 0 1 IIAF CO[C@@H]1N(C(C)=O)[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(C)=O)CC[C@]5(C)[C@H]4CC[C@]312 2356537500 UZVGFXNDYQNJCY-OGDBFFTCSA-N 428.617 4.273 0 1 IIAF COc1ccc(-c2cc(CC3(C(=O)O)CCN(C(=O)OC(C)(C)C)CC3)on2)c(OC)c1 15924798 QYHQWCRXDKPPJG-UHFFFAOYSA-N 446.500 4.003 0 3 IIAF O=C(NCCc1c[nH]c2ccccc12)OCc1cn(Cc2cccc(C(F)(F)F)c2)nn1 203462944 IAPPQYUKDYXBED-UHFFFAOYSA-N 443.429 4.295 0 3 IIAF CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N21 1656506 LFLATYJCVQVKIN-SGNDLWITSA-N 440.547 4.231 0 1 IIAF CC(C)(CO)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4080171 RXYBLQSJDMJSCA-PKOBYXMFSA-N 439.314 4.359 0 1 IIAF O=C(N[C@@H]1CN(Cc2ccccc2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 12480498 PFVOIXGYBIMQIU-CLJLJLNGSA-N 448.538 4.160 0 1 IIAF biogenic CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)[C@H]1c1c(F)cccc1Cl 27719204 ZLOFFYZZVPTXOI-PMIVHWTLSA-N 433.867 4.167 0 1 IIAF CCNCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 27882617 CKABNURNABKRSF-UHFFFAOYSA-N 434.584 4.409 0 1 IIAF O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(F)cc1)O2)N1CCOCC1 29053876 IUWDZTKHESQPPS-UHFFFAOYSA-N 441.405 4.249 0 1 IIAF COC(=O)c1cc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)ccc1O 40568101 GOOVPEXSDSCUIM-UHFFFAOYSA-N 427.360 4.331 0 1 IIAF CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(Cl)nccn23)n1 63540198 ICDHVAJOGIGIOI-UHFFFAOYSA-N 426.883 4.076 0 1 IIAF COc1ccc(Oc2nc(NCc3cc(OC)cc(OC)c3)nc(N3CC=CCC3)n2)cc1 82066802 RDLUAJWYXSOWGO-UHFFFAOYSA-N 449.511 4.068 0 1 IIAF CN(C)C(C)(C)COC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081623 KSMGFKMDDJZMEO-NRFANRHFSA-N 449.551 4.230 0 1 IIAF COc1cc2nc(N3CCC(C)CC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82119630 ALNRHGNGYRTIID-UHFFFAOYSA-N 436.512 4.224 0 1 IIAF CCCC[C@@H](CC)CNc1nc(N2CCCN(C)CC2)nc2cc(OC)c(OC)cc12 82128674 WTDALGDYEIVQQF-GOSISDBHSA-N 429.609 4.417 0 1 IIAF O=C1NC(=O)/C(=C/c2ccc(OCCSc3nnc(Cc4ccccc4)o3)cc2)S1 84713555 BETUTZKMTWUHHR-ATVHPVEESA-N 439.518 4.155 0 1 IIAF COc1cccc([C@H](CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2c(O)cc(OC)cc2OC)c1 95580998 AXRPHVYDKCROJC-FVJLSDCUSA-N 427.541 4.445 0 1 IIAF O=S(=O)(Nc1cccc(CCO)c1)c1ccc(-c2ccc(Br)cc2)cc1 95582177 JDFHTHCSCMMBDG-UHFFFAOYSA-N 432.339 4.452 0 1 IIAF CCCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@H]2C5 101149047 ZLCHACBECUMKAL-OAHAWELDSA-N 429.564 4.190 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)c(F)c2)c2cc[nH]c2c1=O 146474223 YNAXGMFUTMAGGX-UHFFFAOYSA-N 430.432 4.008 0 1 IIAF COC(=O)C[C@@H](c1ccc(OC)c(O[C@H]2C[C@@H]3CC[C@@H]2C3)c1)N1C(=O)c2ccccc2C1=O 166688713 UMSYBIIWWSFGHU-KHNCNGADSA-N 449.503 4.163 0 1 IIAF COCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc2sc(C)nc2c1 169696031 DJMKCXKCKZTOAV-SFTDATJTSA-N 436.533 4.249 0 1 IIAF COC(=O)C[C@H](c1ccc(OC)c(O[C@H]2C[C@H]3CC[C@H]2C3)c1)N1C(=O)c2ccccc2C1=O 253694580 UMSYBIIWWSFGHU-JGGXIQRISA-N 449.503 4.163 0 1 IIAF O=C(Nc1ccc(F)cc1Cl)c1ccn(S(=O)(=O)c2cccc(C(F)(F)F)c2)n1 473083626 CBMJZNLELPFGAN-UHFFFAOYSA-N 447.797 4.184 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 586934805 AZHGMDORIYCJIO-AWEZNQCLSA-N 432.855 4.306 0 1 IIAF O=[S@](CCCc1nc2cc(C(F)(F)F)ncc2[nH]1)c1ccc(Br)cc1 586961215 SVTHAQPQJNOQOJ-RUZDIDTESA-N 432.265 4.480 0 1 IIAF Brc1cnc2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc2c1 587000340 MFLGBODOOFOWJT-UPHRSURJSA-N 437.091 4.425 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3OCc3cscn3)[nH]c2c1 587029615 RIZGNMUEJKPROP-UHFFFAOYSA-N 442.566 4.344 0 1 IIAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4c(N)ncnc4[nH]3)c12 587167725 BSDZNZWVBLOMNB-UHFFFAOYSA-N 428.475 4.476 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)cc(I)c1O)O2 587385718 FZNODXNEARHUDD-AWEZNQCLSA-N 429.641 4.247 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2ncc(Br)nc12 587545436 MHHFUZPUTHPCCE-HNAYVOBHSA-N 438.237 4.129 0 1 IIAF C[C@]1(c2ccc(NC(=O)CCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576091 FUNKNQYWMGARSB-RCZVLFRGSA-N 447.443 4.073 0 1 IIAF COc1ccc(C)cc1[C@@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595295 QZLQWOXKFGWRTH-WIOPSUGQSA-N 434.444 4.431 0 1 IIAF CCn1cc(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587723740 XOKKIQSGPCICGC-MLCYQJTMSA-N 430.268 4.072 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc(-c3cc(C=O)ccn3)c2)N1 587770907 KNSXTDJPCFPKPP-GTJPDFRWSA-N 426.289 4.481 0 1 IIAF C[C@@]1(c2ccc(F)cc2Br)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962623402 BLYHNLMVWQOJAX-DYVFJYSZSA-N 448.210 4.349 0 1 IIAF COc1ccc(-c2cc([C@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)on2)cc1 962697711 LVDHMGIQEAGHKS-MJGOQNOKSA-N 436.361 4.196 0 1 IIAF CCCc1nnc(-c2ccc([C@@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cc2)o1 962951348 GOSSMYUYMLRSKE-BEFAXECRSA-N 433.842 4.309 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)C1 1857575988 ZJXZHLUKEUKDFU-CQSZACIVSA-N 431.880 4.168 0 1 IIAF Cc1ccccc1-n1c(Cn2cc(COc3cccc(F)c3)nn2)nc2ccccc2c1=O 1857642798 ZACOPLCUCBEOJV-UHFFFAOYSA-N 441.466 4.052 0 1 IIAF C[C@H](CO)CC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H]1C 2356636562 MDURQBXEJWFCKW-FSACNQMKSA-N 434.661 4.399 0 1 IIAF C[C@H](NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1)c1ccc(F)cc1 790683 WYJJHCUSFWZXGP-MTNREXPMSA-N 442.531 4.476 0 1 IIAF O=C(NC[C@H]1CCCO1)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 867014 DBRZLZGTFINYHF-HZSPNIEDSA-N 446.832 4.245 0 1 IIAF C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381396 LRYRZYLRIPZOMM-QDSKXPNFSA-N 446.547 4.217 0 1 IIAF COc1cc2c(cc1OC)[C@H](C(=O)NCCC1=CCCCC1)[C@H](c1cccnc1)N(C)C2=O 4733101 ILVCRNFJWDIUIB-ZEQRLZLVSA-N 449.551 4.016 0 1 IIAF CN1CC=C(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Br)oc23)CC1 25990296 PSTGYBOOBIPBAU-UHFFFAOYSA-N 428.282 4.353 0 1 IIAF COc1ccc(OC)c(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 40980847 YDCCUGWQZZRBSK-UHFFFAOYSA-N 431.080 4.187 0 1 IIAF O=C1OC2(CCC(C(=O)Nc3ncc(-c4cccc(CF)c4)cn3)CC2)c2cnccc21 45320469 SKZUSZAWDBQAEK-UHFFFAOYSA-N 432.455 4.203 0 1 IIAF CCn1c(CN2C(=O)COc3ccc(C)cc32)nnc1SCc1ccc(Cl)cc1 71315949 GHARCXCQCTVSBZ-UHFFFAOYSA-N 428.945 4.478 0 1 IIAF COc1ccccc1CCNC(=O)c1cnc(N2CCCCC2)nc1-c1ccc(F)cc1 82141487 RADRSFZXOMXEMC-UHFFFAOYSA-N 434.515 4.254 0 1 IIAF COc1cccc(CNC(=O)c2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1 82158390 MSJCVIDKNLTFQF-UHFFFAOYSA-N 445.475 4.378 0 1 IIAF O=c1oc2ccccc2cc1-c1csc(N2N=C(C(F)(F)F)C[C@@]2(O)C(F)(F)F)n1 95587496 JQGHEJPGSXVIHL-OAHLLOKOSA-N 449.332 4.296 0 1 IIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@H]23)cc1 95874725 MNVKTPNSCZKPGU-ZONZVBGPSA-N 441.575 4.122 0 1 IIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@H](CO)N3)cc1 95878230 BMCPIBMZEJJZMY-IEZKXTBUSA-N 432.495 4.491 0 1 IIAF CCN(CC)CCOc1ccc([C@H]2[C@@H]3CCc4cc(OC)ccc4C3=NN2C(C)=O)cc1 96932217 YWQRMQADBLJRKZ-RSXGOPAZSA-N 435.568 4.286 0 1 IIAF Cc1csc(C2(NC(=O)c3cc(OCC(F)(F)F)c(C4CC4)cn3)CCOCC2)n1 146619998 CBRRLUJNELMTJJ-UHFFFAOYSA-N 441.475 4.101 0 1 IIAF O=C1C[C@H](Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c2c(Br)cccc2O1 587004307 SSPXZPAQGXDBJC-QMMMGPOBSA-N 437.196 4.282 0 1 IIAF CC1=C(c2ccc3nc([C@@H](c4ccccc4)N(C)C(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 587189633 BYFMQCIQJYGTIO-JOCHJYFZSA-N 447.539 4.275 0 1 IIAF CCN(CC)c1ccc2c(c1)OC(=O)C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571508 LKBQEENHIWRYSH-BVAGGSTKSA-N 445.471 4.405 0 1 IIAF Cn1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C=O 587578601 RHZKLADLJDBHFM-OZXSUGGESA-N 425.440 4.449 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(Br)ccc12 587679945 GCDTYNXAYPKIAS-WNWIJWBNSA-N 440.110 4.081 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)ccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587736146 ZAGRJRZJKQIJEN-YBTHPKLGSA-N 440.284 4.077 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3C[C@@H](O)[C@@H](C2)N3Cc2ccccc2)N1 587766622 GOEJBIILTVKKEE-NWHINXCMSA-N 445.376 4.116 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587770137 CHZDFJBZLSPZGD-XCICJSLASA-N 425.342 4.490 0 1 IIAF CCOC(=O)CCC[C@]1(CC(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587798969 QNEXSKNDFSUACK-ZUOKHONESA-N 444.341 4.004 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc3c(s2)SCC(=O)N3)N1 587855956 HQBOPVBORCBIII-CQLKUDPESA-N 427.364 4.492 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(c1cccc3[nH]ncc13)N(C(=O)c1ccccc1N)CC2 963156044 NLVPAVZJAPJNGW-SANMLTNESA-N 442.519 4.124 0 1 IIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccnc(Cl)c2)N1C(=O)c1ccccc1 963421032 XXEAMEUNUJUHCR-SIKLNZKXSA-N 431.879 4.457 0 1 IIAF CC1(C)C[C@H](c2cc(F)ccc2F)N(c2ccn3ncc(NC(=O)c4cnccn4)c3n2)C1 1772655766 DTAWNRUMOCQMSC-LJQANCHMSA-N 449.465 4.027 0 1 IIAF C[C@H](Cc1cc2ccccc2[nH]c1=N)C(=O)N1CC[C@H]2OCCC[C@@]2(Cc2ccccc2)C1 1857578052 GHLVSAXYXZMNAR-NMJGOYCLSA-N 443.591 4.466 0 1 IIAF CC1=C[C@H](CNC(=O)c2ccncc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356329958 DFVXRBZYJKXKMM-BHDDXSALSA-N 431.540 4.354 0 1 IIAF C[C@]1(O)CCN(C(=O)c2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 2356752271 HPKQCXGMDXOXNS-HFMPRLQTSA-N 438.524 4.024 0 1 IIAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@]4(O)[C@H]5CC(=O)[C@@H]6CC(=O)CC[C@]6(C)[C@@H]5C[C@@H]4[C@@H]3CN2C1 2356851669 QIIPLDGFOSWORQ-NWBCYSBISA-N 427.629 4.095 0 1 IIAF O=C(O)Cc1nn(Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(=O)c2ccccc12 13449067 MMYIEVGJCMQIAK-UHFFFAOYSA-N 437.455 4.394 0 1 IIAF CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCCCC1)c1ccccc1S2 27872980 DGLOLMVQGRXGTB-UHFFFAOYSA-N 431.627 4.416 0 1 IIAF COc1ccc(Nc2nnc(-c3cn(C4CC4)c4c(OC)c(F)c(F)cc4c3=O)o2)cc1 64235637 XVBPULOYMRYFNP-UHFFFAOYSA-N 440.406 4.425 0 1 IIAF CC(C)[C@@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C(F)(F)F 72125713 QAACMLAGVGSRKU-GOSISDBHSA-N 430.434 4.214 0 1 IIAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(Cc4cccnc4)C[C@H]23)cc1 95875537 IZWGFYAZZFSOPV-JCYYIGJDSA-N 427.592 4.482 0 1 IIAF C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167887 UQGGGWPEJGYTIR-JTSKRJEESA-N 440.436 4.075 0 1 IIAF NC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 100419961 XOKJAUGNWNNLFZ-UWELNFAVSA-N 442.915 4.146 0 1 IIAF COc1cc2c(Nc3ccc(Cl)c(C)c3)ncnc2cc1OC[C@@H]1CN(C)CCO1 114824263 QTMIYSYKAIPGKO-INIZCTEOSA-N 428.920 4.053 0 1 IIAF C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118924970 QJHBFNMJACPGRR-FWWTVLDCSA-N 434.661 4.303 0 1 IIAF O=C(O)c1ccc(Nc2ccc(S(=O)(=O)NCC3CC3)c(C(F)(F)F)c2)c(Cl)c1 143532756 NZIXVBDZBUXTGJ-UHFFFAOYSA-N 448.850 4.489 0 1 IIAF CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@@H](O)[C@@H](C)C/C=C\Cc2cccc(O)c2C(=O)O1 169367869 VFCUJHFLFHQCRD-UKFOQGJXSA-N 439.552 4.350 0 1 IIAF COc1cc2oc(-c3ccc(OC(=O)N4CCCCC4)cc3)cc(=O)c2c(OC)c1OC 205735694 QLVVBORSFYQSCT-UHFFFAOYSA-N 439.464 4.471 0 1 IIAF Cc1cc(-c2cc3c(c(F)n2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)on1 299870900 XCKMTTIMJCPQJO-QHCPKHFHSA-N 447.401 4.079 0 1 IIAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(F)cc(C(=O)O)c4[nH]3)c2)cc1 586930277 BHJGVYLFDQOLGG-UHFFFAOYSA-N 439.468 4.201 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4sc(C)nc4C)[nH]c3c2)cc1 587010843 DRXKWDDOPQHSPC-UHFFFAOYSA-N 428.539 4.036 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3cnncc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587056849 SCXCHSQUMSAMRL-QGZVFWFLSA-N 430.295 4.225 0 1 IIAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cnccc5[nH]4)(C3)C1)C2 587088917 UWDOABCVTRZIEM-VRTLLEBXSA-N 430.339 4.360 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cn(-c4ccccc4)nc1-c1cnn(C)c1C)[C@@H](C2)C3=O 587431732 LXHUFLSFDGIGQM-BVZFJXPGSA-N 426.476 4.079 0 1 IIAF CCn1cc(Br)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587539562 FCWTVGHWQFNXPG-UZLBHIALSA-N 429.270 4.248 0 1 IIAF Cc1cc2cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c3nnnn3c2cc1C 587794617 NKCHCMJRMANRIV-FKIZINRSSA-N 440.320 4.420 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CSc2nnnn2-c2ccccc2)N1 587842830 GQMMJUKNAAOIRE-CWTRNNRKSA-N 448.365 4.106 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](C)[C@H](O)c3ccc(OC)cc3)nc2c1 587934312 BYLCEYKASYBMNP-ZMZPIMSZSA-N 433.302 4.348 0 1 IIAF COc1cc(-c2nc(-c3ccnc(C)c3)c3n2C[C@@H](CF)OCC3)ccc1OC(F)F 1772637736 WYTHHHIIQQUQJM-MRXNPFEDSA-N 433.430 4.441 0 1 IIAF COc1cc(CNC(=O)/C=C/c2ccc(OCc3nc(C)c(C)nc3C)cc2)ccc1O 1857558961 LVKFVOKMCXCIRH-XYOKQWHBSA-N 433.508 4.025 0 1 IIAF O=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc(-c2ccsc2)cc1 1857614918 SMNHGHQEQJKZTP-UHFFFAOYSA-N 435.593 4.453 0 1 IIAF COc1ccc(C(=O)NC2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)cc1 1857636749 JXDIHDPPKLQFLI-UHFFFAOYSA-N 435.503 4.075 0 1 IIAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4310446 LQJBUSORTVMUJX-MISYRCLQSA-N 437.943 4.278 0 1 IIAF COc1cc(C(=O)N(Cc2cc3ccc(C)cc3nc2N(C)C)C2CC2)cc(OC)c1OC 12077843 DCWIJQZQUJTRSZ-UHFFFAOYSA-N 449.551 4.440 0 1 IIAF COc1cccc([C@H](C)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 26156945 JUNDJOOSHBSSDD-NZQKXSOJSA-N 438.593 4.244 0 1 IIAF CC(C)(C)c1nc2cc(S(=O)(=O)CCC(F)(F)F)ccc2n1CC1CCOCC1 29046555 UKOOBQMOBWUTAH-UHFFFAOYSA-N 432.508 4.487 0 1 IIAF CN1CCN(CC(=O)Nc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)CC1 45210469 QYNRXFHSKRBAIW-UHFFFAOYSA-N 431.565 4.144 0 1 IIAF O=S(=O)(C1CCCCC1)N1CCN([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72101641 SNBIGQYCRPLBAJ-QFIPXVFZSA-N 434.005 4.105 0 1 IIAF CCC(CC)C(=O)Nc1ccc(N2CCN([C@H](C(=O)OC)c3ccccc3)CC2)c(F)c1 72181598 WEUJYLUIDOWNGH-QHCPKHFHSA-N 441.547 4.237 0 1 IIAF O=C(Nc1cc(F)ccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2CC1CCCC1 95894236 WTRKDMMOUQDFDS-VJBWXMMDSA-N 427.495 4.336 0 1 IIAF CC(C)(O)C1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1 96168783 GDHPTWNAACVDIF-UHFFFAOYSA-N 447.583 4.060 0 1 IIAF COc1cc(-c2c(COC(C)=O)c(COC(C)=O)cc3ccc4c(c23)OCO4)ccc1O 96909335 DIMYRAWROBIUIF-UHFFFAOYSA-N 438.432 4.076 0 1 IIAF Nc1nccn2c1c(-c1ccc([C@@H](O)c3ccccc3)cc1)nc2[C@H]1CC[C@H](CO)CC1 100619042 RDJXMFGWEMDHFE-UQJUWTFNSA-N 428.536 4.326 0 1 IIAF NC(=O)c1cc(-c2ccn[nH]2)cn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc12 113655655 FPPAQOQEDKFECY-UHFFFAOYSA-N 448.530 4.495 0 1 IIAF N#Cc1ccc2nc([C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)[nH]c2c1 150319874 NPRSDLJOCFPENZ-VABKMULXSA-N 435.443 4.149 0 1 IIAF COC(=O)C(=C[C@@]1(C)C[C@@H]2C=C[C@@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 169362697 OJZBQLXSVGNHBY-KGQOEIRESA-N 447.616 4.446 0 1 IIAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C 255236212 MQGVVZAELVVNOC-QXDCFKDYSA-N 446.720 4.249 0 1 IIAF Cc1nn(C2CC2)c2c1[C@@H](c1ccc(F)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O 261184004 WUFYDWKEOKQEEP-HXUWFJFHSA-N 434.450 4.214 0 1 IIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cc5c(cc4[nH]3)OCCO5)o2)c1 587156889 ALYLODKCGXZSMM-UHFFFAOYSA-N 445.248 4.071 0 1 IIAF CC(C)(C)OC(=O)N[C@H](c1nc2cc(I)cnc2[nH]1)C1CCCC1 587224131 DZIIKXVHDMQZNC-ZDUSSCGKSA-N 442.301 4.319 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(O)ccc(O)c1Br 587539059 HLALJYFSEFEVGL-JXFKEZNVSA-N 429.222 4.269 0 1 IIAF CCOC(=O)Cn1c(C)cc2c1CCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587757513 OGBDOSUYGOAOOS-WHEQGISXSA-N 449.364 4.375 0 1 IIAF CCOC(=O)[C@]1(c2c(O)[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587808332 YIOBKAFHYULWEF-FIKIJFGZSA-N 447.304 4.116 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N3CCOCC3)s2)N1 587849619 UNPFJVBEBBFTRM-BUXKBTBVSA-N 425.367 4.284 0 1 IIAF Clc1ccc(-n2cc(CN3CCN(c4noc5cc(Cl)ccc45)CC3)nn2)cc1 653708450 GUOVLFNGBNTMSJ-UHFFFAOYSA-N 429.311 4.038 0 1 IIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1cc(C)n(CC)n1)N2C(=O)OC(C)(C)C 962701855 DEUBBFZXJYWDDN-GBXCKJPGSA-N 443.519 4.091 0 1 IIAF COc1ccc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c(OC(C)C)c1 963144714 OACBENCWWVRYGG-WMZOPIPTSA-N 448.541 4.275 0 1 IIAF COc1ccccc1OC[C@@]1(C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963165904 BWIWMBMDYGUSEJ-BFUOFWGJSA-N 429.822 4.261 0 1 IIAF COc1ccc(-c2ccc(CNc3c(C)nc4c(N5CCOCC5)nccn34)cc2)cc1 1772607864 OCKVWPMQHOXBIM-UHFFFAOYSA-N 429.524 4.162 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC2(C1)OCCO2 1772616921 JCIBFZGYMJKCPM-UHFFFAOYSA-N 445.397 4.030 0 1 IIAF Cc1ccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)cn1 1772618895 LOHOFOGBFLFMBB-UHFFFAOYSA-N 434.584 4.303 0 1 IIAF CC1(C)CC2(CCC(Nc3cc(Nc4ccc(S(C)(=O)=O)cc4F)ncn3)CC2)CO1 1857619273 AAEWPABKHHBJEI-UHFFFAOYSA-N 448.564 4.303 0 1 IIAF CC(C)C[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356570515 LCZMVUQKRUXUPG-OCHMHNEASA-N 436.677 4.381 0 1 IIAF CC[C@H](C)C(=O)OCC1=C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2 2356665690 CJYAEQQZLNLEII-CJAGJLOOSA-N 436.589 4.492 0 1 IIAF CC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1 8605637 PEKPFCULRYCJAK-UHFFFAOYSA-N 446.555 4.043 0 1 IIAF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(=O)CCC(=O)O)C[C@]12C 12658024 JBBNFGYRYNBDIH-DRBKPPRRSA-N 430.541 4.110 0 1 IIAF CCCc1nc(C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13734611 FTMDBRIMXYJSJX-UHFFFAOYSA-N 439.523 4.064 0 1 IIAF CC(C)c1ccc2c(CNC(=O)CNC(=O)c3ccc(Cl)cc3)cc(C(=O)O)c-2cc1 29405064 ZAPATUKSEPZOKP-UHFFFAOYSA-N 438.911 4.313 0 1 IIAF COc1cccc(-c2c(O)[nH]c3cc(Cl)cc(I)c3c2=O)c1 43072915 UENDXMXYWWPWRF-UHFFFAOYSA-N 427.625 4.167 0 1 IIAF CCc1cc(=O)c2ccc(OC(C)C)c(COC(=O)[C@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2o1 101993646 ASAFOIKMKDTOTP-DQEYMECFSA-N 442.508 4.308 0 1 IIAF COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2OC(=O)C(O)=C2Br)cc1 103285176 ABGOQIOEUGAQMS-IBGZPJMESA-N 427.254 4.310 0 1 IIAF Cc1ccc(Nc2ccc(Oc3ncccc3C3CCN(S(C)(=O)=O)CC3)cc2)nc1 139398852 MOALDTSEYGSILQ-UHFFFAOYSA-N 438.553 4.460 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@H](NC)CC2 142587741 NVPDSQKXSRXYON-BJKOFHAPSA-N 449.060 4.463 0 1 IIAF Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1 150136037 FCGLYPSBPNFQRF-FQEVSTJZSA-N 433.462 4.486 0 1 IIAF in-vitro COC1CCC2(CC1)Cc1ccc(-c3ccc(F)c(Cl)c3)cc1[C@]21N=C(N)N(C)C1=O 201265510 ZDZZAOGPIAODTP-FSEIRDBJSA-N 441.934 4.260 0 1 IIAF COc1ccc(-n2ncc3c4nc(O)c(S(=O)(=O)c5ccccc5)cc4ccc32)cc1 473082480 IHPFAGQRTPYBNX-UHFFFAOYSA-N 431.473 4.121 0 1 IIAF Cc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccccc3)nn2)cc1 473248398 NQALYKRPHGXMDO-UHFFFAOYSA-N 430.537 4.431 0 1 IIAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(C(=O)N(C)C)cc4[nH]3)c2)cc1 586931565 YSCUKXHLDDIWQG-UHFFFAOYSA-N 448.548 4.065 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(CCO)ccc4[nH]3)cc2)c1C(F)(F)F 587115095 NHIMCSNQPPTTAX-UHFFFAOYSA-N 444.413 4.146 0 1 IIAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(Cl)cc(Cl)c2[nH]1 587121134 UFQRDHJDAWYVIZ-UHFFFAOYSA-N 430.217 4.294 0 1 IIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cccc(O)c2[nH]1)OCc1ccccc1 587203476 JXULHQBBYDQUEH-FQEVSTJZSA-N 445.475 4.370 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3ccccc3C(=O)O)c(=O)c3ccccc23)c(O)c1 587666057 YYHKDTZTFYMFEG-UHFFFAOYSA-N 429.476 4.303 0 1 IIAF COc1ccc(Cn2cc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)nn2)cc1 587761144 SNDHIEKBPNXYGR-LRTDBIEQSA-N 445.336 4.034 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CC(=O)O)nc2-c2ccccc2)N1 587761660 BTYBMJCAMJDYFQ-LAJNKCICSA-N 444.304 4.160 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCCO3)N1 587798057 UGJIEZUWVDGNFZ-MQJDWESPSA-N 444.304 4.373 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812554 ZQXXKAZRBASION-FPTDNZKUSA-N 448.332 4.381 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](C(=O)C(=O)O)[C@H]1CC[C@@]2(C)C1(C)C 587830248 UVMBPQNFROFRGI-XAJAMJDTSA-N 438.337 4.044 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(-c2ccccn2)nc2c1CCC2 587868727 QJBLHMWOHBCMLR-UHFFFAOYSA-N 438.413 4.302 0 1 IIAF COC(=O)OC[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc(OC)c(OC)c2)c1 621429851 AGJHYZPGLVSFSK-LJQANCHMSA-N 439.464 4.088 0 1 IIAF Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cnnc(O)c12 1772655409 XXDVOJXVRUJACY-UHFFFAOYSA-N 431.420 4.113 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 1857561401 OYMAWUICDLHQMR-JTAQYXEDSA-N 440.436 4.304 0 1 IIAF C[C@@H]1CC[C@@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23CO)N(C)C1 2356442875 STCDFEAJLQERQV-AJBSWAEISA-N 445.688 4.236 0 1 IIAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 34720705 RKPBFMBKINKTPB-VAWUUXLBSA-N 432.557 4.190 0 3 IIAF CC(=O)Nc1cc(-c2ccccc2N(C)C)cn2c(-c3ccc(S(C)(=O)=O)cc3)cnc12 61896588 DJHIEJBJADPIHW-UHFFFAOYSA-N 448.548 4.096 0 3 IIAF O=C(Nc1ccc(F)c(Cl)c1)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12 205219879 LGAYIXJNYLEALU-UHFFFAOYSA-N 449.269 4.236 0 3 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)NCCc2ccc(F)cc2)cc1 769471 NQOKHRADAZFTPC-UKILVPOCSA-N 431.511 4.342 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)NC[C@H](O)CC 4152379 IXCXNHDISSJGSS-DPQOWFAMSA-N 432.520 4.217 0 1 IIAF Cc1c(Cl)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12 13641554 MSXZBEHSDIOJQX-UHFFFAOYSA-N 438.963 4.022 0 1 IIAF COc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c34)C2)cc1 20452422 CMJJXDIOKINQSS-LJQANCHMSA-N 431.561 4.162 0 1 IIAF CCC1(CC)C(=O)N(C(=O)NCCCCc2ccccc2)[C@H]1Oc1ccc(C(=O)O)cc1 27206282 AYHQNPWFHVDIBQ-QHCPKHFHSA-N 438.524 4.471 0 1 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SCC(=O)O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 27998678 MFQHTFQCIWJSSC-XQQHEMHFSA-N 440.602 4.165 0 1 IIAF CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1 28713975 SLZOGARBQLIHCR-ONEGZZNKSA-N 444.308 4.331 0 1 IIAF Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(CCC[C@H]2OC(=O)NC2=O)cc1 29324749 NFYWHVRQJLTAFE-FGZHOGPDSA-N 434.492 4.274 0 1 IIAF CN(C)C(=O)c1cccc(Nc2nsnc2N[C@@H](c2ccccc2)C(F)(F)F)c1O 40393458 NCGKJISZBYAIJV-HNNXBMFYSA-N 437.447 4.405 0 1 IIAF C[C@H](CO)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624770 KOHAQNVGTABZFS-HYHRANBUSA-N 436.677 4.383 0 1 IIAF in-vitro CSCC[C@@H](Nc1nc(-c2ccc(Cl)cc2)cs1)C(=O)NC[C@@H]1CCCO1 82194521 FCSMCCNFEINBIO-JKSUJKDBSA-N 426.007 4.292 0 1 IIAF O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CCC1 96940070 ALKYXNDYUAXIMO-UHFFFAOYSA-N 445.548 4.465 0 1 IIAF CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1[C@@H]2CC[C@@H]1CC(c1ccccc1)C2 100802228 CLTPFVNAEJQVFD-UBFVSLLYSA-N 447.623 4.169 0 1 IIAF Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC12CC3CC(CC(C3)C1)C2 103269453 XMBZNEJEGQVVAS-UHFFFAOYSA-N 439.021 4.180 0 1 IIAF CCC(=O)Nc1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1F 115719536 LTDFDPHSEHTUCI-UHFFFAOYSA-N 438.488 4.243 0 1 IIAF CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@H](O)[C@H](C)C/C=C/Cc2cccc(O)c2C(=O)O1 201668973 VFCUJHFLFHQCRD-CBFDWRGZSA-N 439.552 4.350 0 1 IIAF O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)cc2c1 205432308 RDDDPIGPOLUCED-OAQYLSRUSA-N 443.906 4.082 0 1 IIAF CCN(CC)[C@H]1CC[C@H](NC(=O)[C@]2(NC(=O)OCC(C)C)CCc3ccccc3C2)CC1 253740378 UZJVGVSTWUMJNT-FXSPECFOSA-N 443.632 4.066 0 1 IIAF COc1cc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2cc1C 586956351 HOMCTSGDJBPCKX-UHFFFAOYSA-N 449.532 4.307 0 1 IIAF FC(F)(F)c1nn(Cc2nc3ccc(I)cc3[nH]2)c2c1CCCC2 587119890 KWLBOAFKGQMRLN-UHFFFAOYSA-N 446.214 4.310 0 1 IIAF N[C@@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(Br)cc1F 587142520 DEEJKEDHWRFKBU-QMMMGPOBSA-N 438.610 4.121 0 1 IIAF O=C(c1cc(-c2cccs2)[nH]n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658500 RYSPRZVZAILGRW-UHFFFAOYSA-N 434.427 4.482 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Br)cc(C(=O)O)n2C)N1 587681269 RWCPGTRGYJKHSL-JKYUHCHBSA-N 446.114 4.011 0 1 IIAF COc1ccc([C@@]2(C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587691480 BNXCGKZQRRBJQI-NIVTXAMTSA-N 428.685 4.113 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)(c2ccc3c(c2)OCO3)N1 587738748 CMKHMSXJLCIUNM-WWDXMMRESA-N 433.321 4.170 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@H]2NC(=O)OCc2ccccc2)N1 587742047 JDYFDYHNFIOBDC-DYHNYNMBSA-N 433.321 4.407 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2csc(N)n2)(c2ccccc2)N1 587856716 YZCWZDHEEDPCAS-FKIZINRSSA-N 432.362 4.647 0 1 IIAF COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@]21C 685935546 YZXSILAXXNXXDW-IISRAJEVSA-N 446.540 4.034 0 1 IIAF biogenic,in-vitro CCOC(=O)C1([C@@]2(C)NCCc3cc(C)c(F)cc32)CCN(C(=O)OC(C)(C)C)CC1 962092564 NPHRCPAUNKORFX-QHCPKHFHSA-N 434.552 4.075 0 1 IIAF COc1ccc2[nH]c3c(c2c1)C[C@]1(CC3)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962645067 UKMXAXNIJVXOGU-IRLDBZIGSA-N 446.425 4.058 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cnc(-c2ccccc2)o1 963132377 ATMNCGTWZKPSPW-NYHFZMIOSA-N 441.509 4.308 0 1 IIAF COCCN[C@H]1CCc2c(sc3ncn(Cc4cccc(-c5ccccc5)c4)c(=O)c23)C1 1772618533 KKJAVXNXXLSSQM-NRFANRHFSA-N 445.588 4.267 0 1 IIAF Cc1cc2ncccc2cc1[C@@H](C)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21 1857607386 DONFIWAAXBRKAI-CQSZACIVSA-N 426.455 4.197 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356738567 LRILPBQFUXAUAE-KZBGUVPGSA-N 428.617 4.113 0 1 IIAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2NC(=O)[C@@H](N)Cc1ccccc1 263591532 LOTHOCCVRCZXAI-GNMAQTRTSA-N 436.640 4.365 0 3 IIAF Cn1cc(C2=CCN(CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 595148 HMBHJNCGAIXIKJ-RUZDIDTESA-N 433.527 4.210 0 1 IIAF O=C(NC1CCN(Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 3985670 ZVVYAPAWNNSOSQ-XXBNENTESA-N 434.552 4.152 0 1 IIAF Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc12 9673120 HBTOFAUPTQFKPI-KRWDZBQOSA-N 440.565 4.134 0 1 IIAF C[C@@H](c1ccc(-c2cccc(-c3noc(C4CC4)n3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14948258 NZASMWDMZPCYQT-RXYZOABWSA-N 434.515 4.282 0 1 IIAF N=C(N)c1ccc(OCCCCOc2ccc(-c3nc4ccc(C(=N)N)cc4[nH]3)cc2)cc1 26753114 PIEICFYJERYGJK-UHFFFAOYSA-N 442.523 4.036 0 1 IIAF CCn1nc(C)c(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)c1C 40975867 XMCJYYWODIINNH-UHFFFAOYSA-N 437.569 4.238 0 1 IIAF O=C(CCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 45495515 ZZMCHDUEXCXPDG-XMMPIXPASA-N 444.506 4.365 0 1 IIAF COc1ncccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)nc1 169695100 SLFAUUBWUXTUJK-OALUTQOASA-N 449.532 4.102 0 1 IIAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696114 ASXCZCGWGYHYBW-FCHUYYIVSA-N 448.544 4.455 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2cccnc2)c1 224305067 RWJYPRAXTJOUET-GOSISDBHSA-N 443.425 4.471 0 1 IIAF CCOC(=O)[C@H]1Cc2c(nc(C)n2C)-c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586987862 SXQABWFEWQCSAH-HNNXBMFYSA-N 439.471 4.064 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C(=O)O)cc3[nH]2)c1 587049278 FZQUHNHXPLSPJQ-HJWRWDBZSA-N 426.860 4.305 0 1 IIAF COc1ccc(Br)nc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547221 PZXMBDNBCUKUMV-UZLBHIALSA-N 428.238 4.261 0 1 IIAF CCN(CC)c1ccc2c(c1)OC(=O)C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571520 LKBQEENHIWRYSH-OZXSUGGESA-N 445.471 4.405 0 1 IIAF COCCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587595169 JKDVOCLFYXRKHK-WIOPSUGQSA-N 436.460 4.303 0 1 IIAF CCOC(=O)C[C@]1(c2ccccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599270 DOEIEFBDMLKKEA-RCZVLFRGSA-N 434.444 4.211 0 1 IIAF C[C@H](Cn1cc(Cl)cn1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655568 NJAOZJFUEUWADS-GFCCVEGCSA-N 428.826 4.168 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3csc(C)n3)c(=O)c3ccccc23)cc1OCC 587670227 JFWHXTJZRWXVNF-UHFFFAOYSA-N 435.505 4.314 0 1 IIAF COc1ccc([C@@]2(C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587691478 BNXCGKZQRRBJQI-DYBLOJMWSA-N 428.685 4.113 0 1 IIAF CC(C)(C)[C@]1(CCCCCC(=O)O)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962646996 XKYDOIDBDUOKSJ-VBKZILBWSA-N 431.451 4.461 0 1 IIAF CCOc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc(Cl)c1O 962701323 QSCFIGKIMMEWCD-ZBFHGGJFSA-N 433.785 4.291 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@H]([C@](C)(CNC(=O)OC(C)(C)C)c3ccccc3)c3cccc1c32 963019814 FMJDFBBUMGAQCC-WVTMANGGSA-N 435.568 4.264 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21c2ccccc2COc2ccc(CC(=O)O)cc21 963603970 CUIAKOXWJZDZBA-OQRWROFFSA-N 445.515 4.049 0 1 IIAF O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(F)c(Cl)c1 1772574780 VIWNTDGHOMVIMW-YLJYHZDGSA-N 438.877 4.410 0 1 IIAF CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC)cc1F 1911577333 YJAJIUQWHLPNJW-UHFFFAOYSA-N 449.486 4.330 0 1 IIAF Cc1ccccc1C1=NO[C@H]2CN(S(=O)(=O)c3cccc(Oc4ccccc4)c3)C[C@@H]12 205210748 CZPJBGNXTCEURQ-PKTZIBPZSA-N 434.517 4.211 0 3 IIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@@H](C)C(=O)NCc3cccc(OC)c3)c21 8605328 MLHMMEGKFPWOSY-SFHVURJKSA-N 444.535 4.079 0 1 IIAF COc1ccc(O)c(Cc2c(OC)c(OC)c(O)c3c2O[C@H](c2ccccc2)CC3=O)c1 14584856 GJPUDYANPBNQPG-FQEVSTJZSA-N 436.460 4.421 0 1 IIAF biogenic COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n3ncc(C(C)C)c3n2)cc1 40879211 CRBBGILGTMMEOH-UHFFFAOYSA-N 432.528 4.489 0 1 IIAF CCCCOCCOC(=O)[C@H](NC(=O)c1csc(-c2ccccc2OCC)n1)C(C)C 82070416 AVWIXUPBQBQIOL-HXUWFJFHSA-N 448.585 4.323 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@H](N)CC2 88260917 JNHHORHIFQEFRN-FYYLOGMGSA-N 435.033 4.202 0 1 IIAF O=C(Nc1sc2c(c1C(=O)NCC1CC1)CCOC2)c1c(F)cccc1C(F)(F)F 95559344 WTHIERBILZGNPA-UHFFFAOYSA-N 442.434 4.371 0 1 IIAF C[C@H](CC(F)(F)F)C(=O)Nc1cccc([C@@H](C)Nc2ncnc3c(C(N)=O)cccc23)c1 114344744 RZRPIHMYICQRMC-CHWSQXEVSA-N 445.445 4.429 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(O[C@H]4CCCC[C@@H]4O)cc3)oc2c1 139358961 WPGPJUDWURQPFQ-NQERJWCQSA-N 433.508 4.427 0 1 IIAF CNCCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 166924802 RMEQJMFUWYLWAG-FMIVXFBMSA-N 429.549 4.229 0 1 IIAF C[C@@H](CCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21)N=O 169717913 PFVYTEDPYDFRGM-JTSKRJEESA-N 440.496 4.202 0 1 IIAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3ccccc3Cl)ccc1-2 209710431 OGCDYKVONHOHGF-LJQANCHMSA-N 438.911 4.257 0 1 IIAF O=C1NC2(C(=O)N1S(=O)(=O)c1ccc3ccccc3c1)c1ccccc1-c1ccccc12 299850587 BSLZTWRSHOKOOV-UHFFFAOYSA-N 440.480 4.005 0 1 IIAF CC(=O)c1ccc(OCC(=O)NCCCCNc2ccnc3cc(Cl)ccc23)cc1 299866113 VGQLIZSAFYUIJD-UHFFFAOYSA-N 425.916 4.478 0 1 IIAF COc1cc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c2cc1F 586955242 NOUUUJHYAJRNDT-UHFFFAOYSA-N 431.533 4.402 0 1 IIAF COc1ccc(Cl)c(-c2ccc(-c3nc4ccc(S(N)(=O)=O)cc4[nH]3)cc2F)c1 587143439 SOPXWPXGJGVSNL-UHFFFAOYSA-N 431.876 4.345 0 1 IIAF Nc1ccc(-c2ccc3nc(-c4nnn(Cc5cccc(F)c5)c4Cl)[nH]c3c2)cc1N 587161484 OLPGVUQVEUGSME-UHFFFAOYSA-N 433.878 4.494 0 1 IIAF COc1ccc(-c2nc3cncc(Br)c3[nH]2)c(I)c1 587179273 STKUALPXKILSSO-UHFFFAOYSA-N 430.043 4.001 0 1 IIAF COc1ccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2n1 587218853 LVKRUEWONCCQKK-QGZVFWFLSA-N 440.500 4.056 0 1 IIAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(C(=O)O)c(F)cc3[nH]2)c(C2CC2)n1 587229311 FAIZEBJXYFAYSV-UHFFFAOYSA-N 426.448 4.364 0 1 IIAF Nc1cccc(O)c1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587249254 FZDLWZOSSWCEMJ-UHFFFAOYSA-N 448.426 4.337 0 1 IIAF COc1cc2c(cc1OC)[C@]1(C[C@@H]2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329888 AVWGHACUEAZDLQ-CYSDGLOUSA-N 435.451 4.206 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)cc(I)c1O)O2 587385727 FZNODXNEARHUDD-CQSZACIVSA-N 429.641 4.247 0 1 IIAF COC(=O)C(=O)C[C@]1(c2cccc(OC(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587504790 KCQZWOXVDYPBEP-DEOSSOPVSA-N 444.430 4.160 0 1 IIAF Nc1ncccc1[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569627 ITQMNLUEVPPHHO-OFVILXPXSA-N 428.419 4.414 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)cc(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587735150 WMXXFCSSOIGQAG-OVWNDWIMSA-N 428.248 4.207 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587742461 LAVMQPWWHCFPTK-BBATYDOGSA-N 436.325 4.376 0 1 IIAF CC1=C[C@]2(CC(=O)N1Cc1cccnc1)N[C@H](C)Cc1cc(Br)c(F)cc12 587762677 ZIWOHQLXEXJLEO-LRTDBIEQSA-N 430.321 4.049 0 1 IIAF COC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587801031 CIFFVGKBFOUCMS-FIKIJFGZSA-N 447.304 4.029 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(CN3CCOCC3)s2)N1 587848325 NRGIVSLUIGOARO-HXPMCKFVSA-N 425.367 4.106 0 1 IIAF COC(=O)c1ccc(-n2c(O)cc(-c3ccccc3Cl)c2O)c(O[C@H]2CCOC2)c1 587924474 AAIHYYKLHXWYQE-AWEZNQCLSA-N 429.856 4.163 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(c1ccns1)N2C(=O)OC(C)(C)C 962704361 DXUNFHDNXYVQMT-FGZHOGPDSA-N 432.517 4.197 0 1 IIAF CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 1772645531 NMXBNQBKXBDOLT-FQEVSTJZSA-N 445.441 4.319 0 1 IIAF COc1cc(-n2nnc3c4nc(-c5ccccc5)ccc4c(C)nc32)cc(OC)c1OC 1857552940 XGERYFVAHCOYCU-UHFFFAOYSA-N 427.464 4.365 0 1 IIAF COc1ccc(C(F)(F)F)cc1NC[C@@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C 1857564534 VFZGRGFVYHNCKD-QAPCUYQASA-N 428.476 4.213 0 1 IIAF CC[C@H](C)C(=O)OCC1=C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@@](C)(CC(=O)O)O2 2356665697 CJYAEQQZLNLEII-YSJZMKFDSA-N 436.589 4.492 0 1 IIAF O=S(=O)(c1ccc(Br)s1)N1CCC(c2nc3ccccc3o2)CC1 201454011 JCUDRGTWPQDAFQ-UHFFFAOYSA-N 427.345 4.220 0 3 IIAF CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 2492524 JXCGHDFUZSVLJC-OAQYLSRUSA-N 437.540 4.162 0 1 IIAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccccc1 4075937 FGNCEURNHIFZGF-NOZRDPDXSA-N 429.520 4.169 0 1 IIAF CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1COCc1ccccc1 38657743 BFTWSRLZLPPTHF-UHFFFAOYSA-N 447.516 4.454 0 1 IIAF CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCCC2)C1 45261891 VXBHLYJKXPBFME-WZONZLPQSA-N 434.584 4.319 0 1 IIAF COc1cc(CNCc2coc(-c3ccccc3Br)n2)cc(OC)c1OC 72182634 CNJTUZMOFACGKB-UHFFFAOYSA-N 433.302 4.420 0 1 IIAF O=C(NC[C@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2cccc(C(F)(F)F)c2)cs1 82193447 HQVZIFIDBOTTTF-WBVHZDCISA-N 425.476 4.093 0 1 IIAF COc1cc(N2Cc3ccc(-c4ccccc4)nc3C2=O)ccc1OCCN1CCCC1 95589314 UTOAGLOAAOYYKC-UHFFFAOYSA-N 429.520 4.392 0 1 IIAF C[C@H](CNS(C)(=O)=O)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 96283840 JWWHDSCWSHFYDM-OSPHWJPCSA-N 437.540 4.482 0 1 IIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@@H]1C5 100989966 YMQBQNZSHDBDTL-PCWWUVHHSA-N 446.934 4.027 0 1 IIAF O=C1N(c2ccccc2)c2ncnc(N3CCCC3)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103202523 HAOUSHSGYZJPRK-IFMALSPDSA-N 432.572 4.340 0 1 IIAF Cc1cc(-c2nnc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)o2)cc(C)c1OC[C@@H](O)CO 103227948 KIBFXAUDRMTBKU-KVSKMBFKSA-N 440.565 4.418 0 1 IIAF CN(Cc1cccc(Cl)c1)C(=O)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103303054 UIQMDRDWZSXMKZ-UHFFFAOYSA-N 443.841 4.318 0 1 IIAF CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(C)(C)C)cc1)C1=C(O)c3ccccc3C1=N2 103529392 ZUEWFFICYHUBRY-SFHVURJKSA-N 427.504 4.403 0 1 IIAF O=c1oc2ccccc2c(O)c1Cc1cccc(Cc2c(O)c3ccccc3oc2=O)c1 105170807 CZVUOUUGJVTHGL-UHFFFAOYSA-N 426.424 4.492 0 1 IIAF C[C@H](CO)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 118933491 XJZGNVBLVFOSKJ-QQBCSTSNSA-N 436.677 4.383 0 1 IIAF in-man Cc1nc([C@H](NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3CC3)cn2)C(C)(C)C)no1 146349193 QQHUAMRKLIORPN-QFYYESIMSA-N 426.439 4.497 0 1 IIAF CC(C)OC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1C(C)C 148081406 GWGMAZAYFUOJHI-UOIKSKOESA-N 437.466 4.317 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2noc(-c3ccc(Cl)cc3)n2)n1 219783364 VNCZODINPSDRIC-IUODEOHRSA-N 428.880 4.334 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cncc(Br)c3[nH]2)cc1 587041898 HNOSURZWPHHTRX-HNNXBMFYSA-N 433.331 4.007 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc-2[nH]1 587127434 UTROEKSKDBAUFI-UHFFFAOYSA-N 441.373 4.064 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CCS(=O)(=O)c3ccc(F)cc32)[C@@H]1c1ccc(F)cc1 587333633 KWAMCYHABRYBKH-GGAORHGYSA-N 442.439 4.102 0 1 IIAF CCOC(=O)C[C@]1(c2ccccc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587412962 KWZRTEAZDXEZLS-QVKFZJNVSA-N 431.282 4.054 0 1 IIAF COc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccnc1Br 587545461 MNEVCSKDYLPWQH-YJBOKZPZSA-N 428.238 4.261 0 1 IIAF COC(=O)C[C@@]1(Cc2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557888 PPLYPLGDZIPDQH-XUZZJYLKSA-N 440.398 4.177 0 1 IIAF Cc1ccc2c(c1)[C@@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(C(=O)O)=CN2C 587776203 VPJBXHIZDZUKCQ-XUSGNXJCSA-N 431.305 4.093 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2cccc(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587803399 AGCZJNPCYHLENO-ZSEKCTLFSA-N 434.305 4.072 0 1 IIAF CN1C(=O)C[C@H]2CN[C@H](c3cc(C(F)(F)F)cnc3NC(=O)C(C)(C)C)c3cccc1c32 963025963 PGWFLSPQESNGQM-BUXKBTBVSA-N 446.473 4.228 0 1 IIAF O=C(O)c1cccc2c1CCN[C@@]21C(Br)=Cc2ccc(Br)cc21 963121837 LTGSYUOKHRUHHQ-SFHVURJKSA-N 435.115 4.286 0 1 IIAF Fc1cc(F)c(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1F 1857770044 MRBFFDHADFWESD-UHFFFAOYSA-N 438.335 4.409 0 1 IIAF O=C1C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(Cl)c(Cl)c3)c2N1 1911575290 RGCQNTIZKRTYPT-FQEVSTJZSA-N 447.709 4.472 0 1 IIAF C[C@@H]1CN[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356585989 HZPCRABPAIYDCJ-KZLAOOFOSA-N 429.645 4.258 0 1 IIAF O=C(NCc1ccccc1)[C@@H](c1ccncc1)n1c(=O)c(-c2ccccc2)nc2ccccc21 95603773 BALAAJJACVYJSQ-AREMUKBSSA-N 446.510 4.364 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccc(OC)cc2)=N[C@@H]1c1ccc(C(F)(F)F)cc1 199424392 IWIPTJBSKJGBMW-HXUWFJFHSA-N 447.457 4.293 0 3 IIAF COC(=O)[C@]1(O)C[C@@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1c1ccc(Cl)cc1 263590378 WHCKXZJKWNQZRL-WRALFONMSA-N 435.907 4.447 0 3 IIAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccccc1 770020 FGNCEURNHIFZGF-UKILVPOCSA-N 429.520 4.169 0 1 IIAF NC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CC=C(c2c[nH]c3c(F)c(F)ccc23)CC1 26503509 JBFPRZFBWYBGPQ-JOCHJYFZSA-N 437.490 4.338 0 1 IIAF CS(=O)(=O)c1ccc2nc(NC(=O)NCc3ccc(-c4ccccn4)s3)sc2c1 28864078 QKCXFBXHOIPWFS-UHFFFAOYSA-N 444.563 4.145 0 1 IIAF O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12)c1cc(F)ccc1F 34949170 VBZDSPWJTVIKAH-UHFFFAOYSA-N 446.460 4.023 0 1 IIAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccco3)c3ccccc32)CC1 36089374 KMKVUNHZQJHDJG-UHFFFAOYSA-N 435.915 4.055 0 1 IIAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@H]1c1ccccc1Cl 40873586 FKMJBQGBDGNAAN-OALUTQOASA-N 439.968 4.291 0 1 IIAF O=C(NC1CCN([C@H](c2cnccn2)c2ccc(F)cc2F)CC1)c1ccc(Cl)cc1 72103465 UTYGTZZYHGKJIT-QFIPXVFZSA-N 442.897 4.392 0 1 IIAF COc1ccc(OC)c(-c2csc(NCCCC(=O)NCCOc3ccccc3)n2)c1 82195751 XRHQIBXEIYISBE-UHFFFAOYSA-N 441.553 4.215 0 1 IIAF O=C(NCc1ccc(F)cc1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1 115651494 ZVXCSBYUBBRIDW-XMMPIXPASA-N 435.886 4.361 0 1 IIAF COc1cc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)n1 141937399 LFIASPNVAFENEZ-UHFFFAOYSA-N 429.406 4.142 0 1 IIAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)CCCN3S(C)(=O)=O 149553849 PYGWCQMTRPAMGJ-ZDUSSCGKSA-N 430.501 4.262 0 1 IIAF CNC(=O)c1c(-c2ccc(F)cc2F)oc2cc3c(cc12)[C@@H](C)CCCN3S(C)(=O)=O 149629299 BQZBMSPPQGJXIJ-LBPRGKRZSA-N 448.491 4.401 0 1 IIAF O=C(Nc1ccc([C@@H]2CNCCO2)c(Cl)c1)c1cnn(-c2ccc(OC(F)F)cc2)c1 149875579 QIOOAVAQJJQTIU-IBGZPJMESA-N 448.857 4.040 0 1 IIAF CC(C)c1ccccc1S[C@@H]1C(=O)C[C@@](CCCC(N)=O)(c2ccccc2)OC1=O 169721706 ZLFJBTUDEWALJX-VWNXMTODSA-N 425.550 4.338 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2cc1Br 586999240 WQOPBHFWAVNKQK-UHFFFAOYSA-N 429.226 4.196 0 1 IIAF N[C@@H](N=O)c1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2c1 587230163 AIZNVZWPJOGFOU-NRFANRHFSA-N 430.468 4.176 0 1 IIAF O=C1C[C@@]2(C[C@@H](C(=O)O)Oc3ccc(Br)cc32)Oc2c1ccc1c2CCCC1 587498743 PTDCCQMFAZZWBN-UGKGYDQZSA-N 443.293 4.424 0 1 IIAF Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610588 CVVVKPKMIBVUCN-ZJSXRUAMSA-N 436.485 4.125 0 1 IIAF CCn1cc(-c2ccnc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)c(C)n1 587661431 ODCVBRXDUWGDEG-UHFFFAOYSA-N 426.455 4.174 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(C(F)(F)F)ccc12 587716423 VKSROESVQZZQFY-QPFGOUBPSA-N 429.211 4.337 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn(CC(=O)O)c3ccccc23)N1 587759424 TVOIQVMMEGYVCC-LAJNKCICSA-N 431.305 4.425 0 1 IIAF Cc1[nH]c(-c2ccco2)nc(=O)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587776100 WHFCJSQKIMZLGT-SBKAZYGRSA-N 432.293 4.038 0 1 IIAF CC(=O)Oc1cccc([C@@]2(C(F)(F)F)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962729725 JYBLWKHJCXGOJX-SJLPKXTDSA-N 431.332 4.064 0 1 IIAF O=C([C@H]1Cc2ccccc2[C@H](c2ccc(I)s2)N1)C(F)(F)F 962773794 XUOQHEVOGCKCEL-ZWNOBZJWSA-N 437.224 4.088 0 1 IIAF CN1C(=O)C[C@H]2CN[C@H](c3ccccc3OCc3ccc4c(c3)OCO4)c3cccc1c32 963020264 DYTSFEQLVYHURM-MRDQGFSESA-N 428.488 4.137 0 1 IIAF CCc1nccc([C@H]2c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)n1 963927771 DWGBUYXPSQHSLB-HXUWFJFHSA-N 449.946 4.271 0 1 IIAF O=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(F)c(Cl)c1 1772574778 VIWNTDGHOMVIMW-PXNSSMCTSA-N 438.877 4.410 0 1 IIAF CCOC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](NC(C)(C)C)c2nnnn2C(C)(C)C)n1 1857612372 WAWYLJGNBKZZEB-HXUWFJFHSA-N 449.559 4.112 0 1 IIAF CC[C@H](C)C(=O)OCC1=C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2 2356665692 CJYAEQQZLNLEII-VXWQZJQVSA-N 436.589 4.492 0 1 IIAF CC(C)C[C@@H](O)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356745999 LURCZQZSQSJVFE-HMJXYCFJSA-N 436.677 4.381 0 1 IIAF CC[C@H]1CN(C(=O)c2ccccc2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)[C@@H]1CC(=O)OC 5849651 LQPFWHUHISWTOT-LXBDKUERSA-N 432.520 4.010 0 1 IIAF N=C(NCCCc1c[nH]cn1)NCC[C@H](c1cccc(C(F)(F)F)c1)c1ccccn1 13816204 JPCYHIRZYSZQKJ-LJQANCHMSA-N 430.478 4.092 0 1 IIAF Cc1nnc2n1-c1sc(I)cc1C(c1ccccc1Cl)=NC2 13821116 KJZJHABCRCESGN-UHFFFAOYSA-N 440.697 4.246 0 1 IIAF COc1cc(Nc2ncnc(-c3cccnc3Nc3ccccc3)n2)cc(OC)c1OC 14957370 YRSYWYSGZPRSOP-UHFFFAOYSA-N 430.468 4.447 0 1 IIAF in-vitro CCOC(=O)N1CC[C@@](Cc2ccncc2)(c2ccc(OC)c(OC3CCCC3)c2)C1=O 27328117 SMJWZBPNUICRQK-RUZDIDTESA-N 438.524 4.281 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(OCCCn5cnc6c(N)ncnc65)cc4CC[C@H]3[C@@H]1CCC2=O 29395428 UASULEHTUNPOKV-YRKFHGTDSA-N 445.567 4.303 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)cn1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1 45334808 VEHFINFYUNHULM-GOSISDBHSA-N 438.406 4.290 0 1 IIAF c1ccc2c(c1)SCCc1c-2n(CCc2nnn(CCN3CCCC3)n2)c2ccccc12 45505943 DMNCVUTWSFTXBH-UHFFFAOYSA-N 444.608 4.282 0 1 IIAF CCCC[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12 62233299 CQVDPGHFRMFRQT-QGZVFWFLSA-N 436.508 4.369 0 1 IIAF CC1(C)CCC[C@]2(C)[C@H]3Cc4oc(CN5CCCCC5)cc4[C@H]4C(=O)O[C@@H]([C@H](O)[C@@H]12)[C@@H]43 64559574 ACTCFQPDKZDUHL-GYVGLPKJSA-N 427.585 4.270 0 1 IIAF O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1nnc(-c2ccccc2)o1 70463122 BYELUCYOXPYOJA-KRWDZBQOSA-N 428.279 4.411 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1 96269566 VERDULHGTFVKHY-UHFFFAOYSA-N 444.560 4.116 0 1 IIAF CCS(=O)(=O)c1ccc(-c2ccc3nnc([C@@H](C)c4ccc5ncccc5c4)n3n2)cc1 96284619 VQXGDYJSTNBGQB-INIZCTEOSA-N 443.532 4.285 0 1 IIAF CN(C(=O)Cn1c(=O)oc2ccc(-c3ccncc3)cc21)c1ccc(OC(F)(F)F)cc1 96939248 VJCLPPWUABAAFC-UHFFFAOYSA-N 443.381 4.218 0 1 IIAF COc1ccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3cccc(OC)c3)cc2)cc1 100092252 DLHXPHRAXFMNHZ-QEIWAGNOSA-N 429.520 4.343 0 1 IIAF N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)C2CCC2)CC3)c1 204902037 BRXGHBYVWGZKBS-UHFFFAOYSA-N 432.474 4.433 0 1 IIAF COc1ccc(-c2cc(C(N)=O)nc3cc([C@@H](C)Cc4cccnc4N)ccc23)c(F)c1 205648741 HRAMGXORLGQLPY-AWEZNQCLSA-N 430.483 4.472 0 1 IIAF Cc1ccc(-c2noc(C3CC4(CCCO4)C3)n2)cc1NC(=O)c1cnc2ccccn12 206115946 TUZSVQWAIOHMAN-UHFFFAOYSA-N 429.480 4.372 0 1 IIAF CNC(=O)c1cc(C(=O)N2CCC(c3ccc4nccn4c3)CC2)c(C)cc1C1CCC1 220786860 PIQCRHJNUKFYOP-UHFFFAOYSA-N 430.552 4.290 0 1 IIAF COc1ccc(C(=O)Nc2ccc(C)c(C(=O)Nc3ccc(-c4ncc[nH]4)nc3)c2)cc1 299866363 ORXPYRNFLBIKQO-UHFFFAOYSA-N 427.464 4.293 0 1 IIAF COCCNC(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccccc1F 299887731 ZHTHGPQJZQSHFU-DZJHOTPTSA-N 426.536 4.142 0 1 IIAF COc1cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1F 586959502 LGYUIFAFUVVAEN-GKCIPKSASA-N 429.517 4.405 0 1 IIAF O=[S@](Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(c1ccccc1)c1ccccc1 586961879 YOZNNIQEDPVJAG-JGCGQSQUSA-N 445.588 4.433 0 1 IIAF CCOc1ccccc1[C@@](N)(c1nc2c(F)cnc(Br)c2[nH]1)C(F)(F)F 587091470 DLPPXABHZUYXQE-OAHLLOKOSA-N 433.203 4.023 0 1 IIAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4cccc5c4c(c3C[C@@H]2CN1C(=O)OC(C)(C)C)CC5 587212889 RUZYIXWGBQSPHL-JKSBSHDWSA-N 436.552 4.237 0 1 IIAF C[C@@]1(Cn2cnc3ccccc3c2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334452 FCTLLYDAMGMICM-DHLKQENFSA-N 430.435 4.059 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N3CCN(Cc4ccccc4)CC3)nc1)O2 587398823 IHHQLWAGVOJSTN-XMMPIXPASA-N 428.536 4.001 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)cc(I)c1O)[C@@H](C2)C3=O 587427922 LTEWNRZOQDNNGR-DYZYQPBXSA-N 442.636 4.148 0 1 IIAF COC(=O)Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587575171 DAFQZJUCXIJGFW-DHLKQENFSA-N 429.428 4.223 0 1 IIAF CCOC(=O)C[C@@]1(c2ccccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599268 DOEIEFBDMLKKEA-DHLKQENFSA-N 434.444 4.211 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc3cnc(Br)cn23)N1 587679734 GPOJRZRDWLKZHO-VPTHRUTESA-N 440.114 4.017 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(F)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587725261 OGWXZKBCNXVPBC-DGIBIBHMSA-N 428.248 4.207 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cc4c(cc3nc2O)OCCO4)N1 587780088 YITSZVGAOGVUFP-FVINQWEUSA-N 445.288 4.237 0 1 IIAF CCOC(=O)C[C@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)NCCc2ccc(F)c(C)c21 962146276 NPKPRBZJPVTVLY-MHECFPHRSA-N 434.552 4.075 0 1 IIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(CCc3c(C(F)(F)F)cccc32)N1 962641837 QJWMOSBOLLSDTP-KDOFPFPSSA-N 431.332 4.393 0 1 IIAF CCC[C@]1(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962905490 QFEYCOOJLLSSDX-MAUKXSAKSA-N 447.721 4.349 0 1 IIAF COc1cccc(CO)c1-c1cc([C@H](CC(=O)O)c2nnc(C)o2)cc(C(F)(F)F)c1 1772604470 FTBWAQOEVRYIQQ-INIZCTEOSA-N 436.386 4.171 0 1 IIAF Cc1cc(C(=O)N[C@H]2CC[C@H](Oc3ccnc4c(Br)cccc34)CC2)no1 1772642418 REQDIIXPFUIHKZ-HDJSIYSDSA-N 430.302 4.414 0 1 IIAF Cc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)Nc2ccc3c(c2)COC3=O)cc1 1857609348 ZTMNGEZVTYSGMJ-UHFFFAOYSA-N 441.439 4.456 0 1 IIAF COC(=O)[C@@]12C(=O)[C@@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 2356634289 BTOJZNYFRFEVQI-BJCZFYGSSA-N 430.585 4.120 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@](C)(CO)O2 2356753340 OTVKODSLMTVIMI-YPASPQNASA-N 444.612 4.008 0 1 IIAF Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(C(C)C)cc1 6577581 NQDWRAUSHJOYPK-UHFFFAOYSA-N 433.574 4.013 0 3 IIAF COc1ccc(-c2noc(-c3ccsc3)c2C(=O)N[C@H](CO)Cc2ccccc2)cc1 774125 KHKVADOBQGJTST-IBGZPJMESA-N 434.517 4.412 0 1 IIAF CCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2cccc(NC(C)=O)c2)n1 1554203 HLAADJKKTATXSF-UHFFFAOYSA-N 448.458 4.286 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4211750 FVBFRKDASIPWNP-ZVDOUQERSA-N 426.925 4.343 0 1 IIAF CN1Cc2ccccc2[C@@H](c2ccccc2)N=C1OCc1ccc(NS(C)(=O)=O)cc1 13741980 VFUWIUMIQOHXBB-HSZRJFAPSA-N 435.549 4.166 0 1 IIAF CCOC(=O)OC[C@H]1Cc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 13825456 GJDFITGUYGAUEY-CQSZACIVSA-N 446.521 4.274 0 1 IIAF O=C1COc2ccc(/C=C3\SC(=S)N=C3O)cc2N1CCc1ccc(F)c(F)c1 28883481 XJSCSMXPTMZIKX-MFOYZWKCSA-N 432.473 4.262 0 1 IIAF CS(=O)(=O)c1cc(F)cc2c1c(Cc1ccc(Cl)cc1)c1n2CC[C@@H]1CC(=O)O 29053224 CEIPVEDFIAIWGF-CYBMUJFWSA-N 435.904 4.390 0 1 IIAF CC(=O)n1c(C(=O)N2CCC(F)(F)CC2)cc2cc(OC3CCN(C(C)C)CC3)ccc21 40952526 YQJFPHXEYANWMY-UHFFFAOYSA-N 447.526 4.424 0 1 IIAF O=C1OC2(CCC(C(=O)Nc3ncc(-c4ccccc4OCF)cn3)CC2)c2cccnc21 45324722 WZBFDRUPLBYZSJ-UHFFFAOYSA-N 448.454 4.039 0 1 IIAF Cc1cc(CNCCO)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12 45350400 VOJFEOQJPSBYMZ-UHFFFAOYSA-N 426.492 4.216 0 1 IIAF CNC(=O)C1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1 58541582 YWZHJKWKWVSCSO-UHFFFAOYSA-N 444.583 4.399 0 1 IIAF Cc1ccc2cc(-c3[nH]nc4ccc(NS(=O)(=O)c5c(C)nn(C)c5C)cc34)[nH]c2c1 66076327 XBKNXSUAAUFEJN-UHFFFAOYSA-N 434.525 4.171 0 1 IIAF N=C(N)SCCCOc1oc(=O)c2cc(NC(=O)c3ccccc3)ccc2c1Cl 70463321 AJWRKGCGYACVHR-UHFFFAOYSA-N 431.901 4.094 0 1 IIAF CN(CCCc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@H](N)CC2)S(=O)(=O)CC1CC1 88260971 LBXZITBRCBESHX-LOSJGSFVSA-N 444.616 4.030 0 1 IIAF Cc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1 98084121 WFSYDWYHMUSPGM-UHFFFAOYSA-N 432.427 4.062 0 1 IIAF COc1ccc(NC(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3ccc(OC)cc3)cc2)cc1 100101479 MGEWEUBJNCOWQJ-LNWKWYTESA-N 429.520 4.343 0 1 IIAF CCCOC(=O)CNC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 103198282 HTCQKKJUHJUDPA-GFCCVEGCSA-N 427.284 4.017 0 1 IIAF Nc1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1 139559328 NVDKWZYTSONJAW-UHFFFAOYSA-N 426.402 4.329 0 1 IIAF CC(C)=Cc1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144926888 QLFQBMDXKHYFGU-HSZRJFAPSA-N 444.453 4.278 0 1 IIAF O=C(CC1CCC1)N1CCC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 167073753 PUVGPMLTNLHWBB-QHCPKHFHSA-N 434.540 4.189 0 1 IIAF O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)c1 195375981 ZEMCMVIOUQAELG-YJZQOORCSA-N 437.293 4.013 0 1 IIAF Cc1nn(CC(F)(F)CCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2 200977822 PEKALRYAPXRXBV-UHFFFAOYSA-N 431.414 4.013 0 1 IIAF CO/N=c1/ssc(-c2ccc(OC)c(N)c2)c1-c1cc(OC)c(OC)c(OC)c1 216133026 SONZONJLKIPRQR-LSDHQDQOSA-N 434.539 4.222 0 1 IIAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]2c2noc(-c3cccc(Cl)c3C)n2)c1 218224705 FLQDYYVTSHSWMA-IBGZPJMESA-N 434.887 4.175 0 1 IIAF Cn1nccc1NC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1 299839871 TWJFMLHANAPHIP-UHFFFAOYSA-N 435.875 4.156 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299880662 MQLGAUWIHBBUDK-VAOHTUKJSA-N 434.577 4.241 0 1 IIAF CC(C)(C)c1cccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586943009 VJVWYCXBVLDGNK-UHFFFAOYSA-N 428.377 4.163 0 1 IIAF CC(C)(SCC(=O)O)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586960394 VFUNNVCQZIXHCI-UHFFFAOYSA-N 439.946 4.070 0 1 IIAF CCc1cc(O)nc(SCc2nc3cc(Br)c(Br)cc3[nH]2)n1 586967543 ASNWYHHBGSVLIX-UHFFFAOYSA-N 444.152 4.438 0 1 IIAF O=c1cccc(-c2nc3nccc(Br)c3[nH]2)n1CCOc1ccccc1Cl 587065079 YYRVXARUDUSJNY-UHFFFAOYSA-N 445.704 4.282 0 1 IIAF COc1cc(OC)c2[nH]c(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)nc2c1 587171114 YUYKKHWEJHZJKV-UHFFFAOYSA-N 433.486 4.249 0 1 IIAF CCOC(=O)/C(=C\N(C)C)[C@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341849 YYIKXVXQPSFWIS-AZPYWKJXSA-N 441.499 4.294 0 1 IIAF CCn1ncc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587344685 XSFSTOWYYKGYFB-HPRXZKPJSA-N 435.499 4.386 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C=C(c4cccc(OC)c4N)Oc4ccccc41)[C@@H](C2)C3=O 587433028 OPZBCCCNWSYHSW-QYBDOPJKSA-N 427.456 4.362 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1c(-c3cccc(F)c3)nn3cc[nH]c(=O)c13)CC2=O 587466366 KTGOWBNBSFIICK-LJQANCHMSA-N 433.439 4.193 0 1 IIAF CCOC(=O)Cc1c(-c2ccc(Br)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587648823 MCQAYUFIYLNJBL-UHFFFAOYSA-N 436.327 4.107 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NC(=O)CCC(=O)O)cc2)N1 587739642 BVDUDKDYSSVKNK-GTJPDFRWSA-N 449.320 4.189 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805576 HSPXPVSPWOELFY-FPTDNZKUSA-N 448.332 4.115 0 1 IIAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1 587928184 XNKZMTPZMANQKR-KRWDZBQOSA-N 431.558 4.153 0 1 IIAF Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)c(F)c1 1772596358 ZLTSGLGNSWMMSR-MZRVRILGSA-N 446.526 4.169 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NC[C@H]1CCCO1)CC3 1772609628 WZOWCDIXNGNEJF-WOJBJXKFSA-N 445.588 4.285 0 1 IIAF CN1CCc2c(C3=CCN([C@H]4C[C@H](C(=O)O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772642718 OENASJRTBQBGKH-SAABIXHNSA-N 446.526 4.314 0 1 IIAF Cc1ccc([C@@H]2CS(=O)(=O)Oc3c2c(C)nn3-c2ccccc2)cc1Br 1857550877 CQVPBGMNLQENHZ-INIZCTEOSA-N 433.327 4.106 0 1 IIAF Cc1ccc([C@@H]2C[C@@H](Sc3ccc(Cl)cc3)[C@H](C(=O)O)CN2S(C)(=O)=O)cc1 1857561936 DBJKETHBRYRARM-CEXWTWQISA-N 439.986 4.217 0 1 IIAF Cc1ccc2c(=NC(=O)c3scnc3C)[nH]n(Cc3ccc(C(F)(F)F)cc3)c2n1 1857596565 BPKJDMHTAWTIJX-UHFFFAOYSA-N 431.443 4.246 0 1 IIAF CC1=CC=CC=CC=CC[C@H](C)NC(=O)C=CC=CC[C@H]2O[C@@H](C=CC=C1)C[C@@H](O)[C@@H]2O 2356875687 ZSTCCVJYKCWCOU-VHXXSLDJSA-N 437.580 4.004 0 1 IIAF C[C@@]12C(=O)N(c3ccccc3C(=O)NC3CCCC3)C(=O)N1CCc1c2[nH]c2ccccc12 2108607 CDUUQGQQFLCUPS-AREMUKBSSA-N 442.519 4.080 0 1 IIAF biogenic O=C(CSc1nc2ccsc2c(=O)n1CCc1ccccc1)NC1CCCCC1 2909104 KWSKJPQLNBDACF-UHFFFAOYSA-N 427.595 4.242 0 1 IIAF Cc1csc2nc([C@H](C)NC(=O)/C=C/c3sccc3Br)oc(=O)c12 27518288 HZXGEINRUVWDDH-NWALNABHSA-N 425.329 4.273 0 1 IIAF COC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C/C=C/I 36177090 NHXMCNVSIJECMD-YGLFKTNLSA-N 445.728 4.398 0 1 IIAF CC(C)CN1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 40429632 ACQQTEYDJQCCNU-JOXZBDCSSA-N 432.693 4.003 0 1 IIAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)ccc2n1-c1ccccc1 64504095 ANSLFCOQRNJOIK-UHFFFAOYSA-N 443.522 4.420 0 1 IIAF CC(C)CCNC(=O)[C@H](CCc1ccccc1)N/C=C1\C(=O)Nc2c(Cl)cccc21 66123769 DEIFIWLEBXYLNC-SACXWWFQSA-N 425.960 4.386 0 1 IIAF Cc1cn([C@H]2CCCN(Cc3cccc(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O 95571664 XPQWWNLLWVLDBD-IBGZPJMESA-N 425.916 4.128 0 1 IIAF C/C=C(\C)C[C@H](C)C[C@H](C)[C@H]1OC(=O)CC[C@@H]1OC(=O)/C=C/C(C)=C/[C@@H](CO)CCO 95919108 OCXVGVTWMGMEPW-HUQFMUPGSA-N 436.589 4.116 0 1 IIAF biogenic,in-vitro COc1cccc(C(=O)Nc2nc3ccc4nc(N5CCOCC5)sc4c3s2)c1 96929306 VFBBJCANGIKFRL-UHFFFAOYSA-N 426.523 4.004 0 1 IIAF C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@H]1c1cccnc1 103191567 PFDPPQZOUVJMBV-XLFHBGCDSA-N 446.743 4.115 0 1 IIAF COc1cc2c(Nc3ccc(Cl)cc3Cl)ncnc2cc1OC[C@H]1CN(C)CCO1 114820631 SVJQCEUABCZTGM-CQSZACIVSA-N 449.338 4.398 0 1 IIAF Cc1c(N(CCC2CC2)S(=O)(=O)c2ccc(-c3nnn[nH]3)cc2)sc2ccccc12 115229081 BQGQNHBPSLGFFW-UHFFFAOYSA-N 439.566 4.385 0 1 IIAF CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4Cl)C3)n2)c1 118586991 MXJXCADPKHCUOV-UHFFFAOYSA-N 444.322 4.154 0 1 IIAF COc1cc(O)c([C@H](CC(=O)N2C[C@H](C)C[C@@H](C)C2)c2ccccc2OC)c(OC)c1 169296641 ABVAVJCJOQVKPM-MBOZVWFJSA-N 427.541 4.445 0 1 IIAF Cc1nc(-c2ccccc2F)c2c(N3CCc4ccc(C(F)(F)F)nc4C3)ncnn12 169711787 GGOQKCIQOUZSDA-UHFFFAOYSA-N 428.393 4.215 0 1 IIAF COC(=O)c1cc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c2cn1 587020151 YYTHKYBXFJHPPZ-UHFFFAOYSA-N 435.328 4.283 0 1 IIAF Cc1cc(Br)c2[nH]c([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)nc2c1 587037663 MHEINJFOTCFMCL-SNVBAGLBSA-N 432.347 4.381 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC23CN(C(=O)OC(C)(C)C)C3)N1 587775448 SKFPCCZJRUVEII-MPBGBICISA-N 425.342 4.349 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCCO3)N1 587794323 MGCUNDNRALGNCM-WSVYEEACSA-N 444.304 4.373 0 1 IIAF CCS(=O)(=O)c1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587845838 BNTBQXYQPNDLSY-HXPMCKFVSA-N 426.351 4.180 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCN(Cc2ccccc2)C1 587869084 APCHHMHVXNOGLZ-QGZVFWFLSA-N 430.430 4.135 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CSc1nc2ccccc2n1C 587869537 JXYWGABCDKGUAT-UHFFFAOYSA-N 447.442 4.292 0 1 IIAF Cc1cc(C)nc(NC(=S)N2CCC[C@H](NC(=O)c3ccc(C(F)(F)F)cc3)C2)c1 1857636751 LDNNWZBSIJSTJH-KRWDZBQOSA-N 436.503 4.308 0 1 IIAF C[C@]1(O)CCN(Cc2ccncc2Cl)[C@@H](c2cccs2)[C@H]1NC(=O)C1CCCC1 2356288777 KTKRQMWGXVYSRY-VWPQPMDRSA-N 434.005 4.170 0 1 IIAF C[C@@H]1c2nc(NC(=O)COc3ccccc3)sc2C[C@@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 2356313539 HCTMQPXXQRGVFJ-YZIOILJKSA-N 440.565 4.414 0 1 IIAF CC1(C)O[C@@]2([C@@H]3C[C@@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356859666 DZWATYWDUVMPGM-UOSZZINLSA-N 442.668 4.272 0 1 IIAF O[C@@]1(c2cccc(COc3ccc4c(-c5ccoc5)cncc4c3)n2)C[C@H]2CO[C@@H](C1)O2 28252842 PWOBQFFALARCEM-AMDXRBSFSA-N 430.460 4.192 0 1 IIAF CN(CCCNCC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 40919007 JMMPDBXAOJMRDS-UHFFFAOYSA-N 447.535 4.227 0 1 IIAF O=c1[nH]c2cccc(N3CCN(CCC[C@@H]4CCc5c([nH]c6ccc(F)cc56)C4)CC3)c2o1 45261166 MEEJIZJKZLHYFR-QGZVFWFLSA-N 448.542 4.449 0 1 IIAF COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccc(F)cc2)cc(OC)c1 72139622 JOZATRRFDCDIDP-UHFFFAOYSA-N 439.468 4.363 0 1 IIAF Cc1ncc(NC(=O)c2ccnc(C(C)(C)C)c2)cc1-c1ccnc(N2CCOCC2)c1 220718576 CCLMBXZFMXSFCV-UHFFFAOYSA-N 431.540 4.233 0 1 IIAF C[C@@H]1c2nnn(-c3ncccc3F)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 225984322 WLZNCLLOYAIKSS-SNVBAGLBSA-N 439.800 4.233 0 1 IIAF COc1cc(-c2c([C@@H]3O[C@@H](OC)[C@H](C)[C@H]3C)cc(OC)c(OC)c2OC)cc(OC)c1O 238788201 JNOQQMDMFOMHER-HOFZVAADSA-N 448.512 4.418 0 1 IIAF O=c1cc(CO)oc([C@H]2C=C(c3ccccc3)Oc3ccc(Br)cc32)c1O 299865904 OHKJWLONEQMLQC-INIZCTEOSA-N 427.250 4.166 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3ncc[nH]c-3n2)[C@@H]1c1cccc(Cl)c1Cl 587053938 BBSHBFRDOFYGKS-HNNXBMFYSA-N 430.295 4.176 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(F)c(F)cc2[nH]1 587107298 IJYMMEKZUGPSBB-HNNXBMFYSA-N 431.386 4.386 0 1 IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2nc(Br)ccc2[nH]1 587181401 QHGAAQYSJQYNRA-SSDOTTSWSA-N 446.090 4.160 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@@H](CNC(=O)OC(C)(C)C)C[C@@H]1CCOC1)CC2=O 587469045 GWQGZQWSEIXMDG-MRUHUIDDSA-N 433.545 4.246 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OC)c(CN3CCOCC3)c1)CC2=O 587477283 XCYGUXMGOARQMU-RUZDIDTESA-N 425.525 4.066 0 1 IIAF COc1cc(OC)c(OC)cc1C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595317 RFFBBOXMCRBDRX-DHLKQENFSA-N 436.460 4.381 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)ccc2OCC(=O)O)N1 587692064 AQKLZYXRHDHSRC-NIVTXAMTSA-N 428.685 4.329 0 1 IIAF COc1cccc(-c2cnnc(-n3nc(-c4ccccc4C(F)(F)F)cc3OC)n2)c1 587862802 KFUQKTRGPUJWGO-UHFFFAOYSA-N 427.386 4.427 0 1 IIAF COC(=O)c1cccc(COc2ccccc2-c2ccn([C@H]3CCCC[C@@H]3O)c(=O)c2)c1 653708662 JINWYBWNGQDQQY-GOTSBHOMSA-N 433.504 4.357 0 1 IIAF CCOC(=O)CCCC[C@]1(C(=O)OCC)c2ccsc2CCN1Cc1cccn1C 962397639 KJGFGJQGVJZMDA-HSZRJFAPSA-N 432.586 4.027 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2ccc(N3CCCCC3)s2)N1 962633920 JLHCLDTXCRSMIV-UGSOOPFHSA-N 426.460 4.325 0 1 IIAF O=C1CC[C@]2(c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c2cccc3c2N1CC3 962634045 HPFJRCFFDDKKMS-OUTSHDOLSA-N 435.571 4.360 0 1 IIAF COc1ccc2c(c1OC)[C@@]1(c3ccccc3OC1(C)C)N(C(=O)c1ccccc1N)CC2 963146012 PARPYZUHWRNHST-HHHXNRCGSA-N 444.531 4.399 0 1 IIAF COc1ccc([C@@]2(Cc3cccc(F)c3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963232502 OCMVPGZSGPAENC-AHKZPQOWSA-N 442.490 4.468 0 1 IIAF CC[C@@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)N(C)C)cn21 1857649501 SXOLQAPQZWQGCH-LJQANCHMSA-N 432.520 4.312 0 1 IIAF COc1cc(N[C@H](C)CCCNC(=O)/C=C/c2ccc3c(c2)OCO3)c2ncccc2c1 1857745869 YDSFCJZKDZPHGJ-SYJIQKIWSA-N 433.508 4.382 0 1 IIAF CNCCN(C)C(=O)[C@@H](C)C1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1857751215 KGPLDOIMINISSS-YTSUJCFJSA-N 440.584 4.205 0 1 IIAF COc1ccc2c(c1)[C@H](O)[C@H]([C@@H]1COc3ccc(OC4CCCCC4)cc3[C@@H]1O)CO2 2356355029 RDIGCDCLWBONMD-NBMBROAQSA-N 426.509 4.191 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@H]1[C@@H]3[C@H](OC(C)=O)CC[C@@]3(C)CC[C@@H]12 2356530530 OJSAVMGAXLXWAY-LEHSJXASSA-N 434.573 4.434 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN(CC)CC)cc1 4054809 ALJKBYOTNDADOA-GGAORHGYSA-N 443.975 4.289 0 1 IIAF Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cc1 13487669 MJVAKULOJYYPNG-UHFFFAOYSA-N 430.529 4.338 0 1 IIAF CN(CCOCCNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1 13742420 ZBLLEFQVHGEIDU-UHFFFAOYSA-N 447.604 4.107 0 1 IIAF CN(C)CCCO/N=C/C=C1\CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13809043 HDXGOGFSQMJQLG-YYYLUFJUSA-N 432.649 4.385 0 1 IIAF CC(C)=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)C=C(C)C 14827012 QMDNUCYGVSWWRO-GOTSBHOMSA-N 426.465 4.393 0 1 IIAF endogenous,in-man CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)[C@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1 14954378 HKWUUOHQLQALHL-KRWDZBQOSA-N 428.414 4.406 0 1 IIAF COc1cc(C[C@@H](C)N(C)Cc2ccccc2)c(OC)cc1I 26016286 VUTIOUDXJLIQDY-CQSZACIVSA-N 425.310 4.371 0 1 IIAF C/C=C(\C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@H](C)CC)c2c(ccc3ccc(=O)oc23)OC1(C)C 26281023 GRWOJBMSRFQRMT-XURMQMRTSA-N 428.481 4.472 0 1 IIAF CCCN1CCC2(CC1)N[C@@H](C(=O)NCCC(C)C)Cc1c2[nH]c2cc(Cl)ccc12 45187700 OTAFAHXQBHWVEU-OAQYLSRUSA-N 431.024 4.199 0 1 IIAF COc1cc2c(cc1OC)S(=O)(=O)c1c(NCc3c(Cl)cccc3Cl)n[nH]c1-2 45317511 WUILAEAQNQSPNS-UHFFFAOYSA-N 440.308 4.159 0 1 IIAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc(OC(C)=O)c(CC=C(C)C)c3O[C@@H]1CO2 95580431 PWNMXINHMGZPOC-PKTZIBPZSA-N 438.476 4.258 0 1 IIAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H]2OC[C@@]2(CCCCc2ccccc2)C[C@@H]3[C@H]1C5 169289979 XGNOSTNMNVXBPR-CRSFMYOCSA-N 431.576 4.469 0 1 IIAF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)COP(=O)(O)O 169633608 AHLQLKDUCYXYLC-VAVNNBBDSA-N 430.478 4.365 0 1 IIAF COc1ccc([C@H]2C(C(=O)OC/C=C/c3ccccc3)=CN=C[C@@H]2C(=O)O)cc1Cl 169727745 VOCNYHMOYGBBEA-JCQBEUEGSA-N 425.868 4.358 0 1 IIAF CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1cccc([N+](=O)[O-])c1)CC(F)(F)CC3 206137869 YFPHZYCWNBFAPL-QGZVFWFLSA-N 444.438 4.091 0 1 IIAF CN1[C@H]2CC[C@H]1[C@H](C(=O)Oc1ccccc1)[C@@H](c1ccc(I)cc1)C2 253794967 YGQAUDOSACJSSX-OJAHFUOMSA-N 447.316 4.463 0 1 IIAF COc1ccc2ccc(=O)oc2c1C1=NN(C(N)=O)[C@H](c2ccc(C(F)(F)F)cc2)C1 299854820 AKWNMZYGVHIMLB-HNNXBMFYSA-N 431.370 4.050 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)ccnc2[nH]1 586935698 GCWRBRCCGGMRJR-CYBMUJFWSA-N 443.754 4.049 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4cn[nH]c4cc3[nH]2)C[C@H](C)O1 586970297 WISOEOLOMSYVDN-KBPBESRZSA-N 445.552 4.288 0 1 IIAF O=C1c2ccc(O)cc2O[C@](c2ccc(C(F)(F)F)cc2)(C(O)O)[C@@H]1c1ccc(F)cc1 587330314 NTMYXFKMOSIWPV-KNQAVFIVSA-N 448.368 4.115 0 1 IIAF C[C@]1(c2cc(N3CCOCC3)ccc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342991 IURAXBOGFMBGRP-AZGAKELHSA-N 448.494 4.224 0 1 IIAF CCOC(=O)C[C@@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587712119 ZMZLOMXGDVJTNX-XLKFXECMSA-N 448.201 4.469 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1COC[C@@H]2CN(Cc2ccccc2)C1 587772566 HZDZBIPMOSBNNY-JYISGYRJSA-N 445.376 4.096 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587799295 RRKBLPBIGQWLHC-FPTDNZKUSA-N 448.332 4.462 0 1 IIAF COC(=O)[C@H]1Cc2ccccc2[C@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963818918 VBLQFMZXDAFUSY-YWEHKCAJSA-N 438.527 4.482 0 1 IIAF COc1ccc([C@H]2O[C@@H](C)[C@@H]3C(=O)N4CCc5c([nH]c6ccccc56)[C@@H]4C[C@@H]3N2C)cc1 199737192 VBUJRQDNURDMFB-SJCNPMILSA-N 431.536 4.040 0 3 IIAF COc1ccccc1N1CCN(CCCCN2C(=O)c3cc4ccccc4cc3C2=O)CC1 13526375 YAWDPUHJRVVYKE-UHFFFAOYSA-N 443.547 4.047 0 1 IIAF CN(C(=O)C1c2ccccc2CCc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1 27722593 WRRNZVCNTPHMGW-RPLLCQBOSA-N 440.587 4.183 0 1 IIAF CC(=O)c1cc(Cl)c(Cl)cc1OC[C@H](O)CN1CCN(c2ccccc2C)CC1 28636205 RXCACFKQTYARPO-QGZVFWFLSA-N 437.367 4.066 0 1 IIAF Ic1ccc(-c2cn3cc(I)ccc3n2)cc1 39108135 ZKVZGTHGKYCDLQ-UHFFFAOYSA-N 446.029 4.211 0 1 IIAF biogenic COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5ccoc5c4)CC3)nc(N)n2)cc1 40859887 JKTNGYUVTBQDLO-UHFFFAOYSA-N 442.519 4.424 0 1 IIAF COCCNc1nc(NC(c2ccccc2)c2ccccc2)c2c(n1)C(=O)N(C(C)C)C2 84633349 PFVPOXPBICGXPQ-UHFFFAOYSA-N 431.540 4.101 0 1 IIAF O=C(N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1)c1cccc(Cl)c1 96168540 OMBMJSWTYLXMOR-ZBFHGGJFSA-N 439.821 4.052 0 1 IIAF Cc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3nc(Nc4cnccn4)[nH]c3c2)c1 116257251 BCXUGDCIJSHCOD-SANMLTNESA-N 448.486 4.259 0 1 IIAF CC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2cccc(F)c2)C1=O 138260741 DMBOEASPBQXFMO-UHFFFAOYSA-N 439.302 4.238 0 1 IIAF NC(=O)[C@H](O)c1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12 146752319 AWOCTCUAVCEZOQ-HXUWFJFHSA-N 427.382 4.355 0 1 IIAF CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC)[C@H]1c1c(C)noc1CCc1ccccc1 169716055 REQVROPNOXACSN-JTHBVZDNSA-N 438.524 4.343 0 1 IIAF CC(C)(C)OC(=O)N1CC2CC1(C(=O)N1CC[C@]3(C)c4cccc(O)c4C[C@@H]1C3(C)C)C2 218972133 NDGSZBBDIKNQFV-ZGYAJJMMSA-N 440.584 4.233 0 1 IIAF CCC(C)(C)NC(=O)c1coc([C@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@H]3CC[C@H]2O3)n1 253691625 SKCVVIVPLRIUJX-RQGSJKACSA-N 440.540 4.114 0 1 IIAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC/C=C\I)N3C)cc1 253780418 JYVUVBBGJVSAKX-KBESXUKPSA-N 425.310 4.053 0 1 IIAF C[C@H]1CC[C@@]2(OC1)O[C@@]1(O)C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C 255263296 RRWWOGBAGLECDQ-MOLITHMHSA-N 446.628 4.149 0 1 IIAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(Br)cc2[nH]1 586979550 FTYBWXMSEWQRHX-UHFFFAOYSA-N 440.091 4.488 0 1 IIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cncc(Br)c2[nH]1 587004389 WHOTVUCMKQPLRO-LBPRGKRZSA-N 435.123 4.207 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1nc(Br)cnc1Br)CC2=O 587458094 GJHKDRWGHGTAJM-GFCCVEGCSA-N 442.107 4.366 0 1 IIAF CCCOc1ccc([C@]2(CC(=O)C(=O)OC)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587521739 JVZGOXFUHHSJIN-AREMUKBSSA-N 436.504 4.347 0 1 IIAF Cc1ccc(-n2nnc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2C)cc1 587580131 HJFGBNCVJVCTIF-PXDATVDWSA-N 427.460 4.467 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@H]1CCN(C(=O)OCc2ccccc2)C1 587580338 BZQFDSZGONDIIX-KDSXSNECSA-N 445.471 4.381 0 1 IIAF COC(=O)c1cc(C=O)n2c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cccc12 587767324 IRNZSNUIQZPXOJ-GIPWTMENSA-N 445.288 4.064 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCC(O)CC3)s2)N1 587849643 UWUBXMZRJWRSHJ-NSPYISDASA-N 425.367 4.234 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C[C@H]1Oc2ccccc2NC1=O 587863422 IVKXPKKOAOBTRP-QGZVFWFLSA-N 431.370 4.008 0 1 IIAF COc1ccc(C[C@H](C)c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1OC 587927726 XBNYVNKGBKXXFU-NSHDSACASA-N 428.432 4.220 0 1 IIAF CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1ccc(F)cc1 653801555 APKDIQSHDGVEMU-UHFFFAOYSA-N 448.604 4.287 0 1 IIAF NC(=O)N1CCc2sccc2[C@H]1c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 962714707 VKWKWWNTEXSZJH-QHCPKHFHSA-N 444.516 4.356 0 1 IIAF COc1ccc(NCC[C@@]2(c3ccc4c(c3)OCO4)NCCc3c(C)ccnc32)c(OC)c1 963066267 GESGMOGESOMINU-SANMLTNESA-N 447.535 4.027 0 1 IIAF CN1CCc2c(Br)cccc2[C@]12C1=C(C(C)(C)C)NO[C@]1(O)c1ccccc12 963282888 ZMDDWFSHUIKLIL-XZOQPEGZSA-N 441.369 4.174 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CC[C@H]3C[C@H]31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963731936 RGJKMQYUNOCPOS-KGVVXCLESA-N 430.504 4.078 0 1 IIAF Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@@H]2F 1772592507 KBBXDMBHEZSWNU-IBGZPJMESA-N 428.483 4.059 0 1 IIAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCC(N)=O)nc12 1857545933 JXQNCRSPMYCUQB-UHFFFAOYSA-N 447.568 4.118 0 1 IIAF Nc1c(C(=O)Nc2ccccc2)sc2nc(N3CCOCC3)nc(-c3ccccc3)c12 1857546320 UBYVPWIVMKUFRC-UHFFFAOYSA-N 431.521 4.029 0 1 IIAF COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1 1911581883 MAHXOVNNJANHLQ-UHFFFAOYSA-N 436.464 4.226 0 1 IIAF CC(C)CCC[C@@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356525218 WQNLWBLMUXYKLK-TXFFAGJQSA-N 434.661 4.445 0 1 IIAF CC(C)(C)c1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccccc2n1 1342550 OAXNIMBJVHHUDA-UHFFFAOYSA-N 436.581 4.495 0 3 IIAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)NCc2ccccc2)no1 61930102 SUPWJGBJGPLYTL-LJQANCHMSA-N 449.555 4.003 0 3 IIAF CCCCNC(=O)[C@@H]1C(c2ccc(OC)cc2)=Nc2ccccc2N1C(=O)c1cccnc1 199236238 ALGBEBLDLDHSLG-DEOSSOPVSA-N 442.519 4.156 0 3 IIAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)c1OC 767428 DKUPDZWSXHNBAQ-NFBKMPQASA-N 436.533 4.216 0 1 IIAF Cc1cccc(N2CCN(c3ccc4nc(O)c(Cc5ccc(F)cc5)nc4n3)C[C@@H]2C)c1 2499692 QKOMKBSOIBIHJX-SFHVURJKSA-N 443.526 4.484 0 1 IIAF O=C(NCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)Nc1ccc(C(F)(F)F)cc1 13443435 RXLWYJYMHAUYSI-NHCUHLMSSA-N 444.501 4.451 0 1 IIAF COc1ccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)c(OC)c1 13725231 URRSRVUDGCPBSR-UHFFFAOYSA-N 427.545 4.280 0 1 IIAF O=C(O)[C@@H]1CCCN(CCOCCN2c3ccccc3CCc3ccc(Cl)cc32)C1 13863091 GAKBMPISCYDAOY-HXUWFJFHSA-N 428.960 4.390 0 1 IIAF COc1cc2c(cc1OC)S[C@H](C(=O)CCc1cc[n+](Cc3ccc(F)cc3)cc1)C2 28463253 XFYXMNMVMKEVIT-VWLOTQADSA-N 438.544 4.397 0 1 IIAF CSc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@@H]3[C@]2(C)CO)c1 43554412 VVCGLXDEVJLQCG-UMAOWIGISA-N 433.570 4.466 0 1 IIAF biogenic COC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc2ccccc2c1 49072456 WGPYTFDGSOTFSS-UHFFFAOYSA-N 434.448 4.304 0 1 IIAF COc1ccc2cc3[n+](cc2c1OCOC(=O)C(C)(C)C)CCc1cc2c(cc1-3)OCO2 58581643 WTXBIASVGNYWOS-UHFFFAOYSA-N 436.484 4.013 0 1 IIAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 58638758 DCOHDYKJSIUKOY-LADGPHEKSA-N 442.943 4.245 0 1 IIAF Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Cl)cc4)nc23)n1 72126948 QGEYZXFBILCLTO-UHFFFAOYSA-N 436.838 4.115 0 1 IIAF CCCCNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084602 XKIYAMDHYUCRHH-GOSISDBHSA-N 443.594 4.351 0 1 IIAF C=C1C(C(=O)OCC)=CN(CC)c2cc(O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ccc21 84640994 JZSZKGIAGORUDK-GOSISDBHSA-N 428.529 4.375 0 1 IIAF Cc1ccncc1NC(=O)N1CCc2nc(-c3ccc(Cl)nc3)nc(OC(C)C)c2C1 95560339 WARNLZRBSMHRSQ-UHFFFAOYSA-N 438.919 4.273 0 1 IIAF OC[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3cccnc3)CCCCN12 95873963 FYNGMEXMHRAXSR-PFBJBMPXSA-N 431.555 4.312 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 166168473 TWNQTEKQRQGYTH-ACIALPCFSA-N 445.648 4.479 0 1 IIAF O=C(NCc1ccccc1)[C@H]1CC[C@@]23CCN(CC4CC4)C[C@@]2(Cc2ccc(O)cc23)C1 169727650 ZUURCFBMXFSBDG-LBNPDIFZSA-N 430.592 4.405 0 1 IIAF O=C1c2cc(Oc3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1 206193986 GEYVAZQDSRSNSZ-UHFFFAOYSA-N 431.370 4.202 0 1 IIAF COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)cc23)CC1 219525857 AULHLHISOZNPLP-UHFFFAOYSA-N 432.568 4.328 0 1 IIAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587095230 ZGTQWNCYCSNUTA-YFKPBYRVSA-N 434.134 4.354 0 1 IIAF FC(F)(F)c1nn(CCc2nc3cc(Cl)c(Cl)nc3[nH]2)cc1Br 587119567 YKPCSNZBSANKEN-UHFFFAOYSA-N 429.027 4.485 0 1 IIAF COc1ncc(F)cc1-c1nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2[nH]1 587176087 MFLBMBGTVOPLMO-UHFFFAOYSA-N 432.864 4.227 0 1 IIAF CCOC(=O)/C(=C/N(C)C)[C@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341847 YYIKXVXQPSFWIS-AMAMHKRCSA-N 441.499 4.294 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](F)[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587571549 QGUUBJDSIXNGGD-YZZKKUAISA-N 429.444 4.072 0 1 IIAF CC(=O)Nc1ccc([C@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587738688 CBCSRGRWOBZLDP-AJNCUWMLSA-N 446.364 4.400 0 1 IIAF O=C(Nc1cccnn1)N1CCC(c2nc(C3=NO[C@H](c4ccccc4)C3)cs2)CC1 653851981 SCBOCDMAERDDEZ-IBGZPJMESA-N 434.525 4.210 0 1 IIAF Cc1nc(=O)c2c(C(F)F)nc(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)n2[nH]1 1772611717 RGHARWPODJTCDV-UHFFFAOYSA-N 438.360 4.058 0 1 IIAF CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)cc1 591689 VHGJVDSEBQVHRX-UHFFFAOYSA-N 425.407 4.317 0 1 IIAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCN1CCCC1=O 4214274 IPPDWXHONURRBR-DNQXCXABSA-N 443.588 4.228 0 1 IIAF c1cc(C[n+]2ccc(N3CCCCC3)cc2)ccc1C[n+]1ccc(N2CCCCC2)cc1 13584351 SVAAENNVLVWYJB-UHFFFAOYSA-N 428.624 4.339 0 1 IIAF COC(=O)N1CC[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)c3cc(Cl)nc(Cl)c3[C@@H]21 13586637 RLFVFHYUTREPFG-JDSLSITLSA-N 441.336 4.437 0 1 IIAF CS(=O)(=O)N1C[C@@H](COc2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)c(Cl)c1 27523609 BGQHPDFLQONZCT-WMLDXEAASA-N 436.744 4.385 0 1 IIAF O=C(Cc1ccc(F)cc1)NCCCn1c2c(c3ccccc31)C(=O)CN1CCCC[C@H]21 29217242 GPMTZNBAUSREKZ-JOCHJYFZSA-N 433.527 4.253 0 1 IIAF CCOc1cc(Oc2ccccc2S(C)(=O)=O)cc(C(=O)Nc2nc(C)cs2)c1 40913388 VWPILIORFJIIEF-UHFFFAOYSA-N 432.523 4.298 0 1 IIAF O=C(Nc1cccc(Oc2cc[nH]c3nc(=O)cnc2-3)c1)c1cccc(OC(F)(F)F)c1 58554613 FXTIGCNVYFXEOT-UHFFFAOYSA-N 442.353 4.213 0 1 IIAF CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc(F)cc1)C(c1ccccc1)=NN2c1ccccc1 64516630 MFFSUKNCGUQGCC-OAQYLSRUSA-N 444.462 4.409 0 1 IIAF Cc1oncc1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72185146 GRVARVTXMWWZOZ-OAQYLSRUSA-N 444.457 4.381 0 1 IIAF CCCC(=O)c1c(O)cc(O)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1O 85529878 SBSCIPJWZBYIED-UHFFFAOYSA-N 432.469 4.088 0 1 IIAF biogenic,in-vitro CCOC(=O)CCN(CCc1ccc(Br)cc1)Cc1ccc(OC)c(O)c1 103278913 MNDISTDFVRRLCI-UHFFFAOYSA-N 436.346 4.161 0 1 IIAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n([C@@H]3C[C@H]4CC[C@@H]3C4)c2cn1 169706628 RXSMWEYGRAHVQN-YZZKKUAISA-N 439.567 4.494 0 1 IIAF COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(=O)n(-c3ccccc3)c2)nc1 209432420 CTYQBXJDVIYELO-KNQAVFIVSA-N 440.503 4.189 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(OC)cc1 299880755 MUYITSNEJWTENS-QJKUZERASA-N 427.497 4.100 0 1 IIAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(Sc3ccccc3)cc2[nH]1 586959544 RALFVBCSMCKDMQ-NRFANRHFSA-N 425.535 4.183 0 1 IIAF O=C1CCc2cc3nc(CSc4nnc(C5CC5)n4Cc4ccccc4)[nH]c3cc2N1 586966417 MWXRTJNKFYKFJV-UHFFFAOYSA-N 430.537 4.257 0 1 IIAF O=C(Nc1nc(Cc2nc3ccc(Br)c(O)c3[nH]2)cs1)c1cccs1 587019870 REZDCAARNOUHRH-UHFFFAOYSA-N 435.328 4.392 0 1 IIAF CN(C)CCOc1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1 587117793 WTEMXVWBMJRAAQ-UHFFFAOYSA-N 441.885 4.492 0 1 IIAF O=S(=O)(c1ncccc1-c1nc2cc(Cl)c(OC(F)(F)F)cc2[nH]1)C(F)(F)F 587127063 LHIGFJVWTUUFKU-UHFFFAOYSA-N 445.728 4.470 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)c(F)cc3[nH]2)CCC(=O)CC1 587234773 VRSKRCGLTJUFEG-UHFFFAOYSA-N 426.286 4.328 0 1 IIAF COc1ccc(F)cc1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334893 MVPUSSNAFJJMHN-REWPJTCUSA-N 426.371 4.018 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Cl)c(I)c1O)O2 587387446 ROHBNAZMGRIVCN-CYBMUJFWSA-N 429.641 4.247 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccccc1NS(=O)(=O)c1cccs1)O2 587410657 UWSWEWPTVKFDHK-OAQYLSRUSA-N 428.535 4.320 0 1 IIAF O=C(O)C1=COc2ccc(Cl)cc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587552122 NQKZZYMQLAVMRI-CVDCTZTESA-N 436.803 4.264 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596071 QUPNAVRIERUWCF-KFSUHACRSA-N 437.492 4.368 0 1 IIAF COc1ccccc1O[C@@H](C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656497 LURAPHFIEKOGSN-AWEZNQCLSA-N 436.414 4.458 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccccn2)(c2ccccn2)N1 587772041 NALPQDAVVJMSRC-RCDICMHDSA-N 440.316 4.429 0 1 IIAF O=C(c1cc(C(F)(F)F)no1)N1CCC[C@H](c2cc3ncc(Br)cc3[nH]2)C1 1857541236 KPJHBUYTLQYYDB-VIFPVBQESA-N 443.223 4.352 0 1 IIAF CCNC(=O)c1cc2c(-c3cc(CO)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1 1857601085 LZHRLADPTKPWDL-UHFFFAOYSA-N 445.519 4.185 0 1 IIAF CC(=CCCC[C@H](C)CC[C@H](O)C(C)(C)O)CCC=C(C)CC[C@H](O)[C@](C)(O)CO 2356580269 RGTRVOVAYMSDEL-ALJFMCDRSA-N 428.654 4.262 0 1 IIAF CC(=CC(=O)O)CCC1=C(C)C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](OC(=O)CC(C)C)[C@]2(C)CO 2356615289 CQTKWQDEZZEHSS-IRYUZJHDSA-N 436.589 4.251 0 1 IIAF CC[C@H](C)[C@@H]1O[C@H](C=CC=CC(=O)O)[C@H](O)[C@H]2[C@@H](C(C)=C[C@H]3CC(C)=CC[C@H]32)[C@]1(C)O 2356722679 NEZOHSNNESSNOS-MAYRZKEMSA-N 430.585 4.274 0 1 IIAF Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCOCC2)n1 14952212 JXKNOTHMBHBSTI-UHFFFAOYSA-N 444.948 4.036 0 1 IIAF CCCN(CCC)C[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29415712 LKNIGFDMQKJKEG-HXUWFJFHSA-N 449.599 4.289 0 1 IIAF CCCC[C@@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1 40393706 APENDEQPOLZBTG-KPVIDISKSA-N 444.446 4.406 0 1 IIAF Cc1cc(N[C@@H](CC(C)C)C(=O)NC2CCCC2)nc(NCCc2ccc(F)cc2)n1 45325156 MQGVAXCDQQSYHF-NRFANRHFSA-N 427.568 4.464 0 1 IIAF CO[C@@H]([C@@H](C)O)[C@@H](C)[C@@H]1O[C@]1(C)C[C@H](C)/C=C/C=C(\C)[C@H]1O[C@@H](CC(=O)O)CC[C@@H]1C 83922811 ISZXEMUWHQLLTC-IKMRIDJCSA-N 438.605 4.363 0 1 IIAF in-vitro O=C(O)CCCCCC[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N1C[C@@H](O)C1CCCCC1 89456120 FNSQEALNFDSFOE-FGZHOGPDSA-N 444.572 4.186 0 1 IIAF O=C(Cc1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95873890 AREGPFIQHJFWAX-XQFUHLNNSA-N 440.587 4.347 0 1 IIAF O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2ccncc2s1 96282764 SPEDSRLUCDXEQJ-UHFFFAOYSA-N 444.484 4.337 0 1 IIAF O=C(CCCCNC(=O)c1nc(-c2nc3c(s2)CCCCCC3)sc1C1CC1)NO 147364679 GGSLFJIRHZSRKB-UHFFFAOYSA-N 448.614 4.209 0 1 IIAF O=C(c1ccccc1)N1[C@@H]2[C@H]3CC(OCc4ccccc4)(OCc4ccccc4)[C@@H](O3)[C@@H]21 195515232 NIPWFCUUSJBQEE-DPAZDTTJSA-N 427.500 4.181 0 1 IIAF O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)sn1 253995229 JDXMRLUMLAYKFA-AULYBMBSSA-N 428.432 4.330 0 1 IIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](COCC(F)F)c4ccccc4)ncc23)no1 261188261 YEODLRYBLIGONM-QGZVFWFLSA-N 442.426 4.066 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@H](C)CN(C)C 299888061 ZVIAFKKIJDSLDZ-DVKBMCPXSA-N 437.584 4.367 0 1 IIAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)cc1 586936926 OGVKPQNFOZTCRH-JTQLQIEISA-N 448.417 4.356 0 1 IIAF O=S(=O)(c1ccc(Cl)c(-c2nc3ccc(F)c(Br)c3[nH]2)c1)N1CCC1 586955053 DZQOVCLHHPQJQG-UHFFFAOYSA-N 444.713 4.179 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(I)cc1)([C@H]1CCCO1)O2 587386106 HZTOKZXLSORVRK-UYAOXDASSA-N 449.288 4.222 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc(OC)c(F)c1)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587427753 UXKIPGZTYYMZHF-BVZFJXPGSA-N 434.419 4.232 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1cc(/C=C/C(=O)O)n(C)c1)[C@@H](C2)C3=O 587432630 XRXKPCCXSPSTKZ-CTBYGCPYSA-N 429.472 4.131 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(F)ccc1N1CCN(C(C)=O)CC1)CC2=O 587465220 BGYFDKQWMAXYRE-RUZDIDTESA-N 440.515 4.033 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCOC[C@@H]1[C@H]1CCCN1C(=O)OC(C)(C)C)CC2=O 587482041 YVGIFKUWJVZGJF-MPCDZSKCSA-N 445.556 4.485 0 1 IIAF CC(=O)N1CC[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(F)cc2C1 587570670 OYSBYHJUUUIHGK-RCZVLFRGSA-N 433.435 4.141 0 1 IIAF Nc1ccc2c(c1)C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577142 JCMCVSZPFWDGNX-YIXXDRMTSA-N 435.435 4.424 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Nc2cccnc2Cl)N1 587704211 ISFBTWQAPWXREZ-MGNBDDOMSA-N 426.717 4.415 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CC2(F)F)N1 587722937 UPXKAGFNZDZFNG-BTDLBPIBSA-N 435.284 4.204 0 1 IIAF COC(=O)C[C@]1(Cc2ccc(F)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587724377 HMDDPXBICVGQGJ-GIPWTMENSA-N 442.275 4.402 0 1 IIAF CCOC(=O)C(=O)C[C@]1(C2CCCCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800252 WHJZDAXKEZQVKZ-YEJXKQKISA-N 440.353 4.420 0 1 IIAF COc1cccc(CO)c1-c1cc([C@@H](CC(=O)O)c2nnc(C)o2)cc(C(F)(F)F)c1 1772604471 FTBWAQOEVRYIQQ-MRXNPFEDSA-N 436.386 4.171 0 1 IIAF O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(N2CCCCC2)cn1 1772644863 DIHFFQLBROFOJF-UHFFFAOYSA-N 439.523 4.031 0 1 IIAF COc1ccc2c(c1)OCCCN2S(=O)(=O)c1ccc(-c2cnc(C3CC3)o2)cc1 1772649742 WQCQFQARDTXGQP-UHFFFAOYSA-N 426.494 4.205 0 1 IIAF CC(=O)Oc1ccc2c(c1[C@@H]1COC(C)(C)[C@@H]1OC(C)=O)O[C@@H](c1ccccc1)CC2=O 2356713232 CDLPGZBOFRAGTK-SNYIIPAISA-N 438.476 4.143 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21 2493244 WNNJVCGKSDWGQU-SHBOFCILSA-N 446.591 4.375 0 1 IIAF CC(C)NC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841053 IUFXIRJLMSYWJR-IGDHQNPBSA-N 442.625 4.140 0 1 IIAF biogenic COc1ccc(OC)c(CNC(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)c1 4789063 SWRWEYSIQGAFRS-UHFFFAOYSA-N 447.535 4.096 0 1 IIAF CC(=O)Oc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(OC(C)=O)cc3)cc2)cc1 29408927 LXNIBNWEJCYJAD-UHFFFAOYSA-N 432.432 4.042 0 1 IIAF O[C@@H](CN1CCN(CCCc2ccccc2)CC1)Cn1c2ccccc2c2ccccc21 34012149 VOIDYPPBGZRJMW-DEOSSOPVSA-N 427.592 4.406 0 1 IIAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCc3c(F)cccc3F)c2cc1OC 82129939 PNKHKCXBYHODTO-ZDUSSCGKSA-N 430.455 4.128 0 1 IIAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4cc(F)ccc4F)C[C@H]23)cc1 95874927 GVSUSHGZEHYIHW-ONCWCYFQSA-N 441.522 4.455 0 1 IIAF O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1 95894159 DDRRTYUMCKMLHF-RJGXRXQPSA-N 446.482 4.239 0 1 IIAF CC(=O)c1ccc(OC[C@@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1 103287724 UPLGJJLXZOTVIQ-IBGZPJMESA-N 437.458 4.191 0 1 IIAF FC1(F)C[C@H]1Cn1cnc2ccc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)cc21 114771478 WIHZUKHTSFNNME-AWEZNQCLSA-N 425.439 4.188 0 1 IIAF Cc1cnc(Nc2nc(C(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cn1 145009850 CSCWLSHCRJKZQR-UHFFFAOYSA-N 443.477 4.461 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc3ccncc23)c2cc[nH]c2c1=O 146442993 XZNORKMXRNPIRY-UHFFFAOYSA-N 445.500 4.278 0 1 IIAF Cc1cccc(C)c1Oc1ccc2c(C#N)nc(C(=O)NCCCCC(=O)O)c(O)c2c1 146739408 QTGCKPZNEUANAZ-UHFFFAOYSA-N 433.464 4.206 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 299886272 WXDYGMUHKRKTHS-CUYJMHBOSA-N 430.504 4.027 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3cccc(C(=O)OC)c3[nH]2)[C@H]1c1ccccc1Cl 587062644 HYBKMDKTVBYJGF-HRAATJIYSA-N 441.915 4.097 0 1 IIAF CC[C@H](c1nc2c(F)c(F)c(F)c(F)c2[nH]1)n1cc(I)c(C)n1 587184838 FDZIYAHPOVKRKJ-SSDOTTSWSA-N 438.166 4.228 0 1 IIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587231502 PBHKMSPZPVVGNI-NWDGAFQWSA-N 448.283 4.381 0 1 IIAF C[C@@]1(c2cccc(N3CCNC3=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344827 NWQDRCDTKVRTBA-RDGATRHJSA-N 432.451 4.335 0 1 IIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1ccnc1 587575871 GPGJSRDBPOGZJD-RCZVLFRGSA-N 428.444 4.349 0 1 IIAF COC(=O)c1ccc([C@@]2(c3cc[nH]c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587590268 SBQCKJUUKBSGCI-NVQXNPDNSA-N 441.439 4.412 0 1 IIAF COc1ccc(Br)nc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587677507 AWCCHLSXSQDEDX-BCTVWOGZSA-N 430.115 4.378 0 1 IIAF CCn1ncc(Br)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587682014 SWQYPUCWZMJDNQ-FVMDXXJSSA-N 431.147 4.365 0 1 IIAF CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2N1CC(=O)O 587766092 FADZENUHNSPSGQ-XUSGNXJCSA-N 431.305 4.174 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(=O)n3c4c(cccc24)CCC3)N1 587791436 MCIYUQMVOSLRMJ-GTJPDFRWSA-N 427.317 4.473 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)OC(C)(C)C)(C2=COCCC2)N1 587834938 NLGUYSDJKNTMPP-FKIZINRSSA-N 426.326 4.354 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2ccccc2c(=O)n1C1CC1 587869902 RDUXGXBJQMTODY-UHFFFAOYSA-N 427.386 4.007 0 1 IIAF Cc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2C)nc2nncc-2c1O 618007525 HDVTXHLZPHRPCC-UHFFFAOYSA-N 439.928 4.474 0 1 IIAF CC(=O)c1ccc(N2CCN(C(=O)c3nc4cc(C(F)(F)F)ccc4s3)CC2)cc1 653851597 ZJAWFKZAYCGXDU-UHFFFAOYSA-N 433.455 4.480 0 1 IIAF COC(=O)c1cc([C@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)ccc1Br 962637705 TUMFDUZWBYHKMJ-ODXCJYRJSA-N 434.330 4.219 0 1 IIAF CCOC(=O)COc1c(Cl)cc(Cl)cc1[C@@H]1NCCc2c1c(C(C)C)nn2C 962921349 SVZSNUVCJHEBRF-IBGZPJMESA-N 426.344 4.027 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2Cl)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963024766 LTIAKSZEMGYDMK-XMHCIUCPSA-N 433.335 4.244 0 1 IIAF CN1C(=O)C[C@H]2CN[C@](C)(CCc3ccc(I)cc3)c3cccc1c32 963033750 UMCBAWVSJUASSE-YCRPNKLZSA-N 446.332 4.193 0 1 IIAF Cc1onc(-c2ccc(Br)cc2)c1[C@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963554193 SWNYWDHCASIFNE-YWZLYKJASA-N 443.297 4.115 0 1 IIAF C[C@H]1CC[C@]2(OC1)O[C@]1(O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@@H]1[C@@H]2C 2356731388 MUZWXBZUKVATLJ-KOHMDJTFSA-N 444.612 4.213 0 1 IIAF O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC[C@H](OCc2cccnc2)C1 12434898 MOHODDZTLPZKBE-KRWDZBQOSA-N 445.878 4.263 0 3 IIAF CNC(=O)N(CCc1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 770613 KNETXUNPBCLYQU-FQEVSTJZSA-N 427.520 4.014 0 1 IIAF O=C(c1ccsc1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 12151958 FENGLJQYLJTDLF-UHFFFAOYSA-N 433.577 4.105 0 1 IIAF CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2[C@H](C)O)c1 13443647 IJDYYTNTHROURD-NIRIFSCTSA-N 437.584 4.105 0 1 IIAF CC(C)O[C@@H](Cc1ccc(OCCc2noc(-c3cccc(Cl)c3)n2)cc1)C(=O)O 26481287 CLIIVOYEMGCLGO-IBGZPJMESA-N 430.888 4.432 0 1 IIAF COc1ccc(C2=NN(CCCCCCCC(=O)O)C(=O)[C@H]3CCCC[C@@H]23)cc1OC 26566975 KPYILSHDSUADBY-MOPGFXCFSA-N 430.545 4.482 0 1 IIAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC(C)C)[C@H]1C1=CC=CN(C(=O)OC(C)(C)C)C1 27717063 KXPSHTDDZRHDJT-ZMESVYRVSA-N 432.517 4.410 0 1 IIAF CC(C)(C)CNC1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1 28111836 LNPCBJKKVJTNMT-UHFFFAOYSA-N 445.571 4.238 0 1 IIAF O=S(=O)(Nc1ccc2[nH]cc(C[C@@H]3CCCN3)c2c1)c1ccc(OC(F)(F)F)cc1 28478298 GPGKITHSXNNQNV-AWEZNQCLSA-N 439.459 4.162 0 1 IIAF COc1ccccc1CC(=O)NCc1ccc(-c2nc(C(=O)N3CCCCC3)cs2)cc1 64453670 YMVGPYTUVJQNQR-UHFFFAOYSA-N 449.576 4.304 0 1 IIAF COc1cc(O)c([C@H](CC(=O)N2CCCCCC2)c2ccc3c(c2)OCO3)c(OC)c1 95584179 DXYFTQLOPDFMGK-GOSISDBHSA-N 427.497 4.063 0 1 IIAF O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2cccc(Oc3ccccc3)c2)[C@H]1C(=O)c1ccco1 100276022 LFNZSGIYYSFCGJ-ACIOBRDBSA-N 445.471 4.202 0 1 IIAF CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCO)C[C@@H]2CN3c2ccccc2)CC1 101087310 PHEREHWNPUIWHS-PMHJDTQVSA-N 425.661 4.096 0 1 IIAF C[C@@H]1CN[C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@]2(O)C1 119288567 ZHFCFFSSVSIEIR-ZIVOGCANSA-N 431.661 4.338 0 1 IIAF in-man CN1Cc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc43)cc2NC1=O 143414362 QBPPQFWCMFIYKU-QGZVFWFLSA-N 434.418 4.126 0 1 IIAF CN(C)CC(=O)N1CCn2c(CCc3ccccc3)c(C(F)(F)F)c3cccc(c32)C1 146289275 GFASAZHPYNPNGE-UHFFFAOYSA-N 429.486 4.349 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2C[C@@H](/C=C/C(F)(F)F)C[C@@H]1Cc1[nH]ncc12 169362815 IWSZRDMRWOHUTO-BIFJOGALSA-N 431.867 4.248 0 1 IIAF Cc1ncccc1-c1nnc2n1C[C@H](C)N(Cc1cccc(C(F)(F)F)c1Cl)C2=O 219193738 XNCJVYUFVABPQM-NSHDSACASA-N 435.837 4.365 0 1 IIAF COc1c([C@@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCN(C)CC1 219469680 QQLYWGQNVSLCFL-CQSZACIVSA-N 428.968 4.106 0 1 IIAF C[C@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc(N)c(Cl)c2)c1F)C1CC1 221363115 HCCMRPDDVVLNER-CFMSYZGJSA-N 438.330 4.250 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)O)n1)c1cnc(-c2ccc(Cl)cc2)s1 226110615 GVHVMKBUEILJFX-SLEUVZQESA-N 445.932 4.133 0 1 IIAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cncs3)n1C2 226132507 SRAOTGOKXLOEDC-JOYOIKCWSA-N 439.850 4.433 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NC[C@@H](O)CC 299878364 IXCXNHDISSJGSS-XYURVEJXSA-N 432.520 4.217 0 1 IIAF CCCNC(=O)[C@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 473245158 WGRPHWRYJIJBBU-VLZNGSAZSA-N 426.601 4.166 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587133739 BBICJOGYGPOIRZ-VURMDHGXSA-N 445.413 4.459 0 1 IIAF CC[C@]1(C2(C(=O)OC)CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587357651 NVMUJSNCXLSNGX-YKSBVNFPSA-N 428.456 4.009 0 1 IIAF COc1cc2c(cc1O)OC=C(c1ccc(O)cc1)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587410259 WOCSSMHNEHHURB-VWLOTQADSA-N 431.444 4.291 0 1 IIAF CCOC(=O)[C@H](Cc1c(F)cccc1Cl)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421835 ASMCJMNMVVLLJI-SYJLOODJSA-N 432.875 4.416 0 1 IIAF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529708 CNNPLLCERVNLGW-MHZLTWQESA-N 442.467 4.444 0 1 IIAF Cc1cc(C)n(C[C@]2(c3cccc(N)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587579941 GBIIRHVBQGJFLD-ZEQKJWHPSA-N 441.487 4.345 0 1 IIAF COC(=O)c1cccc2c1c([C@@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)cn2C 587580365 XIZXSVIFUINUEJ-URXFXBBRSA-N 429.428 4.373 0 1 IIAF COc1cc(C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC 587590759 DNNCRSNUMVYMKP-SQJMNOBHSA-N 436.460 4.381 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)ncc2O)N1 587687146 XNTBHQHVHOFHNC-BCTVWOGZSA-N 430.115 4.249 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NC(=O)CCC(=O)O)cc2)N1 587739977 BVDUDKDYSSVKNK-QKVFXAPYSA-N 449.320 4.189 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OCc3ccccc3)C2)N1 587765822 DODKGTCPYWEUGR-QKKBWIMNSA-N 433.321 4.360 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)N3CCCC3)cc2)N1 587765948 LHWMBIDMPBZHCZ-FPTDNZKUSA-N 447.348 4.213 0 1 IIAF CCOC(=O)COc1ccccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587791381 HULPLCHPNWRRKM-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF COc1ccc2[nH]c3c(c2c1)C[C@@]1(CC3)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962645071 UKMXAXNIJVXOGU-RBBKRZOGSA-N 446.425 4.058 0 1 IIAF COc1ccc(CO)cc1-c1cc([C@@H](CC(=O)O)c2nnc(C)o2)cc(C(F)(F)F)c1 1772599488 GKCKSCXPWZBJLK-QGZVFWFLSA-N 436.386 4.171 0 1 IIAF C[C@@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN[C@H]5CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356435083 PYUKAYSOPGHAEP-QUYQLBJSSA-N 430.677 4.272 0 1 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 768970 RXYBLQSJDMJSCA-IEBWSBKVSA-N 439.314 4.359 0 1 IIAF CCCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2 13734620 HQFLNKUQWCVZMA-UHFFFAOYSA-N 439.523 4.064 0 1 IIAF O=C1OCCN1CCCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26378152 QXTIGKAEHWCSKP-UPVQGACJSA-N 441.522 4.001 0 1 IIAF CC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(C)cc1 27740267 DDYPXZJCQYENBB-SFTDATJTSA-N 432.973 4.322 0 1 IIAF CN1CCC(NCc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)CC1 45229558 VAQFCHIVCFTIMH-UHFFFAOYSA-N 449.620 4.016 0 1 IIAF CC(C)(Cc1ccc(-c2ccccc2)cc1)NC[C@@H](O)c1ccc(O)c2c1OCC(=O)N2 45253026 DUCGRYYHGISZDT-JOCHJYFZSA-N 432.520 4.034 0 1 IIAF O=c1cc(OCc2ccc(F)cc2)ccn1Cc1cccc(OCCCN2CCCC2)c1 45284609 GEFGDHCYHBZWCS-UHFFFAOYSA-N 436.527 4.479 0 1 IIAF CCc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(F)cc2)[nH]c1=O 72176769 FKZFBMWLBHRAHW-UHFFFAOYSA-N 437.540 4.399 0 1 IIAF CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC12CC3CC(CC(C3)C1)C2 95575681 VAUKNUQXXYIBDR-UHFFFAOYSA-N 435.568 4.481 0 1 IIAF CN(C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)[C@@H]1CC(=O)c2ccccc21 95582811 UABQPUNAJLSLCT-HSZRJFAPSA-N 441.462 4.053 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@H]2CC[C@@H]1C[C@H](S(=O)(=O)c1cccnc1)C2 103097086 UBKMKCOXERFRJY-VQFNDLOPSA-N 439.459 4.102 0 1 IIAF CN(C)CCN(Cc1ccccc1)c1ccc(C(=O)N2CCc3ccc(O)cc3C2)cc1 103300998 SRJKUPUKNAHWQJ-UHFFFAOYSA-N 429.564 4.159 0 1 IIAF O[C@@H]1CCCN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1 117680506 VKMLLLMORNMXCU-LJQANCHMSA-N 443.555 4.190 0 1 IIAF CO[C@@H]1C[C@]2(OC)O[C@@H](OC)[C@@H]3[C@H](OC(C)=O)C[C@@H](/C(C)=C\CC=C(C)C)[C@H]3[C@@H]2[C@@H]1C 138233344 SUYNLZSLCUSGJA-AKJWGLJGSA-N 436.589 4.489 0 1 IIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN(CC)CC)cc3)oc2c1 139600768 NTSPXVZEZFOKGE-KRWDZBQOSA-N 434.540 4.466 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cccc(F)c1F 144469143 JHOZKAAYCMQEJS-KRWDZBQOSA-N 430.382 4.120 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@@H](/C=C/C(F)(F)F)C2 195374324 IWSZRDMRWOHUTO-ZLDQZGDRSA-N 431.867 4.248 0 1 IIAF O=C(N[C@@H](CC1CC1)c1nccs1)c1ccc(C2CCOCC2)c(OCC2CC2)n1 207729131 DCWZLMDUNMSBKK-FQEVSTJZSA-N 427.570 4.492 0 1 IIAF Clc1ncc(I)c2nc(C[C@@H]3OCCc4ccsc43)[nH]c12 587034897 INFGRCLGIMNQJR-VIFPVBQESA-N 431.686 4.134 0 1 IIAF Brc1cc2nc(/C=C\c3cccc(I)c3)[nH]c2cn1 587185122 XJGHXDZJDLZLAR-PLNGDYQASA-N 426.055 4.495 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1nnn(-c4cccc(Br)c4)c1C)[C@@H](C2)C3=O 587419134 SRHNNFVISRNLOO-KKSFZXQISA-N 440.297 4.010 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1cn(Cc4ccc(Cl)cc4Cl)nn1)[C@@H](C2)C3=O 587421205 UFUMFTKSTDIHRM-YCRPNKLZSA-N 430.291 4.305 0 1 IIAF CC[C@]1(c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430940 LFHHEWPVORRFND-VOIUYBSRSA-N 441.480 4.119 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OCCCC(=O)O)c(OC)c1)CC2=O 587484723 UTJICFXZWBLPKX-DEOSSOPVSA-N 428.481 4.478 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccccc2NC(=O)CCC(=O)O)N1 587742045 JCPXDEZFMPLQRZ-XUSGNXJCSA-N 449.320 4.189 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)NC2CC2)cc1 587863737 SGXSUKRDVLGZQB-UHFFFAOYSA-N 437.443 4.007 0 1 IIAF COc1ccccc1-c1ccnc(-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)n1 587868758 SKWOMMNQEQOMAR-UHFFFAOYSA-N 427.386 4.427 0 1 IIAF Cc1nc(N(C)C)nc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)c1C 653685705 LMKXJIKIUSIWSP-AWEZNQCLSA-N 432.524 4.219 0 1 IIAF COc1cccc([C@]2(c3cccc(CN4CCC4)c3)NCCc3c2c(C(C)C)nn3C)c1 962921574 OQCVLQMMKMGXIG-MHZLTWQESA-N 430.596 4.195 0 1 IIAF COc1c(F)cc([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1F 962931884 YXGRKIGQPBGAHG-URXFXBBRSA-N 441.430 4.334 0 1 IIAF COc1cc([C@@]2(O)CSC(=S)N2Cc2ccc(Cl)cc2)cc(OC)c1OC 1857569632 LSXGKEVNBAVJMO-IBGZPJMESA-N 425.959 4.045 0 1 IIAF N=c1[nH]c2cc(-c3ccccc3)cc(-c3ccc(C(=O)O)cc3)c2c(=O)n1C[C@@H]1CCCO1 1857643479 PIZMQHRWXXIJLM-FQEVSTJZSA-N 441.487 4.020 0 1 IIAF C[C@H](CCO)CC[C@H]1[C@@]2(C)CCC[C@](C)(COC(=O)CCC(=O)O)[C@H]2CC[C@@]1(C)O 2356703575 KKFOXGDCQYTVQD-XJNNTHHYSA-N 426.594 4.167 0 1 IIAF C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@@H](O)CC[C@@]21C 2356777849 FFKCDLGZUKVOSI-CDTSWLJUSA-N 436.633 4.085 0 1 IIAF CCCC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)c1O 13308549 ZDMPLHZGMDOCMQ-UHFFFAOYSA-N 446.496 4.396 0 1 IIAF biogenic CCCCc1ccc(-c2ccc(CCC[C@H](P(=O)(O)O)S(=O)(=O)O)cc2)cc1 13746378 OREYYBVIEVJHEQ-HXUWFJFHSA-N 426.471 4.411 0 1 IIAF O=C(Nc1cccc2ccccc12)N1Cc2ccccc2N(CCN2CCOCC2)C1=O 40429718 HJLBLBURTOHNHG-UHFFFAOYSA-N 430.508 4.146 0 1 IIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1 95875659 CTIVKHMDIGUBMH-VJGNERBWSA-N 441.575 4.122 0 1 IIAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCCc3ccccc3)C2)C1=O 100824888 NRYVVKQFWADNAT-RBBKRZOGSA-N 448.563 4.088 0 1 IIAF CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1 103186941 HGRMYMRCAGWXEQ-SFHVURJKSA-N 432.532 4.384 0 1 IIAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@@H](C)c2ccc(C)cc2)CN1C 103209567 ZILJKJBKNFAREJ-KRWDZBQOSA-N 429.952 4.277 0 1 IIAF CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)c(Cl)c4)C3)n2)c1 118583946 WVURFZIPGKMPPH-UHFFFAOYSA-N 444.322 4.154 0 1 IIAF CC(C)OC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CCF 137044476 NVIWNKDTUFBAPU-XWTMOSNGSA-N 445.316 4.149 0 1 IIAF COc1cc(Cl)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 205734167 UFNHEMMGOKSYOD-UHFFFAOYSA-N 437.930 4.136 0 1 IIAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(=O)CC(C)C)(C1)[C@@H]23 238735714 ZIXDAUWAQSDHPL-ZXHXWWIOSA-N 438.568 4.013 0 1 IIAF Cc1cnc(N[C@H]2CC[C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)CC2)nc1N(C)C 253676441 FKYPUBARQZUEOV-RHNCMZPLSA-N 435.494 4.271 0 1 IIAF CCCCOc1cc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2cc1Br 586961812 LZZRAQVKFMIOOR-SECBINFHSA-N 438.351 4.435 0 1 IIAF COc1cc(OC)c2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586962159 UZEOZCCWWJSHRS-XPGWFJOJSA-N 441.553 4.275 0 1 IIAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3ccc(C(=N)N)cc3[nH]2)cc1OC 587057124 NTOSXZDGCYFZBC-UHFFFAOYSA-N 449.898 4.437 0 1 IIAF COC(=O)c1ccc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2n1 587069508 CBFXAAPHHPVYDQ-MRXNPFEDSA-N 430.892 4.206 0 1 IIAF O=S(=O)(Nc1cc(-c2nc3ccc(CCO)cc3[nH]2)ccc1Cl)c1ccc(F)cc1 587171527 RDWISWMWDYCQTK-UHFFFAOYSA-N 445.903 4.358 0 1 IIAF Cc1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2n1 587172641 KGZKCJAIUOHBGJ-OAHLLOKOSA-N 446.530 4.040 0 1 IIAF COC(=O)CC[C@]1(c2ccccc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338035 QHGJRFSOALLLSL-UKILVPOCSA-N 435.451 4.321 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCCC1OCCO1)([C@@H](C)NC(=O)OC(C)(C)C)O2 587389398 KGUAWUYHWHRKFI-GYCJOSAFSA-N 448.560 4.128 0 1 IIAF CCOC(=O)C[C@]1(c2cc(Br)ccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422384 DBARIIOFVFTLAP-QVKFZJNVSA-N 449.272 4.193 0 1 IIAF C[C@@]1(c2ccc(S(=O)(=O)C(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557249 QWJJSSRFPZWEST-GCJKJVERSA-N 446.427 4.266 0 1 IIAF CCOC(=O)c1[nH]c2c(c1C)[C@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587385 GMSXBXCLLQEOEC-CPJSRVTESA-N 433.460 4.399 0 1 IIAF CCN1CCN(c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587594688 NPEIVBGIZVHAPF-ZEQKJWHPSA-N 430.504 4.237 0 1 IIAF CCOC(=O)c1c(-c2ccc(Br)cc2F)[nH]c2ccc(S(C)(=O)=O)cc12 587650295 REQYPYLSTBUBNO-UHFFFAOYSA-N 440.290 4.317 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)n3ccc(C)n3)c(=O)c3ccccc23)c(O)c1 587667161 IAYUSESNCXUDBZ-KRWDZBQOSA-N 445.523 4.022 0 1 IIAF COC(=O)Cn1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587758050 PFHVDZDDHJLMEG-LAJNKCICSA-N 431.305 4.340 0 1 IIAF COc1ccc([C@]2(c3ncccc3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962977397 PHZHQPQENLFMTL-MBSDFSHPSA-N 444.865 4.221 0 1 IIAF COCCCOc1ccc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1Br 963030300 NIVXZPXKHBCWDF-IVZQSRNASA-N 445.357 4.007 0 1 IIAF CSc1ccc([C@@]2(c3ccccc3CN3CCOCC3)NCCc3ccc(O)cc32)cc1 963352962 NVVMLYAERZUPMI-MHZLTWQESA-N 446.616 4.384 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(CC(=O)Nc3ccc(C)cc3)CC1)C2 1772638840 YVCLHUTVHRYJRX-HXUWFJFHSA-N 436.552 4.108 0 1 IIAF NC(=O)c1cc(I)ccc1NC(=O)c1ccccc1-c1ccccc1 1772644605 WCADDOBGWRDCPJ-UHFFFAOYSA-N 442.256 4.309 0 1 IIAF C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)C(C)C)C=C3[C@@H](OC)O[C@@H](OC)[C@]32[C@@H](O)C[C@H]1C 1857534846 GIMSZZACNCJWKE-IEJJSUBTSA-N 448.600 4.392 0 1 IIAF COc1cccc(Cc2cc(C)nn([C@H](C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1OC 1857548753 POPSVOIOQBJNRZ-OAHLLOKOSA-N 441.915 4.013 0 1 IIAF CC1(C)CC[C@]2(CC[C@@H]3C(=CC[C@@H]4[C@]3(C)CC[C@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@]3(C)CO)[C@@H]2O)C1 2356340132 ICKMIGJLLZQEBK-ZBLHAFCLSA-N 446.672 4.447 0 1 IIAF C[C@H](CCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356660900 VGNCAEIQHDZOLI-CHFDUSJHSA-N 447.528 4.019 0 1 IIAF CCCCCNC(=O)[C@@H](c1ccncc1)n1c(=O)c(-c2ccccc2)nc2ccccc21 95599039 SYPOGEMLAHWMPZ-XMMPIXPASA-N 426.520 4.354 0 3 IIAF CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cnc2ccccc2c1 3789132 LVIZXRRZYVZZEN-JOCHJYFZSA-N 441.572 4.407 0 1 IIAF COC(=O)c1c(Oc2c(O)cc(C)cc2CO)ccc([C@@H](CC(C)C)OC(C)=O)c1OC 14694807 NJXVRZXVQCMDTL-HXUWFJFHSA-N 446.496 4.431 0 1 IIAF biogenic O=C(Cc1ccccc1)OC[C@@]1(CO)C/C(=C/c2ccc(-c3ccccc3)cc2)C(=O)O1 26973432 NQXNUOQICQQFNY-LKWZWFHSSA-N 428.484 4.201 0 1 IIAF COc1ccc(-c2nc(C)c(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)s2)cc1 34298670 YEOXYRRBJIVFMU-UHFFFAOYSA-N 440.521 4.299 0 1 IIAF O=C(NN1C(=O)CS[C@H]1c1ccccc1F)c1cc(-c2ccc(F)cc2F)ccc1O 35920714 UTHJWIWNDNWLSF-QFIPXVFZSA-N 444.434 4.396 0 1 IIAF CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc7cn[nH]c7c6)ccc45)nc23)CC1 40410269 HREAUOIPHVQHLL-UHFFFAOYSA-N 448.534 4.401 0 1 IIAF FC(F)(F)c1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1 71330337 DJGMYIDYBQPJKX-UHFFFAOYSA-N 427.474 4.430 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1ccccc1)C2 72123314 DDQNBVZKZXCOQE-ZRGWGRIASA-N 448.470 4.058 0 1 IIAF COc1ccc(C(=O)CSc2nc(CN3CCCc4ccccc43)c(C)c(=O)[nH]2)cc1 72176548 GZYLELOCGJMDIE-UHFFFAOYSA-N 435.549 4.015 0 1 IIAF Fc1cccc(CCNc2ncnc3c2nc(-c2cccnc2)n3CCN2CCCCC2)c1 82179537 YYYFIPDBBJKCBG-UHFFFAOYSA-N 445.546 4.168 0 1 IIAF COc1cc(O)c([C@@H](CC(=O)N2CCCC(C)(C)C2)c2ccc3c(c2)OCO3)c(OC)c1 95582463 FSNDAMNIFUFOBQ-SFHVURJKSA-N 441.524 4.309 0 1 IIAF OCC1(CC2CC2)CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)CC1 140143098 WWYZEPSFPIFJKM-UHFFFAOYSA-N 429.568 4.008 0 1 IIAF O=C(Nc1ccccc1)Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1 148994293 LJLOGWAJXZVNCF-MRXNPFEDSA-N 431.525 4.171 0 1 IIAF CC(C)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 149110435 PRWGMGCJZXCXJN-RHNCMZPLSA-N 449.521 4.076 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@@H](N)CC2 202732755 BUSXFTXMQRDEBO-PKTZIBPZSA-N 435.033 4.202 0 1 IIAF Cc1ccc(-c2csc(Cn3nc([C@@H]4O[C@H]5CCO[C@H]54)c4ccccc4c3=O)n2)cc1 218986372 VBVLHPLTWWYNLS-PMOQBDJRSA-N 431.517 4.106 0 1 IIAF Brc1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2c1 586969223 IRDKNDNTBVTOKX-UHFFFAOYSA-N 431.271 4.396 0 1 IIAF NS(=O)(=O)c1ccc2nc(/C=C/c3ccc(-c4ccc(Br)cc4)o3)[nH]c2c1 586996971 ACUCSYNOFFARLN-UXBLZVDNSA-N 444.310 4.403 0 1 IIAF C[C@H](O)c1ncc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)s1 587022582 RDQTVDKLWUBXNM-JTQLQIEISA-N 434.930 4.194 0 1 IIAF COC(=O)c1ccnc2[nH]c(-c3ccc(C(F)(F)F)cc3I)nc12 587179034 PGZWLWWGWWRJJK-UHFFFAOYSA-N 447.154 4.035 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cnc(OC)cc1I)CC2=O 587472671 USMQONPSEYTCSW-INIZCTEOSA-N 439.249 4.059 0 1 IIAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC(C)=O 587808456 QFCNLHNWBLKGJL-OVWNDWIMSA-N 438.293 4.154 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(CN3CCSCC3)o2)N1 587855473 JEOFAXFGRNSNJQ-BLVKFPJESA-N 425.367 4.354 0 1 IIAF COc1ccc(-c2ccc(-c3nc4nc(Br)c[nH]c-4n3)c(O)c2)cc1OC 587928134 ZADRLLXQOCROAB-UHFFFAOYSA-N 427.258 4.124 0 1 IIAF CCc1cc(OC[C@H]2[C@H](O)C[C@@H]3O[C@@H](c4nc(C(=O)O)cs4)CC[C@@H]32)ccc1Cl 653708470 MDXHIPVDPASPHJ-PXHWLCEJSA-N 437.945 4.353 0 1 IIAF O=C(NCc1ccc(-c2ccccc2)cc1)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)nc1 1857561868 FZLWNXJMUMLXKN-RTWAWAEBSA-N 425.454 4.387 0 1 IIAF Cc1cc(Oc2ncnc3sc4c(c23)CCCC4)ccc1-c1c(C)c(O)nc(=O)n1C 1857574070 XREQRGWNIQAVNX-UHFFFAOYSA-N 434.521 4.446 0 1 IIAF COc1ccc(-n2c(C(F)F)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1 1857593985 XQFHGMGKZMZFTF-YBTHPKLGSA-N 435.837 4.179 0 1 IIAF COc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)NCCCN(C)C)c1 1857621062 ZQGNFKPYPLXKPO-UHFFFAOYSA-N 446.473 4.248 0 1 IIAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@@H](CNCc4c[nH]c5ccccc45)O3)no2)cc1 2356313987 TTXJCDFLRQIMHO-BBVWWWHTSA-N 447.535 4.072 0 1 IIAF COc1ccc(C(=O)N2CCC3(CCN(C(=O)Nc4cccc(F)c4)CC3)CC2)cc1 3956286 MJZPAEAHIFSCDM-UHFFFAOYSA-N 425.504 4.385 0 1 IIAF CCC[C@@H](C[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26987696 GEADEWLQJFNDLL-XFPFGPITSA-N 430.585 4.437 0 1 IIAF O=S1(=O)Nc2ccccc2N1C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 28385919 PTFUZJCEPJKGQQ-UHFFFAOYSA-N 449.576 4.407 0 1 IIAF CCn1c2ccccc2c2cc(NC(=O)CSC(=S)N3CCN(C)CC3)ccc21 32692406 FJUWIWOVURBAMB-UHFFFAOYSA-N 426.611 4.018 0 1 IIAF C[C@]1(O)CC[C@@H]2[C@]34CCC[C@](C)([C@H](O)OC3)[C@@H]4CC[C@@]2(C)[C@@H]1Cc1cc(O)ccc1O 34827789 HLSKXEXOMLZSDJ-UCOKKNDWSA-N 430.585 4.359 0 1 IIAF CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1 43203293 YIJMYSUOYUNZGL-UHFFFAOYSA-N 447.645 4.140 0 1 IIAF C/C=C(\C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C=C(C)C 70647118 CRQDVOOXGMAUAP-LXJLHJBASA-N 426.465 4.393 0 1 IIAF in-vitro Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1 72179930 USWPHVRQAASSRK-UHFFFAOYSA-N 446.482 4.016 0 1 IIAF COc1cc2nc(N3CCC(O)CC3)nc(NCc3cccc4ccccc34)c2cc1OC 82119679 XCFUFNUMQQJZCF-UHFFFAOYSA-N 444.535 4.373 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2cccnc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179544 NOIACRUEGPHTMQ-OAQYLSRUSA-N 445.546 4.166 0 1 IIAF O=C(NC1CCCC1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874490 JUXDTGOJFVTCOU-GSDHBNRESA-N 433.596 4.230 0 1 IIAF COc1cccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3Cc2ccccc2Cl)c1 95894678 WOAUBZGAPTUEMV-CCDWMCETSA-N 448.950 4.338 0 1 IIAF CCn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 96167401 YLQAZZVRBRZOLI-UHFFFAOYSA-N 426.484 4.023 0 1 IIAF CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@H]1c1ccccc1)C(Nc1ncnc3ccsc13)=NC2 96172394 GFCKBRUDYNHIIH-KXBFYZLASA-N 444.564 4.172 0 1 IIAF CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(F)c(Br)c2)C2=C(O)CCCC2=N1 103646318 YKLYHAGRTUDITQ-IBGZPJMESA-N 449.320 4.255 0 1 IIAF CC(C)CN(Cc1ccc(N[C@H]2CCC[C@H](O)C2)cc1)S(=O)(=O)Cc1ccccc1 147269810 KKTDRUWPJURLEN-ZEQRLZLVSA-N 430.614 4.390 0 1 IIAF Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167939027 ZLBNXVDLWLVCET-UHFFFAOYSA-N 437.927 4.219 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(C2=CCOCC2)c(-c2cncnc2)c1 205958175 SCDCNTKMUOHQDC-UHFFFAOYSA-N 442.397 4.493 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)N)n1)c1cnc(-c2ccc(Cl)cc2)s1 218290535 TWTIWFVVDBVARH-TYNCELHUSA-N 444.948 4.099 0 1 IIAF OCc1ccccc1-c1cccc(-c2nc3cc(I)cnc3[nH]2)c1 586894783 CZVSUIYXDNTOKZ-UHFFFAOYSA-N 427.245 4.389 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)c1cccc(Cl)c1 587072446 WXMISVJUEPZGJU-QGZVFWFLSA-N 439.907 4.001 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ncc(Br)cc3F)nc2c1 587156218 ZZKRKBSCQWKPRQ-UHFFFAOYSA-N 443.070 4.466 0 1 IIAF COc1ccc([C@@H]2Oc3ccccc3[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1 587452611 FTAMDEJUOWZFFA-LUPFDQBXSA-N 428.440 4.050 0 1 IIAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517454 NHUPNIDOZFWHPJ-KBMIEXCESA-N 443.540 4.090 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]c2ncc(Br)nc12 587545435 MHHFUZPUTHPCCE-DNVCBOLYSA-N 438.237 4.129 0 1 IIAF O=C(O)CC[C@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550468 BDMZJILRCKMOKE-SIKLNZKXSA-N 425.824 4.163 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)Oc3ccc(Cl)cc32)N1 587698239 NFMNAGFROMPXHN-ZRNGKTOUSA-N 438.680 4.380 0 1 IIAF CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)CC1 653795693 ZAEZTUIAQVOOCZ-UHFFFAOYSA-N 437.005 4.285 0 1 IIAF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C[C@@]5(CC[C@@]43C)NCCc3c(C(=O)O)cccc35)[C@@H]1CCC2=O 963135114 WTUUKPZIPKQUBJ-MGUPUWSWSA-N 449.591 4.229 0 1 IIAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)[C@H]1CCCc2ccccc21 1857656825 DSRJPWBDDWBNOS-IBVKSMDESA-N 448.588 4.495 0 1 IIAF CCCC[C@H](CCCO)[C@@H](C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O 2356353232 KDEMRTVSPJEBLL-MQSCRBSSSA-N 438.561 4.166 0 1 IIAF CC(C)[C@@H](O)C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356589032 PNJDDNGAXOYFJN-YGQPFPAESA-N 434.661 4.157 0 1 IIAF Cn1c(SCC(=O)Nc2cc(F)cc(F)c2)nnc1-c1cccc(Br)c1 2523964 JCECMRNIOMOOEO-UHFFFAOYSA-N 439.285 4.254 0 1 IIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4045625 GFCWCKLOBCLZLF-ISKFKSNPSA-N 437.584 4.103 0 1 IIAF Cc1ccc2c(c1)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2 26672692 XTDMKGFJRUDIKB-UHFFFAOYSA-N 425.457 4.120 0 1 IIAF CCCN(CCC)CCc1ccc(NC(=O)C(F)(F)F)c(NC(=O)C(F)(F)F)c1 27323022 VFUHKJGPIBOPTF-UHFFFAOYSA-N 427.389 4.353 0 1 IIAF COCCc1sc[n+](CCCCCCCC[n+]2csc(CCOC)c2C)c1C 28476509 ARQSHYSGJHURSP-UHFFFAOYSA-N 426.692 4.420 0 1 IIAF CN(C)c1ccc(CCNC[C@@H](c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 28523716 BAQQNRHJCRAASN-NDEPHWFRSA-N 428.624 4.448 0 1 IIAF c1ccc2c(c1)CN(CC1CCOCC1)CC1(CCN(Cc3c[nH]c4cnccc34)CC1)O2 45323230 AQUCOIQMWNBJFT-UHFFFAOYSA-N 446.595 4.219 0 1 IIAF CC(=O)Cc1cc(O)cc2oc(C[C@]3(C)Cc4nc(C)cc5cc(O)cc(c45)O3)cc(=O)c12 49018974 HZJJDGVISZWXLO-AREMUKBSSA-N 445.471 4.129 0 1 IIAF biogenic O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1ccccn1 72182350 AMZPDASESZAAOP-UHFFFAOYSA-N 447.535 4.483 0 1 IIAF O=C(NC1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1cccc(F)c1 72184541 QRQNVSQURDEWOA-JOCHJYFZSA-N 442.897 4.392 0 1 IIAF Cc1nnsc1C1=NN=C(O)/C1=C\c1cn(C)c2cccc(OCc3ccncc3)c12 73159816 ZIARJNHBAFJNEJ-YBEGLDIGSA-N 430.493 4.070 0 1 IIAF CN(C)CCCNc1nc(-c2ccccc2NC(=O)CCN2CCCC2)nc2ccccc12 96908898 UBPIULZQZCRJMP-UHFFFAOYSA-N 446.599 4.085 0 1 IIAF Cn1nc(Cc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21 115849473 JPLANSGGSGOUSG-UHFFFAOYSA-N 441.417 4.199 0 1 IIAF O=C(c1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccccc2)c1)N1CCOCC1 145270453 YOSALBLQBYKSKF-UHFFFAOYSA-N 428.414 4.378 0 1 IIAF C[C@@H]1CN(c2ccc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)nn2)C[C@@H](C)N1 169706755 WTYQQWZPWDYEMU-IAGOWNOFSA-N 442.571 4.420 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2ccc(F)c(F)c2[nH]1)c1ccc2c(c1)OCCO2 586950489 XLEMVQNBSLXMLB-UHFFFAOYSA-N 443.431 4.080 0 1 IIAF CN1CCN(c2ccc3nc(C[S@](=O)C(c4ccccc4)c4ccccc4)[nH]c3c2)CC1 586960811 PMRMHIRENZTVCX-YTTGMZPUSA-N 444.604 4.353 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1 586979680 ULNANHSFRIZBQJ-UHFFFAOYSA-N 443.754 4.071 0 1 IIAF N[C@@H](Cc1ccccc1Cl)c1nc2c(I)cnc(Cl)c2[nH]1 587058632 HQBFBEWEJDCNJZ-JTQLQIEISA-N 433.080 4.112 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc-2[nH]1 587120901 ZBLVELKZQUDRPF-UHFFFAOYSA-N 443.311 4.050 0 1 IIAF COC(=O)c1cc2[nH]c(-c3ccccc3OCC(=O)Nc3ccccc3F)nc2cc1OC 587155276 WGHLHOKZCXUYLG-UHFFFAOYSA-N 449.438 4.182 0 1 IIAF Cc1cc2nc([C@@H](C)n3ncc(I)c3C)[nH]c2cc1Br 587182407 NWRGZWGIVHJAAG-SECBINFHSA-N 445.102 4.353 0 1 IIAF COc1cc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2cc1Cl 587185238 ZUVFQJLPZFJLKR-GFCCVEGCSA-N 427.673 4.072 0 1 IIAF CN(CCc1nc2ccc(C(=N)N)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194395 RDCWXSYZAAZYRG-UHFFFAOYSA-N 439.519 4.270 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](C(=O)O)(c2cnn(-c3ccccc3)c2)[C@@H]1c1ccc(F)cc1 587343131 RRGHITDXPXUMGV-RDGATRHJSA-N 444.418 4.056 0 1 IIAF O=C(O)[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)ccc2O1 587550402 AEURHBSVENTWJW-SFYKDHMMSA-N 438.819 4.138 0 1 IIAF Oc1nc(O)c2cc3c(nc2n1)-c1sc(-c2ccccc2Br)nc1CC3 587563924 MBIGILPDQYFPHD-UHFFFAOYSA-N 427.283 4.088 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCN(C(=O)c1ccccc1)CC2 587594195 LZURVMGDIQSUTO-GJZUVCINSA-N 429.472 4.419 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2(CN3CCOCC3)CCCCC2)N1 587769308 AINFYWZNZAJYGD-QRWLVFNGSA-N 425.386 4.446 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2(CN3CCOCC3)CCCCC2)N1 587770576 DEFUBLHZRZHRLN-YWZLYKJASA-N 425.386 4.446 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587770857 RMYNCLIZCYWIID-QJHWXYEWSA-N 425.342 4.347 0 1 IIAF O=S(=O)(NC1CCN(CCOc2ccccc2C2CCCC2)CC1)c1ccc(F)cc1 653699926 QKJBJWSJKXMAOF-UHFFFAOYSA-N 446.588 4.305 0 1 IIAF COC(=O)c1ccccc1-c1c2ccoc2c(OCCN2CCCC2)c2oc(=O)ccc12 653760978 UTIOIQKPJYKYPU-UHFFFAOYSA-N 433.460 4.467 0 1 IIAF CC(=O)c1ccc(NC(=O)Nc2sc(NS(=O)(=O)c3ccccc3)nc2C)cc1 2117747 NJQDOHQPUQJOGJ-UHFFFAOYSA-N 430.511 4.099 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4296688 RNGHQODBKOAGHU-OTPBECDQSA-N 447.938 4.036 0 1 IIAF Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1Cl 8829818 UZFWYYBJRMHIEX-OHJZQYHNSA-N 436.939 4.229 0 1 IIAF O=C1CCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26670824 YWYGXPHDDJVFRM-ISKFKSNPSA-N 441.978 4.296 0 1 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28000047 IPIGLEMNTQNVRJ-SSLYWVABSA-N 440.646 4.463 0 1 IIAF CCO[C@@H](COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1 28704718 VTRLOGBNKIHDOT-SFHVURJKSA-N 428.403 4.340 0 1 IIAF COc1ccc(Br)cc1[C@H]1C(=O)Nc2cc(C(F)(F)F)ccc2[S@]1=O 40833651 OFEXVTGABWGWEY-SXBQZSJRSA-N 434.233 4.278 0 1 IIAF O=C(NC1CC1)c1ccc(OC[C@H]2C[C@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F 71332954 RWBWCXVARSSZKV-QRWLVFNGSA-N 444.938 4.093 0 1 IIAF CN(C)C(=O)[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12 84672545 YWGYOBHYPGNKAP-IBGZPJMESA-N 433.017 4.212 0 1 IIAF COc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1OC 113391722 MUTJCXUBGZQQEN-UHFFFAOYSA-N 441.495 4.119 0 1 IIAF CC(C)n1c(NC(=O)c2ccc3nc4n(c3c2)C(C)(C)CCNC4=O)nc2ccccc21 117698245 XPXROBNEPUYDHT-UHFFFAOYSA-N 430.512 4.088 0 1 IIAF O=C(Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)N1Cc2ccccc2C1 166176268 QWRQTSOZOOHJFK-UHFFFAOYSA-N 444.510 4.336 0 1 IIAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1 208541599 SSQMGUDUAMUTDO-UHFFFAOYSA-N 445.441 4.406 0 1 IIAF C[C@H](C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1)c1ccc(Cl)cc1 220651440 WYXOVLBNEKKQAS-VPZKPWADSA-N 437.849 4.415 0 1 IIAF COc1cc2nc([C@@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2cc1Cl 586974456 DCUPPFJVEJHJQZ-INIZCTEOSA-N 426.698 4.053 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(C[C@@H](NC(C)=O)c3ccc(C)cc3)nc2c1 587207791 WARVGNMDCYRFPW-QGZVFWFLSA-N 444.329 4.230 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1[C@@H]1CCN(C(=O)OCc2ccccc2)C1 587580346 BZQFDSZGONDIIX-WSUBETFTSA-N 445.471 4.381 0 1 IIAF CC1=C[C@@]2(CC(=O)N1Cc1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582670 MWVCRDQRNOMFAV-BVAGGSTKSA-N 427.456 4.429 0 1 IIAF CC1=C[C@]2(CC(=O)N1Cc1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582671 MWVCRDQRNOMFAV-JYFHCDHNSA-N 427.456 4.429 0 1 IIAF CCOC(=O)[C@]1(c2ccc(F)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587725262 OGWXZKBCNXVPBC-GIGQVBGESA-N 428.248 4.207 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(I)o2)N1 587734258 RJUSAVMJNBMMHY-NXSYQRQQSA-N 436.062 4.409 0 1 IIAF COc1nc(N2CCCC2)ccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587765226 IUKOHXUBYPQWOX-YEJXKQKISA-N 434.353 4.390 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(CN2CCN3CCC[C@@H]3C2)cc1 587873047 ULOGWFRBMBEJRY-HSZRJFAPSA-N 448.542 4.056 0 1 IIAF Cc1cnc(-n2cccc2[C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)s1 962702058 KYYMJJMPJZGRNJ-GOEBONIOSA-N 425.407 4.088 0 1 IIAF Nc1sccc1[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713616 VBERYIHTVGBBMO-PXNSSMCTSA-N 436.430 4.379 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2ccc(OC(F)(F)F)c(Br)c2)N1 962891750 COBSAHSDSFXBJB-WFASDCNBSA-N 434.183 4.175 0 1 IIAF COc1cc(-c2ccc[nH]2)[nH]c1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174993 GOCPCSKGWIJAJC-RDJZCZTQSA-N 439.821 4.379 0 1 IIAF O=C1NC[C@H](C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)N1 1772584078 KIPAPGYYFITJDN-JYLQPTBZSA-N 439.475 4.146 0 1 IIAF CCC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4c(CCO)cccc34)n2)c(OC)cc1F 1911579937 OBEJJFJTFKBHKP-UHFFFAOYSA-N 449.486 4.400 0 1 IIAF CC1=C[C@H](CNCCN(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356846073 OJWRHFBUHGGZDU-ZDXQCDESSA-N 439.648 4.351 0 1 IIAF C[C@@]1(Cc2ccc(Cl)cc2)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 61926565 SGXJNPNMYOBLQB-QFIPXVFZSA-N 432.973 4.404 0 3 IIAF COc1cc2c(cc1OC)[C@@H](NC(=O)COc1ccccc1)[C@H](OCc1ccccc1)C2 61959109 VNUDRZDMTNUIFY-AOYPEHQESA-N 433.504 4.082 0 3 IIAF CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccccc2)C1=O 95571297 CEHYFUDGXXDJTQ-FQRUVTKNSA-N 440.584 4.205 0 3 IIAF COc1ccc(CCNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 3622000 VGQQHWAAYKSIAL-UHFFFAOYSA-N 430.460 4.019 0 1 IIAF CC(=O)Nc1cc2ncccc2cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C 28530860 MVIVWOSZVYNMQN-RUJXFNLJSA-N 446.526 4.078 0 1 IIAF COc1cc(-c2cnc(N)c3c(-c4cccc(CC(N)=O)c4)csc23)cc(OC)c1OC 28884565 WCYVOGJWWJYWQK-UHFFFAOYSA-N 449.532 4.266 0 1 IIAF COc1cc(C2=NO[C@H](c3nc4c(C)cc(Cl)cc4c(=O)o3)C2)cc(OC)c1OC 84704562 VVVOELLQGPRRDV-KRWDZBQOSA-N 430.844 4.041 0 1 IIAF Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccncc5)CCCCN4[C@H]3CO)cc2)c1 95875662 CTIVKHMDIGUBMH-KWXIBIRDSA-N 441.575 4.122 0 1 IIAF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(Br)cc2)nn1 103201253 WQXXCZPJODBOLM-UHFFFAOYSA-N 449.211 4.272 0 1 IIAF Cn1c(=O)ccc2c(NC(=O)N[C@H]3CCOc4cc(OC(F)(F)F)ccc43)cccc21 143646977 VEZBSXNYYUGJGL-INIZCTEOSA-N 433.386 4.082 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc2ccn(C)c2c1 261174849 UPSRVTNTDINXTD-FQEVSTJZSA-N 447.466 4.334 0 1 IIAF CC1=C(c2ccc3nc(-c4cc(O)cc(-c5ccc6c(c5)OCO6)c4)[nH]c3c2)NNC(=O)C1 586914395 GMOFBOLYPPNCOY-UHFFFAOYSA-N 440.459 4.087 0 1 IIAF Cc1ccnc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc12 587172283 FAHCAAJMZAZOBR-HNNXBMFYSA-N 446.530 4.040 0 1 IIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccccc4[nH]2)cn3C2CC2)C1 587173472 WTCKVOLYBKBCJV-OAHLLOKOSA-N 431.515 4.336 0 1 IIAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(C)c(Br)cc3[nH]2)cc1 587226249 XRLQWBYFVQTNPX-UHFFFAOYSA-N 431.290 4.132 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(O[C@H](C(=O)O)c4ccccc4)c1)[C@@H](C2)C3=O 587439977 MYDOIFCNEQGMAX-MUEKUWCCSA-N 446.455 4.397 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1ccccc1Br 587539489 IUFXMKXIBOBVEP-DYESRHJHSA-N 441.233 4.096 0 1 IIAF Cc1c(C(=O)C[C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587704672 JHUJNRJMEDIYJL-VVVCHXIZSA-N 448.258 4.195 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 587721408 PYOGUIDUHCFDMR-WNWIJWBNSA-N 445.210 4.217 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587740455 KDNKZCDWZAOZTO-JLCFBVMHSA-N 449.364 4.459 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2cccnc2)(c2cccnc2)N1 587773858 KLXXOEMSTNROKU-PEBXRYMYSA-N 440.316 4.429 0 1 IIAF COc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OC[C@@H]1CO1 587836287 ZPNWVNSAEURJTQ-QOKQMOMRSA-N 436.321 4.172 0 1 IIAF O=C(O)/C=C/C=C\c1nc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2[nH]1 587969055 PSCKZJKFXNMXNZ-BHYIOOLYSA-N 437.399 4.037 0 1 IIAF Nc1sccc1[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713613 VBERYIHTVGBBMO-FXAWDEMLSA-N 436.430 4.379 0 1 IIAF CCc1ccc([C@@]2(c3ccc(N)cc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)o1 962982990 XXABJCCLYWZHSF-VGOFRKELSA-N 432.854 4.247 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)NC21CCN(c2ccc(Br)cc2)CC1 963634612 KYGUOKCEQZLONN-HNNXBMFYSA-N 431.374 4.496 0 1 IIAF Cn1c(NCCc2ccc(-c3ncc(Cl)cn3)cc2)nc2cc(Cl)ccc2c1=O 1772571142 ASEAOQHLLWXLNA-UHFFFAOYSA-N 426.307 4.352 0 1 IIAF C[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@@H](C)N1 1772592469 SIPFNLUMBAVCLD-ZIAGYGMSSA-N 430.430 4.263 0 1 IIAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@H]2C 1857594457 VFCOQWDSMKTDCV-KGLIPLIRSA-N 444.626 4.185 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@H]2[C@@H]3CC[C@H](O)CC3=CC[C@]2(C)[C@]2(O)CC[C@@H](C(C)=O)[C@@]12C 2356314373 DWJXGFVABHFVJH-FZXMNSAFSA-N 430.585 4.118 0 1 IIAF CC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870683 WWRKNVHCWFHLFP-OAQYLSRUSA-N 445.548 4.389 0 3 IIAF CSCC[C@@H](c1nnnn1C1CCCCC1)N1CCN(C/C=C/c2ccccc2)CC1 72141140 OCGVGPTYTOMPEO-HDFUYHJRSA-N 440.661 4.304 0 3 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@H]2C(=O)NCCc2ccccc2F)cc1 770217 AEUGEJXZSUQTOH-GMAHTHKFSA-N 437.540 4.404 0 1 IIAF O=C1NN=C(c2ccc(Cl)cc2)C[C@H]1[C@H]1C(=O)N(c2ccccc2)N=C1c1ccccc1 5957200 GQTBFFAHMNPGTR-RBBKRZOGSA-N 442.906 4.248 0 1 IIAF Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3)cc2)c(COCc2ccccc2)n1 14970725 JBHLOEIRCPTUBB-UHFFFAOYSA-N 445.548 4.268 0 1 IIAF O=C(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)C1CCNCC1 29043182 RATIFLLEHWHFRY-UHFFFAOYSA-N 430.537 4.435 0 1 IIAF COc1cc(Nc2cc(-n3cc(C)c4c3CCCC4=O)ccc2C(N)=O)cc(OC)c1OC 36486136 MDIJBAINBMQUIN-UHFFFAOYSA-N 449.507 4.173 0 1 IIAF CC(=O)OC[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]3C(=CC[C@H]21)CO[C@H]3O 40575524 JEKWLYYGSPKXIZ-UPFWHWMBSA-N 446.628 4.461 0 1 IIAF COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(F)c(OC)c2)CCO3)C1 55133565 PUTLGMHOBWPHLD-OAQYLSRUSA-N 428.548 4.087 0 1 IIAF c1cncc(-c2cn3c(-c4cccnc4)cnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1 64539583 ZQSYIJKUXVZFBC-UHFFFAOYSA-N 449.518 4.434 0 1 IIAF COc1ccc(CNC(=O)c2sc3nc(OCc4ccccn4)cc(C)c3c2N)cc1 70454775 PGLVLPVLOHAQRR-UHFFFAOYSA-N 434.521 4.100 0 1 IIAF CCCCN1C[C@@H](COc2ccccc2)Oc2cc(Br)ccc2S1(=O)=O 72136471 QEDDYBIGSUUGHL-KRWDZBQOSA-N 440.359 4.080 0 1 IIAF COc1ccccc1N1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72186357 ZOOMOAJHSVDRKI-QFIPXVFZSA-N 428.458 4.416 0 1 IIAF CN1CCC(N2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)CC1 73221224 MWOMEWMABYLMHK-SANMLTNESA-N 432.543 4.005 0 1 IIAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)OCCOCCCC)co2)cc1 82072256 KVMMFLPNCWGWIZ-UHFFFAOYSA-N 446.544 4.390 0 1 IIAF O=C(CCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1 84713688 OCZGPPRWTUONED-UHFFFAOYSA-N 448.592 4.078 0 1 IIAF N=C(N)c1ccc2nc(-c3ccnc(-c4nc5ccc(C(=N)N)cc5s4)c3)sc2c1 84723370 WYCYRGISPLNCJH-UHFFFAOYSA-N 429.534 4.203 0 1 IIAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ncccn1)c1ccc(C(C)(C)C)cc1 95598329 VVIVTEPORLWPGP-NRFANRHFSA-N 445.567 4.472 0 1 IIAF CC1=C(CC(=O)OCCCCO)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 103225392 JFOKEFBORZZNRV-BKUYFWCQSA-N 444.524 4.263 0 1 IIAF Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1 103248917 RLCMOWQLTYBXCC-UHFFFAOYSA-N 440.308 4.272 0 1 IIAF CCc1ccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2ccccc2C)cc1 136424028 AMRZNHYLPHQZDY-UHFFFAOYSA-N 432.553 4.259 0 1 IIAF O=C(c1c(F)cccc1Cl)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1 144392304 FTDZFNUBIATCDP-UHFFFAOYSA-N 425.895 4.491 0 1 IIAF COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCN)c4)nc3c2)c1 204144360 ZLIXAXDZDFQVBX-UHFFFAOYSA-N 444.539 4.017 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(C(=O)NCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1 205160513 SAMNIQXKSSZGET-STLQEOKTSA-N 431.536 4.231 0 1 IIAF C[C@H]1Cn2c(nnc2-c2cscn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219175007 JPXFDKZBXVMECS-VIFPVBQESA-N 427.839 4.118 0 1 IIAF CN(C)S(=O)(=O)c1cccc2nc(CSCc3cccc(OC(F)(F)F)c3)[nH]c12 587121707 DVIIBNGGFRFPGJ-UHFFFAOYSA-N 445.488 4.145 0 1 IIAF CCC(=O)Nc1ccccc1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340537 WBIIHLYXKJFBFS-DHLKQENFSA-N 449.434 4.219 0 1 IIAF CCOC(=O)C[C@@]1(Cc2cc(F)c(Cl)nc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587384614 GEDPIAMCEPZZRJ-HXUWFJFHSA-N 441.286 4.318 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCS(=O)(=O)c1ccc(Cl)c(Cl)c1)O2 587410658 VCOCETTYELEJKX-IBGZPJMESA-N 428.337 4.472 0 1 IIAF COc1cc2c3c(c1)O[C@](/C=C(\C)N(C)C)(c1ccc(Oc4ncccn4)cc1)[C@@H](C2)C3=O 587426733 AXNNWWDFRQEEJO-WOSHZNRNSA-N 443.503 4.386 0 1 IIAF CCc1nccn1Cc1nc(-c2cccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)no1 587430953 LGGJCNSVJAHHHA-KOSHJBKYSA-N 442.475 4.041 0 1 IIAF C[C@@]1(CC(=O)NCc2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543586 CFNBPRFDYNFDDS-QPPBQGQZSA-N 437.879 4.472 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587581088 GAHAKVWOCGUNRC-NDIWIEOSSA-N 427.456 4.241 0 1 IIAF COC(=O)c1ccc([C@@]2(c3cc[nH]c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587590266 SBQCKJUUKBSGCI-GJZUVCINSA-N 441.439 4.412 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)ccc2OCC(=O)O)N1 587698995 QZHJOTZTXAWNBA-NIVTXAMTSA-N 428.685 4.329 0 1 IIAF CCn1ncc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587720388 NFVIOSALHXFYSW-DGIBIBHMSA-N 444.295 4.115 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/N(C)C)([C@@H](C)Oc2cccnc2)N1 587738739 CLMSRXDGZPJPDI-CTCWTAFLSA-N 434.353 4.256 0 1 IIAF CC(=O)[C@H](c1ccccc1C(=O)O)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587825971 IYNDFUJQZHBMES-GGBNCZTISA-N 434.305 4.409 0 1 IIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](Cc2cccc3ccccc23)(C(=O)O)N1 962713574 UXMLCLPSSIIYQK-DENIHFKCSA-N 447.384 4.119 0 1 IIAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)N4[C@@H](C)CC[C@H]4C)CC3)c2)c1 1772599322 OKAYITRXXSNSEA-BGYRXZFFSA-N 434.584 4.254 0 1 IIAF O=C(Nc1cccnc1)[C@H]1CN(c2ccccc2)CC(=O)N1c1ccc2ccsc2c1 1772604295 QDJYDJPZYRSAOC-OAQYLSRUSA-N 428.517 4.157 0 1 IIAF CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Cl)NC(=O)N1CCCC(=O)O 13125841 TZHOGHMWAKDAPE-NRFANRHFSA-N 442.899 4.289 0 3 IIAF CCCCn1nnnc1[C@H](CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 72136458 POZQYKSYLAVZGF-JFKODZOBSA-N 444.627 4.478 0 3 IIAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCc1ccccc1 13609673 SYEGOSYIBVBLEY-DEOSSOPVSA-N 443.522 4.067 0 1 IIAF CCCCN1C(=O)NC(=O)/C(=C2\C[C@@H](c3ccc(O)cc3)Sc3ccccc3N2)C1=O 20899136 QXDRPLBOSCRMIF-BWHWTHMTSA-N 437.521 4.174 0 1 IIAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N32)c1 26771783 KOBGQMNALPPRKQ-ZEQKJWHPSA-N 443.547 4.194 0 1 IIAF biogenic COC(=O)C[C@](O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)OC 27179412 IASUWKBJUAWUPU-IBGZPJMESA-N 437.385 4.297 0 1 IIAF CCc1nc2ccc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)cc2o1 36351701 PJPINZQDGHCYRP-UHFFFAOYSA-N 449.482 4.030 0 1 IIAF COc1cccc2c1O[C@H](c1ccc(OCCCN3CCC[C@@H]3C)cc1)[C@H](C)S2(=O)=O 43010083 FWYZZPBECMKUCM-BSRJHKFKSA-N 445.581 4.244 0 1 IIAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1cccc(F)c1 49034121 PPYIFDYCZNADPT-RDGATRHJSA-N 434.559 4.370 0 1 IIAF O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccccc2)n1 82068933 UFSGKSUYEHREOY-HXUWFJFHSA-N 431.517 4.061 0 1 IIAF COc1cc(-c2nc3n(n2)[C@H](c2ccncc2)C2=C(O)CCCC2=N3)cc(OC)c1OC 101891104 IQTTWPFUNXCUON-HXUWFJFHSA-N 433.468 4.037 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1 299873832 AJVSQUYWYCOXKR-WMTXJRDZSA-N 434.923 4.152 0 1 IIAF O=C(c1ccc(F)cc1)C1CCN([C@@H]2CC[C@H](OCc3ccc(F)cc3)C[C@H]2O)CC1 473099097 GDICXXFSABPGIP-RBZQAINGSA-N 429.507 4.358 0 1 IIAF O=S(=O)(Cc1ccccc1-c1nc2ccnc(Br)c2[nH]1)c1ccccc1 586922429 UXKHPQSNWNNROR-UHFFFAOYSA-N 428.311 4.361 0 1 IIAF CCOC(=O)Cc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586948048 DCSVDWRZIHWNKR-UHFFFAOYSA-N 449.532 4.445 0 1 IIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cccc(F)c2[nH]1 586978323 OIKBCRZTGAYACJ-NSHDSACASA-N 429.087 4.175 0 1 IIAF COc1cc(Br)cc(C=O)c1OCc1nc2c(Cl)c(Cl)cnc2[nH]1 586979759 KREAUJQARXSYGN-UHFFFAOYSA-N 431.073 4.427 0 1 IIAF O=C1C[C@@H](Cc2nc3cc(Br)cnc3[nH]2)c2c(Br)cccc2O1 587004309 SSQXOIMNNWXLFZ-MRVPVSSYSA-N 437.091 4.118 0 1 IIAF COc1cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1C 587169347 BVLPJCKJCRAWOT-NRFANRHFSA-N 425.485 4.087 0 1 IIAF COc1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(OC)nc1OC 587342140 ZBGXZWBSDUJVCQ-YKSBVNFPSA-N 439.439 4.226 0 1 IIAF COc1cc2c3c(c1)O[C@](C[C@H](C)C(=O)O)(c1cccc(Br)c1)[C@@H](C2)C3=O 587416834 GITQBAPAYVDEJN-SBOBAANCSA-N 431.282 4.211 0 1 IIAF C[C@@]1(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587534413 ZBQOFAWRQWKISP-DEOSSOPVSA-N 425.550 4.231 0 1 IIAF Cc1ccc(-c2nc3nc(O)nc(O)c3cc2[C@@H](C(=O)O)c2cn(C)c3ccccc23)cc1 587557633 LGOASTXZLZSCJZ-HXUWFJFHSA-N 440.459 4.120 0 1 IIAF Cc1cc(C)n(C[C@]2(c3cccc(N)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587579938 GBIIRHVBQGJFLD-JYFHCDHNSA-N 441.487 4.345 0 1 IIAF O=C(O)c1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587590963 TZBOSBPRZUJCHL-OFVILXPXSA-N 427.412 4.324 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587740453 KDNKZCDWZAOZTO-FPTDNZKUSA-N 449.364 4.459 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587770710 DOMWDNYHZMWBFE-VMGWABKMSA-N 425.342 4.276 0 1 IIAF COC(=O)COc1c(C)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C 587789397 BSBVPMQXKROEJA-XCLFUZPHSA-N 436.321 4.380 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2cccc(Cl)c2)(C2CCNCC2)N1 962961344 ROWUXACWSGAALI-LAUBAEHRSA-N 441.305 4.114 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccc(Cl)cc2)c2cccc(Br)c2CCN1C 963291010 ZZSXPCBHMWJWPL-HXUWFJFHSA-N 436.733 4.232 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21C[C@@H]2NCCc3cccc1c32 963915102 LABRLUKNFPNKBG-JTPXSGRQSA-N 448.563 4.466 0 1 IIAF S=c1oc(-c2ccc3c(c2)OCCO3)nn1CN1CCN(c2cccc(Cl)c2)CC1 1772601786 YBXWUYVPLGAALJ-UHFFFAOYSA-N 444.944 4.077 0 1 IIAF COc1ccc(-c2c(OCc3ccccc3)ccc3c(=O)nc(N4CCOCC4)oc23)cc1 1772602484 IGTRVYUYZIZEBS-UHFFFAOYSA-N 444.487 4.279 0 1 IIAF Cc1ncccc1C(=O)Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1 1772617535 DAVNHLVUNIGSDU-UHFFFAOYSA-N 434.584 4.303 0 1 IIAF CCOc1ccc2nnc(C(=O)N3C[C@H]4C[C@@H](c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1 1857571264 IFLISYPDFOMNGZ-PHZGNYQRSA-N 444.457 4.413 0 1 IIAF CC[C@H](O)[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@H](OC(C)=O)C=C[C@H]1C 2356386310 CUCKCWGKCPXBEA-JNSTVAHVSA-N 436.589 4.113 0 1 IIAF C[C@]1(C(=O)NCc2ccccc2Br)CCN1Cc1ccccc1OC(F)F 61908741 PBQRCVNKJPSLPH-HXUWFJFHSA-N 439.300 4.331 0 3 IIAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)cc1OC 776982 SWBRKFFVVSZTBI-IFXJQAMLSA-N 442.487 4.302 0 1 IIAF CCCc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1Br 1485405 IPXMBZCQSUMHQH-UHFFFAOYSA-N 438.141 4.261 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCOC 4153353 ICGPRISAFAOCAO-TZIWHRDSSA-N 434.895 4.122 0 1 IIAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206378 HKRUVSKVPFWTJR-BJZITVGISA-N 425.287 4.111 0 1 IIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4208396 XUYXOBNCLOSQNT-URVUXULASA-N 440.952 4.213 0 1 IIAF Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 8683221 KILRLDGJRMFIAY-OHJZQYHNSA-N 436.939 4.229 0 1 IIAF O=C([C@@H](c1ccccc1)C1CCCC1)N1Cc2ncn(Cc3ccccc3)c2C[C@H]1CO 13446937 NVFZUNWPVQAWLB-OZXSUGGESA-N 429.564 4.151 0 1 IIAF CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(Br)c2-c2ccccc2)nc1 13588367 MUHXUBYGXKPOLQ-UHFFFAOYSA-N 428.258 4.038 0 1 IIAF CN1CCN(c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)CC1 13611169 CHWGNVULYGZQTE-UHFFFAOYSA-N 431.492 4.181 0 1 IIAF CS(=O)(=O)n1cc(CCCCN2CCC3(CC2)OCc2ccccc23)c2ccccc21 26167343 QVUMPNIIIIUSAI-UHFFFAOYSA-N 438.593 4.293 0 1 IIAF COc1ccc(-c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)N=C2O 26654551 JEBVCVUBEGERDC-UHFFFAOYSA-N 435.524 4.230 0 1 IIAF CCOC(=O)/C=C1\CC(C)(C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29464209 CGVJXFIUZVKUIC-CPNJWEJPSA-N 445.523 4.129 0 1 IIAF CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)cc1 40914482 YFDZJHWAOXLHFX-FQVJYRSNSA-N 432.524 4.273 0 1 IIAF CN([C@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 40918534 AWFCEGJWYUTIKA-OAQYLSRUSA-N 429.925 4.323 0 1 IIAF CSCC[C@@H](Nc1nc(-c2ccc(Cl)cc2)cs1)C(=O)NC[C@H]1CCCO1 82194524 FCSMCCNFEINBIO-HZPDHXFCSA-N 426.007 4.292 0 1 IIAF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95577932 SXYCZGAPAXCYEA-OAQYLSRUSA-N 444.959 4.101 0 1 IIAF O=S(=O)(Nc1cc(CO)ccc1O)c1ccc(-c2ccc(Br)cc2)cc1 95585354 CEMHKZWQEYWEQT-UHFFFAOYSA-N 434.311 4.115 0 1 IIAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(Nc5ccc(F)cc5)[C@H](C2)N(CC2CC2)CC[C@]314 101333687 UYZGPRUKRASPQG-DQTXXJETSA-N 448.538 4.087 0 1 IIAF C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 118933489 XJZGNVBLVFOSKJ-QLZGDBAXSA-N 436.677 4.383 0 1 IIAF in-man COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@@H]1c1ccc2c(c1)OCO2 139811598 MTYQWOSRQIXXCE-DNQXCXABSA-N 432.476 4.244 0 1 IIAF O=C1Cc2cc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)OC5)n3)ccc2N1 145967758 GANRGEZORQIWQB-UHFFFAOYSA-N 442.353 4.196 0 1 IIAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCc2ccc(Cl)c(Cl)c2)nc1 199939600 CKOKQZNBEPNFAW-UHFFFAOYSA-N 440.356 4.152 0 1 IIAF O=C(N[C@@H]1CCC[C@H](Cn2cccn2)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 203702411 BLBWBWJABRFCML-FXAWDEMLSA-N 439.523 4.063 0 1 IIAF NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3cccc(O)c3)n2)CC1 299820151 FAVXQEOKHLZTFY-WGSAOQKQSA-N 431.540 4.165 0 1 IIAF COc1cc2ncn(Cc3ccc(OCc4ccccc4)c(OC)c3)c(=O)c2cc1OC 299821275 CDFXPYPZUVDBEF-UHFFFAOYSA-N 432.476 4.050 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(C)=O)cc2[nH]1 586935467 HYPGKQXWBXUTCR-SFHVURJKSA-N 431.583 4.155 0 1 IIAF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586982658 NULVWNGYRZUGBK-CQSZACIVSA-N 436.375 4.345 0 1 IIAF Brc1n[nH]c2ccc(-c3nc4ccc(I)cc4[nH]3)cc12 587008461 WGMLWUWVDPZFEI-UHFFFAOYSA-N 439.054 4.473 0 1 IIAF CCOC(=O)C1CCN(C(=O)Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)CC1 587097654 OZJAMQBIVOYVPB-UHFFFAOYSA-N 442.515 4.099 0 1 IIAF COc1cc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2cc1F 587157455 MENHMOLFEPLMBC-UHFFFAOYSA-N 435.228 4.447 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c2c1 587230350 SRXRXHUKFDJBEW-UHFFFAOYSA-N 435.553 4.268 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc(C(=O)O)cc1)(c1cc(OC)ccc1OC)[C@@H](C2)C3=O 587444820 VFICHRWHCKZXSP-RXFWQSSRSA-N 446.455 4.102 0 1 IIAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587542664 AVKCVYQKQNNOKV-GHNFSYLKSA-N 432.419 4.481 0 1 IIAF C[C@]1(CC(=O)NCc2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546078 IDUWQFBDJABVGC-XUZZJYLKSA-N 437.879 4.472 0 1 IIAF O=C(O)C1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587584354 XBUGVUCJWZQXKX-WIOPSUGQSA-N 445.471 4.396 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587594528 OKRZAVPYTJRJQB-NDIWIEOSSA-N 430.456 4.375 0 1 IIAF CCOc1ccccc1OCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656847 RPPBIRUPRNRDEI-UHFFFAOYSA-N 436.414 4.460 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)ccc2OCC(=O)O)N1 587692065 AQKLZYXRHDHSRC-YYSFKGJASA-N 428.685 4.329 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](C(=O)O)Oc3ccc(Cl)cc32)N1 587699613 RAVZZIJXPNBPPY-CVFAGQLSSA-N 440.696 4.255 0 1 IIAF CCn1cc(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587723741 XOKKIQSGPCICGC-XTZNXHDOSA-N 430.268 4.072 0 1 IIAF COC(=O)Cn1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587757499 ODJXDNFQFKAJNJ-GTJPDFRWSA-N 431.305 4.340 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)N(C(=O)OC(C)(C)C)C[C@H]2C)N1 587763005 WMUWLTUPAPUMIA-HTGLOVNISA-N 441.341 4.121 0 1 IIAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587810785 UPQZEIJPBZRKOO-ZNLKAECVSA-N 436.321 4.485 0 1 IIAF Cc1nc(Nc2ccc(F)c(Cl)c2)c2cc(NC(=O)CCN3CCOCC3)ccc2n1 653818648 OSCKGMVZXQKPMA-UHFFFAOYSA-N 443.910 4.135 0 1 IIAF COc1cc(OC)cc([C@]2(CCC(=O)O)NC3(CC3)Cc3ccc(Br)cc32)c1 961613798 HUSPXFMFVADVKM-QFIPXVFZSA-N 446.341 4.253 0 1 IIAF COc1ccc(Cl)c([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1F 963152449 VIMSRETXBJGKOB-ABAIWWIYSA-N 442.896 4.280 0 1 IIAF Cc1cc2c(cc1O)[C@H](c1c[nH]c3cccc(NC(=O)OC(C)(C)C)c13)N[C@H](C(=O)O)C2 963550140 KHRKEDORVCGHEY-GHTZIAJQSA-N 437.496 4.217 0 1 IIAF CC(=O)Oc1cccc([C@]2(c3ccc(C(F)(F)F)cc3)c3c(cnn3C)CCN2C)c1 963956094 UUDTXTFODOADOS-JOCHJYFZSA-N 429.442 4.144 0 1 IIAF Cc1c(Nc2ccc(S(C)(=O)=O)cc2)ncnc1OC1CCC2(CC1)COC(C)(C)C2 1857546207 UWOLKSMVLJGQTA-UHFFFAOYSA-N 445.585 4.439 0 1 IIAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356311022 BTIMOGDRGBOQII-HXGPQIOGSA-N 439.625 4.276 0 1 IIAF CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356806334 VRUIMLWPEVMXGZ-DCTDVNODSA-N 434.661 4.445 0 1 IIAF O=C(NC[C@H](O)CO)c1c(-c2ccccc2Cl)noc1-c1ccc(-c2ccccc2)cc1 774863 WACRKMXLLBSSPA-IBGZPJMESA-N 448.906 4.412 0 1 IIAF CC[C@@H](C)n1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O 2925099 KDXARNOSXKUQNY-LLVKDONJSA-N 432.958 4.383 0 1 IIAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4036638 VFKZKFCISUTDRJ-RSXGOPAZSA-N 443.547 4.430 0 1 IIAF c1ccc(CNCCCNC[C@H]2CCC[C@@H](CNCCCNCc3ccccc3)C2)cc1 6580042 DEVRBOSLSZJYLW-HNRBIFIRSA-N 436.688 4.332 0 1 IIAF Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NS(C)(=O)=O)C3)c1-c1ccc(F)cc1 13471236 OAOOUVFCVORAIE-NRFANRHFSA-N 438.524 4.070 0 1 IIAF CCN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O 13758607 RXCYMHUQTXMXGO-UHFFFAOYSA-N 444.938 4.149 0 1 IIAF CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1cc(N)ccc1O 28758988 PDOXJLINLNULDP-YNSYCDMWSA-N 433.556 4.440 0 1 IIAF COc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)c2ccc3ncccc3c2)cc1 29406912 HYGKWYCLJQKZAC-UHFFFAOYSA-N 434.473 4.263 0 1 IIAF CCOC(=O)[C@@H](c1ccccn1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73408407 JFBUDNJBFSBWNW-QFIPXVFZSA-N 433.895 4.188 0 1 IIAF CCN(C)c1ncc(C(=O)N(C)C2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143983 HFTIFCFCKNGDKK-UHFFFAOYSA-N 442.560 4.030 0 1 IIAF CCOc1ccc2cc(-c3nn(CC4CCN(CC)CC4)c4ncnc(N)c34)ccc2c1 84687177 LVLFINIOGMGQAX-UHFFFAOYSA-N 430.556 4.359 0 1 IIAF CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1C(F)(F)F 101420631 VHMMLRKSDVUUNG-VJEWJGBVSA-N 442.511 4.169 0 1 IIAF O=C(Cc1cc(F)c(O)c(F)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1 113489328 CSRRUYYNTUIVGK-UHFFFAOYSA-N 445.775 4.387 0 1 IIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(C)c3C)cc2[nH]1 138072411 QKZLLWHZAFUELS-RUZDIDTESA-N 442.475 4.212 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC2(C(F)(F)F)CCC2)cc1F 261160930 QUYXMONBUXYAKT-UHFFFAOYSA-N 435.439 4.037 0 1 IIAF COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4ncccc4c3)nn2)CC1 473097890 DFHPWPGRLKWZOX-UHFFFAOYSA-N 442.567 4.104 0 1 IIAF Cc1cc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2cc1Br 586955961 PMLJYGYRUPSHPU-UHFFFAOYSA-N 440.750 4.349 0 1 IIAF COc1cc(/C=C\c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc(Cl)c1OCC(C)C 587046324 GAZGUHIPIXKOIA-DAXSKMNVSA-N 435.933 4.078 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc2c1 587090936 BZIQZQDGKPIXHC-UHFFFAOYSA-N 430.180 4.115 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cccc(I)c2[nH]1 587233377 NLNYGERHTAGJIN-CMPLNLGQSA-N 427.286 4.328 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)s1)O2 587413136 MMVWIEOTKBHDPO-SFHVURJKSA-N 443.569 4.402 0 1 IIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517696 SGFCGUQCQYQVCZ-HOFKKMOUSA-N 433.548 4.355 0 1 IIAF COCCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587595167 JKDVOCLFYXRKHK-RCZVLFRGSA-N 436.460 4.303 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCN2CCOCC2)(c2ccccc2)N1 587774869 PRFRWNSQIIZMAE-KSFYIVLOSA-N 433.365 4.088 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804156 CKQMBJHKDIUHSZ-YEJXKQKISA-N 434.305 4.072 0 1 IIAF Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCCCC2)C(=O)CO4)c1 653742651 ILMWZZFUIORGEQ-UHFFFAOYSA-N 431.540 4.283 0 1 IIAF O=Cc1cc(Br)cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1 962713168 TVTBCZQREHXATP-CVEARBPZSA-N 446.194 4.108 0 1 IIAF O=C(NC[C@H](O)C(F)(F)F)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772646631 CBIXCODZECJHGO-HNNXBMFYSA-N 445.319 4.094 0 1 IIAF COc1ccc(C(F)(F)F)cc1NC[C@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C 1857564533 VFZGRGFVYHNCKD-MAUKXSAKSA-N 428.476 4.213 0 1 IIAF C[C@]1(O)CCN(Cc2ccncc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 2356288774 KTKRQMWGXVYSRY-ONTIZHBOSA-N 434.005 4.170 0 1 IIAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356317117 QJIWGCLGOHMODP-JBRSBNLGSA-N 449.595 4.138 0 1 IIAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@]1(O)[C@H]2C 2356321890 DAKLXEPWJRHWAC-PLKMVOEZSA-N 442.596 4.216 0 1 IIAF CN[C@@H](C)[C@@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C 2356535930 CKPYTJMQMXEYGC-YHFXXEGISA-N 430.677 4.115 0 1 IIAF CCCCC[C@@H](C[C@H](OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O 2356571433 RAUINVXOYGRIQZ-URXFXBBRSA-N 449.588 4.147 0 1 IIAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)c3ccncc3)C=C2C)cc1 2356872315 YRMKVCMHYHADLS-ARNLJNQMSA-N 449.595 4.381 0 1 IIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(Cc3ccccc3)cc21 26646700 VTFUYBNMSGPAQU-AHWVRZQESA-N 429.564 4.143 0 1 IIAF CCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 28003299 WVQDGTOQBZZIAO-BXKJMJEDSA-N 449.511 4.480 0 1 IIAF COc1ccc(CN2CCN([C@@H](c3ccccc3OC)[C@@H](O)c3ccccc3)CC2)cc1 39238996 LEMLVVIAHJNKGQ-SVBPBHIXSA-N 432.564 4.296 0 1 IIAF O=C(NC[C@@H]1CCCO1)c1cccc(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1 39267517 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COC(=O)[C@@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 145512320 JXIXEWCVQYHXBA-KDOFPFPSSA-N 438.505 4.293 0 1 IIAF Cn1cc(-c2cc(C(=O)NC[C@H]3CCCO3)ccc2Oc2ccccc2)c2cc[nH]c2c1=O 146686203 LSTNAANGGFHGSH-LJQANCHMSA-N 443.503 4.235 0 1 IIAF C[C@@H]1CCC[C@@H](C)N1CCCCN1C(=O)[C@H](c2cccc(C(=N)N)c2)Oc2ccccc21 169317551 BRWFSWSBQBVMOE-IECBHUPTSA-N 434.584 4.480 0 1 IIAF COc1ccc2cc3n(cc-2/c1=N/CCc1ccccn1)CCc1cc2c(cc1-3)OCO2 169725110 KDAZSEKFBFUCER-SGEDCAFJSA-N 425.488 4.092 0 1 IIAF Cc1cc(Oc2ncccc2I)ccc1-c1c(C)n[nH]c(=O)c1C 222058776 BEHRQFIFDLUGTM-UHFFFAOYSA-N 433.249 4.154 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(OC(F)(F)F)ccc12 587553081 DRFUZQMLUMOHQM-DYESRHJHSA-N 443.333 4.100 0 1 IIAF COc1ccc(CC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1OC 587657331 YLLNOUDPCOMJCG-UHFFFAOYSA-N 436.414 4.242 0 1 IIAF COc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F 587723980 CXCBWKQGBUSTAH-BIBXISHDSA-N 440.284 4.379 0 1 IIAF COc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC[C@H]1CO1 587834382 RCXLTVPMUZZXLZ-HUTJROTASA-N 436.321 4.172 0 1 IIAF CCn1ncc2c1[C@H](C)C[C@H](N=c1nc3c(-c4cc(F)c(F)c(F)c4C)cccn3[nH]1)C2 1857752349 TVOYUVMENVQSAF-DOMZBBRYSA-N 440.473 4.291 0 1 IIAF CCS(=O)(=O)c1ccc(CC(=O)Nc2ncc(C(=O)c3ccccc3Cl)s2)cc1 1857755741 HPBDWPGOKHBCJU-UHFFFAOYSA-N 448.953 4.002 0 1 IIAF C[C@H](CC(=O)O)[C@]1(C)CC=C2C(C(=O)O)=C(C[C@@]34CC[C@@H](O3)C(C)(C)C4)C[C@H](O)[C@@]21C 2356347616 JVZMODMXLQSGPI-PVRIDYNVSA-N 432.557 4.324 0 1 IIAF CC(C)Cn1c(O)cc(=O)nc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 102884819 VVHRRTDJBLYLRZ-UHFFFAOYSA-N 436.748 4.296 0 3 IIAF CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624763 DOMPIYLJQFTRGI-HVKOMRDASA-N 436.677 4.381 0 1 IIAF in-vitro COc1ccc(CN2[C@@H]3CN(C(=O)Nc4ccc(F)cc4)c4ccccc4[C@@H]3[C@@H]2CO)cc1 95894646 FQKXBUVFPMCKHZ-DSITVLBTSA-N 447.510 4.215 0 1 IIAF O=C1N(Cc2cccc3c2CCN3)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173164 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Cc1nc2nc(C(=O)NCc3cccs3)cn2c(-c2ccc(Cl)cc2Cl)c1CN 58583682 SGEZVWVVAANXJG-UHFFFAOYSA-N 446.363 4.462 0 1 IIAF CC1[C@@H]2CC[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)Nc4cccc5cccnc45)cc3)C(=O)[C@@H]21 73310916 XVBVGOZOAHTWCC-JSFOAYFISA-N 425.488 4.269 0 1 IIAF CCN(CC)CCCNc1nc(NCCCOC(C)C)c2cc(OC)c(OC)cc2n1 82129289 LWHVPGKCCCAFBF-UHFFFAOYSA-N 433.597 4.018 0 1 IIAF COC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C/C=C\I 253634047 NHXMCNVSIJECMD-LKZAXSFMSA-N 445.728 4.398 0 1 IIAF CN(C)CC(=O)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 253635994 STBXMYALNUEACD-RZDIXWSQSA-N 430.593 4.086 0 1 IIAF Cc1nc(C(=O)N2C[C@@H]3CN(c4cnc5ccccc5n4)[C@H]3C2)c(-c2ccccc2F)s1 261102366 GQWQSRXZJIQFPF-QRWLVFNGSA-N 445.523 4.162 0 1 IIAF CCOc1cc(/C=C\c2nc3c(S)nc(S)nc3[nH]2)cc(Br)c1OC 586973971 AJLNJDOXWAMMDX-PLNGDYQASA-N 439.360 4.271 0 1 IIAF O=C1C[C@@H](Cc2nc3cc(C(F)(F)F)cnc3[nH]2)c2c(Br)cccc2O1 587003541 LRMOXZITCXOXDO-MRVPVSSYSA-N 426.192 4.375 0 1 IIAF O=C1C[C@@H](Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c2c(Br)cccc2O1 587004304 SSPXZPAQGXDBJC-MRVPVSSYSA-N 437.196 4.282 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cnn(-c4ccc(Cl)cc4)c3C)[nH]c2c1 587075206 GSHYXKPCGBZIFO-UHFFFAOYSA-N 443.960 4.456 0 1 IIAF FC(F)(F)c1cc2nc(-c3ccccc3)cc(-c3nc4c(S)nc(S)nc4[nH]3)n2n1 587120718 UIDQCFYDHGYPPI-UHFFFAOYSA-N 445.455 4.326 0 1 IIAF COc1ccc(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c(I)c1 587180410 QFBYOODRNUWSKB-UHFFFAOYSA-N 434.212 4.168 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(CCc1ccc(I)cc1)[C@@H](C2)C3=O 587429449 VVQJLWOHGWZHOL-JXFKEZNVSA-N 434.273 4.439 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CC2=O 587481329 BLQMXJZZOCXXII-UAOJZALGSA-N 434.529 4.321 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN([C@@H](C(=O)O)c3ccccc3)CC2)N1 587770217 RHAOQSBUUUSFLL-JLTOFOAXSA-N 447.348 4.239 0 1 IIAF Cc1ccc2c(c1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(C(=O)O)=CN2C 587770631 DKTRSTZMNLOZLX-GTJPDFRWSA-N 431.305 4.093 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587841966 SPNBUSJOROSHGW-KRGWDZPISA-N 446.382 4.032 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(-c2ccc(C)cc2)[nH]n1 587869137 CHHRCMPLYFZCBB-UHFFFAOYSA-N 427.386 4.360 0 1 IIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2nc3ccccc3s2)(C(F)(F)F)N1 963228858 OKNNQFANSOHFEY-UZLBHIALSA-N 429.423 4.249 0 1 IIAF O=C(NCCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccn1 1857538627 MJXLALVYTPFVRH-VWLOTQADSA-N 448.998 4.262 0 1 IIAF CC(C)=CCCC(C)=CCCC(C)=CCO[C@@H]1OC[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@@H]1O 2356605863 UGQQSVKXYJBPSA-VLYJIQRVSA-N 436.589 4.378 0 1 IIAF COc1ccc([C@H](CC(=O)Nc2ncccc2C)N2Cc3ccccc3C2=O)cc1OC 8592273 FBZOBWFMYHAAPA-FQEVSTJZSA-N 431.492 4.133 0 3 IIAF CN(C)C(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 4211362 ZJXROZJLPKPLBI-DOTOQJQBSA-N 425.685 4.422 0 1 IIAF c1ccc(CCCCCCOc2ccc(-c3nnn(CCCCc4nnn[nH]4)n3)cc2)cc1 13452670 UMTDDLVVTTYZAZ-UHFFFAOYSA-N 446.559 4.058 0 1 IIAF Cc1cc(I)ccc1Nc1ncc2ccn(-c3ccccn3)c2n1 28572763 CFZUELBQEUDBNA-UHFFFAOYSA-N 427.249 4.472 0 1 IIAF COCCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 40565915 WWZXZHZROHSAAX-QGZVFWFLSA-N 434.380 4.318 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)NC2CCCC2)[C@H](CO)N3C)c1 95877892 ASVWVSKFDJLEOA-IEZKXTBUSA-N 435.568 4.188 0 1 IIAF CCC(=O)Nc1cc(CNc2c(C(=O)OC)c(C)nn2-c2ccccc2)cc(Cl)c1O 96914311 CEHXDBKTEQZJPX-UHFFFAOYSA-N 442.903 4.287 0 1 IIAF CC(C)CCNC(=O)[C@H](CCc1ccccc1)N/C=C1/C(=O)Nc2c(Cl)cccc21 102814188 DEIFIWLEBXYLNC-DQYQWZCESA-N 425.960 4.386 0 1 IIAF CCN(Cc1ccccc1)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(C)c1 103622984 JLXHHSPTFIYIHO-UHFFFAOYSA-N 446.580 4.107 0 1 IIAF CCOc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)ccc1O 103995581 APFSFWQFTYMYAQ-AOMKIAJQSA-N 427.497 4.321 0 1 IIAF COc1cc([C@@H]2/C(=C(\O)OC3CCCCC3)C(C)=Nc3ncnn32)cc(OC)c1OC 104060405 GVJBZWMVQIABOD-AZZGVMCLSA-N 428.489 4.118 0 1 IIAF O=C(NCCO)c1cccc(-c2cccc(OCCc3cccc(C(F)(F)F)c3)n2)c1 114926788 JAGGGUUOOPMDRG-UHFFFAOYSA-N 430.426 4.111 0 1 IIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1OC(=O)c1ccc(Br)cc1 169350239 WGLKNBMOFBKMEK-AXIIEQSXSA-N 449.341 4.033 0 1 IIAF CCCOC(=O)[C@@H]1[C@@H]2C(=O)C[C@H](c3ccc(OCC)cc32)[C@H]1C(=O)OCC[Si](C)(C)C 194862839 TXCRINULVTWJNQ-FVTFTPSCSA-N 446.616 4.306 0 1 IIAF Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3CN3CCOCC3)cc2F)cn1 224799275 FCAXUQUBARVPCM-UHFFFAOYSA-N 432.421 4.383 0 1 IIAF Cc1ccc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)nc1 225992149 QQXLBSFSBUGIAZ-LBPRGKRZSA-N 435.837 4.402 0 1 IIAF C[C@H]1CC[C@@]2(NC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255208769 FBBNBCYJERUAGT-XHLJXMHDSA-N 431.661 4.338 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1 299875292 CSMVIZPUYFHVDY-VBQSSXPPSA-N 447.553 4.338 0 1 IIAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cccc(I)c2[nH]1 586963389 MOGWQJUOPGBJDW-LLVKDONJSA-N 426.283 4.215 0 1 IIAF Fc1c(Br)ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12 587111303 DRECPMQYSBLUNP-UHFFFAOYSA-N 441.186 4.185 0 1 IIAF O=C1C[C@H](c2nc3c(Cl)c(Br)cnc3[nH]2)CN1Cc1ccc(F)cc1F 587149609 NTODWURIRIEPGB-VIFPVBQESA-N 441.663 4.168 0 1 IIAF O=C(O)c1ccc(NS(=O)(=O)c2ccc(-c3cc4c5c(cccc5n3)CC4)cc2)cc1 587216494 CIDYTINDSZBVRB-UHFFFAOYSA-N 430.485 4.499 0 1 IIAF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(OC(C)C)c(Br)cc3[nH]1)C2 587245908 AVHGQDGLGLHJNX-NRFANRHFSA-N 430.346 4.464 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2ccc(CC(=O)O)cc21 587490904 SRPITGMPILXLBM-HHHXNRCGSA-N 442.467 4.425 0 1 IIAF CCOC(=O)[C@H]1CN(Cc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517699 SGFCGUQCQYQVCZ-YIXXDRMTSA-N 433.548 4.355 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594741 IKCSRDBUZMCJKB-GJZUVCINSA-N 446.455 4.080 0 1 IIAF O=C(O)c1cccc2c(CCN3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)[nH]c12 587637766 ICZUCGRRWQOKEG-UHFFFAOYSA-N 444.510 4.432 0 1 IIAF CCOC(=O)C1CCN(C(C)(C)[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587769739 PNKSFRBPHFRMKG-YJYMSZOUSA-N 441.385 4.217 0 1 IIAF CCOC(=O)c1cc(Br)c2nc(-c3ccc([C@@H]4C[C@H]4C(=O)OC)cc3)[nH]c2c1 587784048 DEDKAIGUTQUGPM-LSDHHAIUSA-N 443.297 4.446 0 1 IIAF Cc1ccc2c(c1)[C@]1(CCCS2(=O)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844591 OLUXDPRBBHRCOX-RBZFPXEDSA-N 438.362 4.242 0 1 IIAF CC1=C[C@]2(c3cccc(F)c3CCN2[C@@H]2CCSC2)c2cccc(F)c2N1CC(=O)O 962697009 AYQKKTKBBOJKEF-GYCJOSAFSA-N 442.531 4.380 0 1 IIAF CCOC(=O)c1cccc([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963170544 BCBALABJHNFKIL-IAGOWNOFSA-N 427.806 4.224 0 1 IIAF Cc1ncc([C@H](CNC(=O)c2cccc(Cl)c2Cl)N2CCCC(F)(F)C2)cn1 1772640068 QMIDJYKMBZMHET-INIZCTEOSA-N 429.298 4.294 0 1 IIAF CC(C)(C)c1cc(CNC(=O)Cc2ccc3c(c2)OCO3)n(-c2cccc(Cl)c2)n1 1911581462 ZPNGFPGAQFVRIB-UHFFFAOYSA-N 425.916 4.411 0 1 IIAF COc1ccc(NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)cc1OC 61905013 INQXQXCLOKKNGJ-NRFANRHFSA-N 437.323 4.183 0 3 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCCOC 4153384 NIRICFZEORXTEA-PZJWPPBQSA-N 434.895 4.122 0 1 IIAF CC[C@H](C)[C@H](NC(=O)n1nnc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1 28116863 OWQMYCARXPIMJN-MBSDFSHPSA-N 441.535 4.310 0 1 IIAF O=S(=O)(c1cccc2ccccc12)n1ccc2c(N3CCNCC3)c(Cl)ccc21 28526393 ZGXQWBKTMYXZPG-UHFFFAOYSA-N 425.941 4.095 0 1 IIAF CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]1c1ccccc1OCc1ccccc1 66262142 PXDPKTWBVRXJGD-XMMPIXPASA-N 448.544 4.367 0 1 IIAF CC(=O)N1N=C(c2ccc3c(c2)OCCO3)O[C@@H]1c1ccc(OCc2ccccc2)cc1 73197663 MSQFXTHFFBPEGG-RUZDIDTESA-N 430.460 4.276 0 1 IIAF COc1ccc(Oc2nc(NC[C@@H]3CCCO3)nc(N(CC(C)C)CC(C)C)n2)cc1 82066960 JUYHSEQDUUTWNM-FQEVSTJZSA-N 429.565 4.382 0 1 IIAF CCC(CC)CNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](c1ccccc1)CN2 82209872 CXNMXSYMLVLRSJ-OAQYLSRUSA-N 436.531 4.060 0 1 IIAF COC[C@H](CCOC(=O)c1ccccc1)C[C@@H](O)[C@@]12CCC[C@H]3C[C@@](OC)(CC[C@@]31C)O2 101266381 AIYMXAOXYMWXLG-WBNATVHMSA-N 446.584 4.349 0 1 IIAF CCOc1cc(C(=O)O)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2 143079410 VJIKALBXXGJOOV-UHFFFAOYSA-N 441.491 4.483 0 1 IIAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2OC(F)(F)F)cc1 205621248 WRJLOQDESTVAEO-KPKJPENVSA-N 448.422 4.465 0 1 IIAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(Cl)nc(Cl)c2[nH]1 586980383 WTJKWRGUMCUIMK-UHFFFAOYSA-N 431.073 4.427 0 1 IIAF Fc1cnc(Br)c2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc12 587018700 LGKQTLPHLPFMOM-UHFFFAOYSA-N 447.289 4.345 0 1 IIAF O=C(O)CS(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(F)c1 587104524 YBDIEKVCCPOOEQ-UHFFFAOYSA-N 447.443 4.111 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587236032 VZGIZEOZJDSUTE-HZPDHXFCSA-N 438.532 4.173 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(COC3(CCN(C(=O)OC(C)(C)C)CC3)C1)CC2=O 587477961 YJFAHJKXOSRFBQ-DEOSSOPVSA-N 431.529 4.239 0 1 IIAF COC(=O)c1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1N1CCCC1 587596205 RIHHPYAGRYVLQJ-RDGATRHJSA-N 445.471 4.482 0 1 IIAF O=C(COc1ccc(Cl)cc1Br)n1ncc2ccc(Cl)cc2c1=O 587651509 VLWTZLGEGLCJBS-UHFFFAOYSA-N 428.069 4.185 0 1 IIAF Cc1c(C(=O)C[C@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587706237 PMDXYPSLBUCFDO-XLFHBGCDSA-N 448.258 4.195 0 1 IIAF CC[C@@]1(c2ccccc2OCC(=O)N(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587740258 JBMQLPQDANXKDJ-FPTDNZKUSA-N 449.364 4.243 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(Cc3ccccc3)C(=O)C23CC3)N1 587762330 SMIDLSABYQVVTP-FPTDNZKUSA-N 429.333 4.140 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587777191 ZPUJIZQYXVXWGC-YFBJXHJSSA-N 425.342 4.490 0 1 IIAF CC(C)S(=O)(=O)c1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587850087 OYCQVZJXVZOTAX-HXPMCKFVSA-N 426.351 4.394 0 1 IIAF CC[C@@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2n[nH]c(C(C)C)c2n1 653722046 QPROYVRFSAMXGU-SFHVURJKSA-N 431.544 4.333 0 1 IIAF Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(NCc3ccccn3)nc21 653790517 WZTMLVYVSXWHRD-UHFFFAOYSA-N 428.279 4.435 0 1 IIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCC4)CCC[C@@H]3[C@H]2[C@@H]1C 2356296989 PJGKACRZQGZYGB-OUNJQYEHSA-N 443.584 4.410 0 1 IIAF O=C(NCc1ccc(F)cc1)c1cc([C@H]2CCCCN2C(=O)c2ccc3c(c2)CCO3)on1 61905295 XGKPFQPQEXPDOE-OAQYLSRUSA-N 449.482 4.046 0 3 IIAF COc1ccc(Cl)cc1Cn1c(C)c(C(=O)N(C)Cc2ccc(F)cc2)sc1=O 61907488 SQKJHXHMUPYJMM-UHFFFAOYSA-N 434.920 4.340 0 3 IIAF CN1CCCN(C(=O)[C@@H]2CC23CCN(Cc2ccc(N(C)c4ccccc4)cc2)CC3)CC1 11913379 FNXCZOSXGTZKRR-SANMLTNESA-N 446.639 4.221 0 1 IIAF CN(Cc1ccccc1)C[C@@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 13794034 FEUQZNJJBAXHIW-QFIPXVFZSA-N 428.584 4.135 0 1 IIAF COc1ccccc1N1CCN(CCNCc2coc(-c3cc4ccccc4o3)n2)CC1 22033650 JCBILKVEETVNCO-UHFFFAOYSA-N 432.524 4.008 0 1 IIAF Cc1cc2c(cc1F)-c1c(c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)SC2 26673735 DADHJCHABCTJSK-UHFFFAOYSA-N 443.447 4.259 0 1 IIAF CCCC(=O)Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1 28963731 ORVONZJQZUKQIV-UHFFFAOYSA-N 432.503 4.398 0 1 IIAF O=c1c2c(Cl)cccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1F 34241074 WYJOTPRHMODJAI-UHFFFAOYSA-N 438.875 4.137 0 1 IIAF C[C@H]1CN(C(=O)c2csc(-c3ccccc3F)n2)CCN1C(=O)c1ccc2cc[nH]c2c1 49021640 ZKMQYKBYHFLJRB-HNNXBMFYSA-N 448.523 4.417 0 1 IIAF Cc1cc(OCCc2ccccc2-n2cnnn2)cc(C(=O)N(CC(C)C)CC(C)C)c1 66077610 RSLTUGKWBWSUNX-UHFFFAOYSA-N 435.572 4.346 0 1 IIAF CCN1C(NCc2cccc(Cl)c2)=N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@@H]1C 72139809 BMYMKIJAZVZDER-BULFRSBZSA-N 427.976 4.300 0 1 IIAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@]4(O)[C@@H](C[C@@H]5[C@H]4CC(=O)[C@H]4CC(=O)CC[C@@]45C)[C@@H]3CN2C1 72283128 QIIPLDGFOSWORQ-LSZGOCFISA-N 427.629 4.095 0 1 IIAF in-vitro CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)N3CCCCC3)co2)cc1 82073857 NAXAKCIYBSKTQA-UHFFFAOYSA-N 427.545 4.385 0 1 IIAF C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5CC(=O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 95827199 HIDAYMRWVVNXAO-DBNWZSCPSA-N 427.629 4.095 0 1 IIAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COc1ccccc1)C2 96172372 LOTNYJOVNDWLCA-SDNJBTIHSA-N 447.575 4.219 0 1 IIAF CC[C@@H](C)c1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1 101127909 QIFFSXAXKXBABE-CZUORRHYSA-N 439.512 4.103 0 1 IIAF Cc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)C[C@@H]3CCCN3C5)c(=O)c2)cn1 113109196 IJJGYIQENRFGNM-FQEVSTJZSA-N 440.547 4.132 0 1 IIAF Cc1nc(=O)[nH]c([C@@H](O)c2ccc(-c3ccc(Cl)cc3)o2)c1C(=O)OC1CCCC1 169719455 JCWUHCFVXCHKRT-FQEVSTJZSA-N 428.872 4.173 0 1 IIAF Cc1cccc2c1CN(C[C@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2 219739706 LGGKNRLZAALTHC-QHCPKHFHSA-N 427.548 4.347 0 1 IIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc4nc(O)[nH]c4cc3[nH]2)c1C 587166355 YDWTVFAJHBQXIO-UHFFFAOYSA-N 447.470 4.480 0 1 IIAF C[C@]1(c2ncncc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587321323 IVBXDWXOWAQTHF-XLIONFOSSA-N 429.245 4.358 0 1 IIAF C[C@]1(c2ccc(N3CCNCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345883 QLSYOKPAGZXOHV-AOYPEHQESA-N 432.495 4.215 0 1 IIAF COc1cc2c3c(c1)O[C@](CSc1nnc(S)s1)(c1ccccc1)[C@@H](C2)C3=O 587454069 URGFTRXPXFEPDK-VBKZILBWSA-N 428.560 4.271 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CS(C)(=O)=O)(c1cccc(C(F)(F)F)c1)CC2=O 587463890 DCGPOBJRAVGIPZ-FQEVSTJZSA-N 442.455 4.269 0 1 IIAF Cc1cccc2c1[nH]c1nc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)nnc12 587658396 OXVFJIUXRRWJON-UHFFFAOYSA-N 440.413 4.459 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(F)cccc2N2CCOCC2)N1 587723618 XZTKHMWMLQNGSD-YEJXKQKISA-N 437.328 4.362 0 1 IIAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@@H]4C[C@H]4c4ccccc4)c(F)c3)c2)cn1 1772582816 LCEMGBHPVLAXCQ-NZQKXSOJSA-N 427.483 4.156 0 1 IIAF O=C(NC[C@@]1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12 1857586818 YUUZNBBYSFHHNS-RNODOKPDSA-N 441.881 4.107 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 3958450 NYVRMMKNUGHYHK-KRWDZBQOSA-N 449.454 4.045 0 3 IIAF CCCCN1C(=O)[C@H](CC(=O)NCC2CCCCC2)CC(C(=O)N2CCCCCC2)=C1C 95602052 VYJISNCHRDBLIR-QFIPXVFZSA-N 445.648 4.398 0 3 IIAF COc1ccc(Cn2c(=O)c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)cc1 841055 LGCDNSAAMULKRW-UHFFFAOYSA-N 429.428 4.152 0 1 IIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncc(C(=O)O)s1 1537668 ACKLWEGKSRZTAP-UHFFFAOYSA-N 434.525 4.495 0 1 IIAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4055414 XFRLXQYMRBYBAW-ADYITMSISA-N 442.943 4.250 0 1 IIAF COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@@H]3NC(C)C)cc1 12531617 PXFREMDLZGMNSU-JPMIEVGJSA-N 430.633 4.426 0 1 IIAF biogenic COC[C@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)C(=O)OC 13479535 RDVZJTXYDWESCR-MRXNPFEDSA-N 440.414 4.301 0 1 IIAF O=C(CCCCCN1CCN(c2nc3ccccc3[nH]2)CC1)N[C@@H]1CCCc2ccccc21 13586539 XJDKGSGTCUENMS-HSZRJFAPSA-N 445.611 4.439 0 1 IIAF Clc1cc2nc(C3CCNCC3)n(Cc3ccc(Cn4cncn4)cc3)c2cc1Cl 26955099 QLSKPXCUWXWWLA-UHFFFAOYSA-N 441.366 4.498 0 1 IIAF COc1cc(OC)cc(C(=O)NC2CCN(Cc3ccc4cc(OC)ccc4c3)CC2)c1 38149889 MPEIFWARWDKDMY-UHFFFAOYSA-N 434.536 4.260 0 1 IIAF CN(C)CCN(C)c1cc(-c2cn[nH]c2)cc2sc([C@H]3COc4ccccc4C3)nc12 49032932 ZXWHNSCCOSNSOJ-GOSISDBHSA-N 433.581 4.403 0 1 IIAF C[C@@H](NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1)c1ccc(F)cc1 82209908 WYJJHCUSFWZXGP-WTNAPCKOSA-N 442.531 4.476 0 1 IIAF Cc1cc(C)nc(NC(=S)NC(=O)c2c(-c3ccc(Cl)cc3Cl)noc2C)n1 103184390 XSXUHMZMQVWXBY-UHFFFAOYSA-N 436.324 4.490 0 1 IIAF O=C(O)c1ccc2c(c1)nc(Nc1cccc(S(=O)(=O)NC3CC3)c1)c1ccsc12 167769004 HMKQDAGMLWOISR-UHFFFAOYSA-N 439.518 4.332 0 1 IIAF COCCCOc1cc(CN(C[C@@H]2CNC[C@H]2Cc2ccccc2)C(C)C)ccc1OC 206870084 VIWDMAIINMWKQU-RPBOFIJWSA-N 440.628 4.399 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cccc(C(C)=O)c1 261166943 SCECLQAKEVYYLR-NRFANRHFSA-N 432.476 4.214 0 1 IIAF CC[C@@H]1c2ccc(OC)c3c2[C@@]24CCN(C)[C@H]1[C@]21C=C[C@@](OC)([C@H](C(C)(C)O)C1)[C@@]4(C)O3 504507109 CQJSMSATJDJBEL-XCOVDXQBSA-N 439.596 4.028 0 1 IIAF biogenic O=C(c1cc(F)ccc1Br)c1c(CO)oc2cc(Br)cnc12 587275448 AERGILHCQSSVEO-UHFFFAOYSA-N 429.039 4.215 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(Cc3ccccc3)C[C@@H]1C(=O)OCC)CC2=O 587475475 MFFJLXKDBQBZHG-RLWLMLJZSA-N 437.536 4.134 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21 587480869 LFKUKVJFVTWCRT-ZEQKJWHPSA-N 446.455 4.319 0 1 IIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587496570 INWLTGCSDZGNOI-JOCHJYFZSA-N 426.310 4.473 0 1 IIAF Cc1noc(COc2cc3c(cc2[C@H]2CC(=O)c4ccc5c(c4O2)CCCC5)OCO3)n1 587524850 KLNCYOIQRHBTMO-HXUWFJFHSA-N 434.448 4.271 0 1 IIAF Cc1nn(-c2ccnc(Cl)n2)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555331 ZQVSMNFAGUIOSQ-WIYYLYMNSA-N 434.839 4.033 0 1 IIAF COC(=O)c1sccc1O[C@H](C)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613036 MNDSLPWDQOLCEP-GOYXPVIASA-N 440.473 4.428 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnn(-c2ccccc2F)c1C 587868453 NMLVQYYPTJBPGW-UHFFFAOYSA-N 445.376 4.294 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cccc(Br)n2)N1 962923780 GETALAMYDDKBEX-AZUAARDMSA-N 441.281 4.030 0 1 IIAF FC(F)(F)c1cccc2c1[C@@H](c1ccc(N3CCOCC3)s1)NCC21CCOCC1 962952378 HMAZKJPKVXQLKL-HXUWFJFHSA-N 438.515 4.344 0 1 IIAF CCC=CC(=O)O[C@H]1[C@H](OC(=O)C=CCC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356417046 OAJYUODHGWMGDC-PKTZIBPZSA-N 426.465 4.393 0 1 IIAF O=C(Cc1csc(-c2ccccn2)n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21 2356763448 JQUCAZIAYCHXDH-MWYJAUPDSA-N 434.609 4.169 0 1 IIAF O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 4035512 ZETDHMBTVUJVTF-KRWDZBQOSA-N 449.454 4.045 0 3 IIAF CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(OC)c(OC)c1 1649331 DEZUPVHMVVPZBH-UHFFFAOYSA-N 435.402 4.455 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCOc1ccccc1 4153936 ZQVBZLCATSQHCV-GMAHTHKFSA-N 436.533 4.434 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4310499 MQLGAUWIHBBUDK-JIOQYBSPSA-N 434.577 4.241 0 1 IIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(N)=O)co2)cc1 82069063 QHMZHSPRFOLRTM-OAQYLSRUSA-N 435.524 4.127 0 1 IIAF C[C@H](CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)C(=O)O 143340798 ASAOUGRGQBXCOT-DMZKTXOQSA-N 446.425 4.355 0 1 IIAF COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCC[C@H]3C)cc1)[C@@H](C)S2(=O)=O 169298146 FWYZZPBECMKUCM-PMAPCBKXSA-N 445.581 4.244 0 1 IIAF Cc1noc(C)c1-c1cc([C@](O)(c2ccccn2)c2ncccn2)c2nc(C3CC3)[nH]c2c1 219373945 LZZFSNNKQVNZEY-VWLOTQADSA-N 438.491 4.181 0 1 IIAF COc1c(C(=O)N2CC[C@@]2(C)C(=O)N(C)Cc2ccc(Cl)cc2)csc1Cl 299821748 LZWCFMJRFJMIGO-IBGZPJMESA-N 427.353 4.327 0 1 IIAF O=c1[nH]c2ncc3ccc(CNc4ccc5ncccc5c4)nc3c2n1Cc1ccccc1 299821889 LMRRTRWNHAWLJJ-UHFFFAOYSA-N 432.487 4.481 0 1 IIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OCO4)C[C@@H](C)O1 586968413 OAYPXLUVIDIUQP-ZIAGYGMSSA-N 449.536 4.141 0 1 IIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587002385 ZMELRVFTCPQMAC-HNNXBMFYSA-N 439.292 4.374 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccnc(Cl)c4[nH]3)ccc2s1 587035612 WLMLFEIKAHGJDI-UHFFFAOYSA-N 444.900 4.158 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1 587039082 BYSLRUSFDAYEPQ-SJORKVTESA-N 446.370 4.448 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3Cc4cc(F)ccc4O3)[nH]c2c1 587174752 SCKZKWOQHUWXJX-OAQYLSRUSA-N 439.468 4.188 0 1 IIAF CCS(=O)(=O)c1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Cl)c1Cl 587450794 UWDFMZSZPNSAPS-XCLFUZPHSA-N 441.332 4.458 0 1 IIAF C=CN1CC[C@@H]([C@@]2(c3cccc(N(C)C)c3)CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587474172 FGHVWUDTJDVIJK-RLWLMLJZSA-N 434.536 4.263 0 1 IIAF CC(C)OC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587598503 XXXZNQPTKIDTRC-RDGATRHJSA-N 434.444 4.426 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cc4c(cc3nc2O)OCO4)N1 587777305 GVJIQLUAEPACPS-HOGDKLEQSA-N 431.261 4.194 0 1 IIAF COc1ccc2c(c1)[C@](C)(C1=C3CO[C@@H](c4ccccc4)OC[C@H]3ON1)N(C(C)C)CC2 962095452 YTFVEMVGBSGFIL-LGPLSSKUSA-N 436.552 4.080 0 1 IIAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@H]1c2c(ccc(OC)c2OC)C[C@H](C)N1C 962629818 QAEFSGKHQQRRCD-NVVBAYIOSA-N 427.541 4.390 0 1 IIAF NCc1ccc(CO[C@@H]2C[C@]3(N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)C23CCC3)cc1 962760139 DDRVXBCFYJWKTF-YZUZCNPQSA-N 444.497 4.146 0 1 IIAF COc1ccccc1CN[C@H]1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1 1772580405 FQKUFNNTJRQGIK-IBGZPJMESA-N 431.561 4.162 0 1 IIAF O=C(c1nn(-c2ccccc2)c2c1C[C@H](NCc1ccc(F)cc1)CC2)N1CCCCC1 1857616172 NABHASRRFFIFHH-OAQYLSRUSA-N 432.543 4.285 0 1 IIAF Cc1ccc(C)c(N(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 12637148 PRCYJHLIYGBZRU-JOCHJYFZSA-N 449.580 4.387 0 3 IIAF COc1cc(OC)c2ccc(=O)oc2c1[C@@H](CCN1CCCC1)c1ccc(N(C)C)cc1 13659962 WVIBUSDBMIHQHI-FQEVSTJZSA-N 436.552 4.494 0 3 IIAF CCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 1903262 VWESXNFYLQAEJY-CMDGGOBGSA-N 441.285 4.194 0 1 IIAF COc1ccc2nc(N3CCC[C@@H](C(=O)NCCCN4[C@@H](C)CCC[C@@H]4C)C3)sc2c1 4757555 CXIIYQXCLMLOKP-GBESFXJTSA-N 444.645 4.291 0 1 IIAF CC1CCC(NC(=O)[C@]2(C)Cc3ccccc3C(=O)N2CCN2CCCCCC2)CC1 20387539 MXUDAAPVGKTKEU-UXNJHFGPSA-N 425.617 4.015 0 1 IIAF c1ccc([C@H](c2ccccn2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 26506057 NTZVFEGIQFJPHD-RUZDIDTESA-N 447.546 4.122 0 1 IIAF CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O 28569402 SSDRFTJAKXCHTF-CYBMUJFWSA-N 427.394 4.436 0 1 IIAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3cc(F)ccc13)C1CCC1)CO2 40943528 BAIWKWLUINJQMA-GOSISDBHSA-N 439.506 4.336 0 1 IIAF in-vitro CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCOCC2)c(Cl)c1 43074481 LKXNEUBTAXYPAG-UHFFFAOYSA-N 436.401 4.252 0 1 IIAF COC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1 73196394 LVURVEVFRJTVBU-OALUTQOASA-N 438.446 4.308 0 1 IIAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCC3CCCCC3)cs2)c1 82083878 LGISOZPXRMRIBH-HNNXBMFYSA-N 446.569 4.459 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2cccnc2)nc2c(NCCc3ccccc3F)ncnc21 82180722 JIFWDUZTXYBTJT-HXUWFJFHSA-N 445.546 4.166 0 1 IIAF Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(CC4CCOCC4)C[C@@H]23)cc1 95873386 UGMCLPCRZUUXHA-KCHLEUMXSA-N 434.624 4.313 0 1 IIAF COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1ccc(F)cc1 100745110 PSOJUYFGYMSZHW-BCDXTJNWSA-N 431.939 4.385 0 1 IIAF O=C(CC1CC1)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168411750 LOIZIRILYVYQTC-XSYGEPLQSA-N 429.358 4.132 0 1 IIAF CCn1c2c(c3ccccc31)C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 169360516 CMWRRNPRWLSKFN-GBQNYCKYSA-N 442.559 4.066 0 1 IIAF FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4c3CCC4)CC2)nc1 201143512 GYFPNEDYUMLPDL-UHFFFAOYSA-N 439.485 4.297 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12NC[C@H](C)C[C@H]2O 255198035 BEGKBLQBGOVHNM-UTIFRFMWSA-N 431.661 4.338 0 1 IIAF COc1cc2ccccc2c([C@@H]2CC(c3ccc4c(c3)OCCO4)=NN2C(N)=S)c1OC 261150982 OXADWCKAEDLENI-SFHVURJKSA-N 449.532 4.023 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(Cl)cnc3[nH]1)C(=O)OC2 586914729 AFAXLYKOQVLBER-WCIBSUBMSA-N 427.888 4.426 0 1 IIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587232439 XCCIWWYMMBPCDP-GHMZBOCLSA-N 448.283 4.381 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(S(C)(=O)=O)c1)(c1cc(F)ccc1F)O2 587381843 LZJGWUPQPPFQOJ-HSZRJFAPSA-N 443.471 4.168 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C[C@@H](c4ccc(O)cc4)Oc4cc(O)cc(OC)c41)[C@@H](C2)C3=O 587448699 LUUMTFPJJYFBIN-DOPYIHRPSA-N 446.455 4.282 0 1 IIAF CCOC(=O)c1c(-c2ccccc2I)[nH]c2c(C(=O)O)cccc12 587638391 OXTBRWZGIBQENE-UHFFFAOYSA-N 435.217 4.314 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587804690 FBWGGHDJWADMRJ-LRTDBIEQSA-N 434.305 4.072 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cc(C(F)(F)F)nc2ncnn12 587860655 BOHDLBOUXCPGLP-UHFFFAOYSA-N 428.296 4.023 0 1 IIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2ccc(OC(F)(F)F)cc2Br)N1 962920917 NCBKPTKVODVNPI-GJZGRUSLSA-N 434.183 4.175 0 1 IIAF CCc1nc([C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2ccccn12 962929944 VKMDGKLZGOEZCN-REWPJTCUSA-N 429.476 4.083 0 1 IIAF Cc1ccn2c([C@@]3(C)N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c(C)nc2c1 963188970 UVJBATLQGIFRJQ-XOBRGWDASA-N 437.849 4.486 0 1 IIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](C(=O)O)(c2ccc(Cl)s2)N1 963190008 NQHHMLLSVSFJFF-BMIGLBTASA-N 440.226 4.001 0 1 IIAF Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2cccnn2)cn1C(C)C 1772626510 KZLGINUYAPDUEU-UHFFFAOYSA-N 430.430 4.143 0 1 IIAF C/C=C/c1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)NCc1ccc(C(=O)O)cc1 1857556171 KIFOLGWAKJFARK-NSCUHMNNSA-N 444.413 4.007 0 1 IIAF Cc1ncn(CC(F)F)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(Cl)c2)C1 1911574566 FDPGQWXESCZDHF-WMLDXEAASA-N 438.906 4.380 0 1 IIAF COc1ccccc1-c1ccc2c(c1)COCC(=O)N2Cc1ccc(C(=O)N(C)C)cc1 205226484 SSOGTAQHIXVZOZ-UHFFFAOYSA-N 430.504 4.127 0 3 IIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4053521 UIJUDCIXBVRPOO-ARNLJNQMSA-N 430.504 4.027 0 1 IIAF C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O 13809509 LJEYLEOLOKYAQZ-HYYMDVBZSA-N 436.899 4.134 0 1 IIAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 15959967 XFLDUOFKQCVAGA-JOCHJYFZSA-N 442.471 4.366 0 1 IIAF biogenic CCS(=O)(=O)CCc1ccc(-c2nnc(-c3ccccc3C(F)(F)F)n2C)c(C)c1 29043347 NKJPMEAFQXGLCQ-UHFFFAOYSA-N 437.487 4.454 0 1 IIAF Cc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)c2ccccc(OCCN3CCOCC3)c1-2 64539907 CTTXJZSRPYTLCR-JCMHNJIXSA-N 432.495 4.443 0 1 IIAF COc1nc(NC[C@@H]2OCCc3ccccc32)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1 66103090 IPPGLWFBERIWET-NRFANRHFSA-N 433.508 4.240 0 1 IIAF C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1 68205466 BVUZOFDSUCGTDO-IAGOWNOFSA-N 431.471 4.027 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN1CCC[C@H]1C2 68249185 HAQVOPLGJCNGBR-FQEVSTJZSA-N 425.532 4.429 0 1 IIAF Cn1c(OCC(C)(C)C(=O)O)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1 73224118 ONAIAPRXRRJXAV-UHFFFAOYSA-N 444.491 4.377 0 1 IIAF COc1cc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2C[C@H]2CCCO2)ccc1O 82179100 NZRVNFXOGSCRKQ-LJQANCHMSA-N 445.523 4.307 0 1 IIAF CCOc1ccc2c(c1OCC)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2 95588244 XGMFNFXPDLTBFT-UHFFFAOYSA-N 432.524 4.397 0 1 IIAF Cc1ccccc1CN1CCC(N2C[C@H]3CC(n4c(=O)[nH]c5ccccc54)C[C@H]3C2)CC1 95596225 QRRQQYRPTIHQKL-RIKCKFAHSA-N 430.596 4.186 0 1 IIAF O=C(NCc1ccccc1)C1=C[C@@H](c2cccs2)C[C@@H](OCc2ccc(CO)cc2)O1 95785469 LZEUTTSZIVLRHU-QPPBQGQZSA-N 435.545 4.488 0 1 IIAF Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cccn2)cc1 96929265 HOWBQLKTQUEXHG-GBXCKJPGSA-N 429.568 4.496 0 1 IIAF CCCn1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ncc(Cc3ccccc3)cc21 102897270 KMLKSQSEXABFBS-UHFFFAOYSA-N 445.494 4.172 0 1 IIAF COc1cc2c(Nc3ccc(Cl)c(C)c3)ncnc2cc1OC[C@H]1CN(C)CCO1 114824265 QTMIYSYKAIPGKO-MRXNPFEDSA-N 428.920 4.053 0 1 IIAF CCN(CC)CCCNC(=O)c1cn(Cc2ccccc2)c2cc(Cl)ccc2c1=O 221261756 OAKXRCQXMYBIOC-UHFFFAOYSA-N 425.960 4.165 0 1 IIAF CC1(C)C[C@H]2C3=CC[C@H]4[C@@H](CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)[C@H]3C[C@H]3O[C@@H]1[C@@H](O)[C@@]23CO 255205297 DBRQHSVUABSBPC-LJPOSHJJSA-N 444.656 4.319 0 1 IIAF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@@]4(CO)[C@@H]3CC[C@@]21C 255281338 XPIRDPBGJFQGRI-IVTTYZFMSA-N 432.645 4.223 0 1 IIAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nc[nH]c(=N)c2O)cc1 474605012 FRBFFLDWVHPQRO-UHFFFAOYSA-N 432.933 4.013 0 1 IIAF Nc1nccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c12 586965904 VALCOYBACCGBIE-UHFFFAOYSA-N 437.916 4.386 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(Br)cc(C)c4[nH]3)cc12 587038048 POPHQVLLVXEWCU-JTQLQIEISA-N 432.347 4.381 0 1 IIAF C[C@]1(c2ccc(N3C(=O)C=CC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339927 GYCYIDXRVQXFAN-AOYPEHQESA-N 443.430 4.235 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1nnn(Cc3ccc(Br)cc3)c1C)O2 587372734 RCKOMLYSPLQRQG-NRFANRHFSA-N 441.329 4.169 0 1 IIAF Cc1nn(C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1Br 587539753 JECJFEWRFQFNKR-UWJYYQICSA-N 443.297 4.389 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ncccc3C)c(=O)c3ccccc23)c(O)c1 587665942 URQYDWJXAUACOH-UHFFFAOYSA-N 428.492 4.007 0 1 IIAF CCn1cc(Br)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587683555 NVPWEZMBWSUMFW-XXFAHNHDSA-N 431.147 4.365 0 1 IIAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n[nH]2)cc1 587870243 ZBXFOHVQDZNARH-UHFFFAOYSA-N 443.385 4.060 0 1 IIAF COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc(C(F)(F)F)c1 962633161 JJRDFQMDCXOMCX-CJNGLKHVSA-N 435.320 4.301 0 1 IIAF CC(=O)Oc1cccc([C@]2(c3ccc(C)cc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963032869 UBGXMJNGVJVGOX-PPHZAIPVSA-N 426.516 4.266 0 1 IIAF Cc1ccccc1CN1CCN(c2ncc(C(=O)NCc3cccc(Cl)c3)s2)C1=O 205208503 BCETUHFFZDPCSY-UHFFFAOYSA-N 440.956 4.477 0 3 IIAF O=C1C[C@H]2CCN(S(=O)(=O)Cc3ccccc3)[C@H]3CCC[C@@H]([C@@H]1Cc1ccccc1)[C@@H]32 211061459 GZAGEBHGVQRLLN-VEGWMBEDSA-N 437.605 4.455 0 3 IIAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCCC1=O 4214280 IPPDWXHONURRBR-BJKOFHAPSA-N 443.588 4.228 0 1 IIAF COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4297000 GMAOSMRMWBPKHG-MJGOQNOKSA-N 425.287 4.377 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCN(CC)CC 4310605 BOQYWHCASMPPRA-GOTSBHOMSA-N 433.593 4.176 0 1 IIAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N(C)C)c2)c1F 13473988 WBQTWIMCPJDTPA-UHFFFAOYSA-N 426.423 4.239 0 1 IIAF COc1cc(C2=NN(C(C)=O)[C@H](c3cc(Cl)cc(Cl)c3)O2)cc(OC)c1OC 40567306 FABLMPOPHPKICN-IBGZPJMESA-N 425.268 4.258 0 1 IIAF Cc1cc(I)ccc1Nc1c(-c2nnc(N)o2)ccc(F)c1F 42888324 CFBVQEZLISVQOX-UHFFFAOYSA-N 428.180 4.254 0 1 IIAF O=C1NCc2cc(Cl)c(OCCCN3CCN(c4cccc5ccccc45)CC3)cc21 64539556 CNFSPPDVZAYHDT-UHFFFAOYSA-N 435.955 4.328 0 1 IIAF CC(C)N1CCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72181242 DRWUWKNCGVEWML-HXUWFJFHSA-N 448.571 4.047 0 1 IIAF CC(C)[C@@H]1Cn2c(c(NCc3ccccc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206074 QQVWSXJGPHYOOF-QHCPKHFHSA-N 440.547 4.274 0 1 IIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cccc(F)c2)[C@@H](CO)N3)cc1 95878228 BMCPIBMZEJJZMY-GPUOULLFSA-N 432.495 4.491 0 1 IIAF O=S(=O)(c1ccccc1F)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(/C=C/c2ccccc2)cc1 100114317 MWWKTKOMSBZCHE-KAFLOITNSA-N 434.536 4.125 0 1 IIAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C1=O 100824889 NRYVVKQFWADNAT-IRLDBZIGSA-N 448.563 4.088 0 1 IIAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)CC1 101505853 HEXCASWJNLTLBO-UWUNEBHHSA-N 427.420 4.336 0 1 IIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CNCCCO1 114821738 ZPDJVHLHIVCBBN-CQSZACIVSA-N 449.338 4.446 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)F)cc1 146121297 XTAXSFTVXAPAMT-HNAYVOBHSA-N 445.510 4.462 0 1 IIAF CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)no1 201309670 SBFPCZNJFKYNLE-UHFFFAOYSA-N 432.484 4.235 0 1 IIAF COc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)ccc12 215514193 KDAGAYPCEDXKET-UHFFFAOYSA-N 432.914 4.216 0 1 IIAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 586950435 WCGCGEMGBHNPJN-UHFFFAOYSA-N 448.264 4.307 0 1 IIAF Cn1nc(-c2nc3cc(C(=O)O)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130790 RFRVRLSDCAPSRT-UHFFFAOYSA-N 435.390 4.478 0 1 IIAF C[C@]1(c2ncc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587323495 KRADMBYYURIJGI-XLIONFOSSA-N 429.245 4.358 0 1 IIAF CCN1N=C(C(=O)O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587342029 YKCWPTNGOQIFJJ-BWKNWUBXSA-N 446.434 4.066 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](CSc1ncccc1C(=O)O)(c1ccc(F)cc1)O2 587384934 PWNOAFLEVQAGRL-QHCPKHFHSA-N 438.480 4.463 0 1 IIAF CCc1nccn1Cc1nc(-c2cccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)no1 587391976 VGUYRDWBNNXPGR-FQEVSTJZSA-N 429.480 4.141 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1ccc(-n4cccn4)c(Br)c1)[C@@H](C2)C3=O 587413773 QCUUNEQFJCTDLZ-YCRPNKLZSA-N 425.282 4.306 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c1)[C@@H](C2)C3=O 587435058 CYRGUFRYIRDVCH-AHCFMSJYSA-N 431.488 4.038 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OC(F)(F)C(=O)O)cc1 587553482 FJHGJDUCFODHTC-PXNSSMCTSA-N 428.343 4.151 0 1 IIAF CCOC(=O)Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1NC(=O)OC(C)(C)C 587623613 YFMABFTWNGFDJR-UHFFFAOYSA-N 437.294 4.259 0 1 IIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2nc(-c3ccccc3)[nH]c2Cl)N1 962642785 RENNRXYUIPTTID-DOMZBBRYSA-N 437.805 4.317 0 1 IIAF CC(C)c1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962922311 PUKRMIXEMLVMDJ-LLHPUKMZSA-N 425.500 4.293 0 1 IIAF CCn1c2c(c3cc(C(=O)O)ccc31)CCC[C@@]21N[C@@H](C)Cc2c(OC)ccc(OC)c21 963604744 FHROGJAMDHLUTF-HAWMADMCSA-N 434.536 4.491 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cccc(CC(=O)O)c1 963853737 HRNQCACZSWCDDG-XXBNENTESA-N 439.508 4.348 0 1 IIAF O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1 1772579329 MMWYWQMWYXGQMO-UHFFFAOYSA-N 426.480 4.172 0 1 IIAF C[C@@H](Cc1ccccc1)N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C2CC2)[nH]1 1857766220 VUQFMBNQHKOABY-LSDHHAIUSA-N 442.489 4.050 0 1 IIAF CCOC(=O)c1c[nH]c2ccc(-c3ccnc(C)c3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 1911581985 URBOHURHEBMYOV-KESTWPANSA-N 447.583 4.131 0 1 IIAF COCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(Br)ccc1OC 2480285 XSWVCCHBXRRYEF-UHFFFAOYSA-N 449.276 4.295 0 1 IIAF CC[C@H](C)NC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 3670589 LWOUEEYYBOPJHR-LHSJRXKWSA-N 446.345 4.178 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)C=C(C)C 13459320 MUBXKIDUHCCWJE-ZGTAAAPDSA-N 426.465 4.393 0 1 IIAF O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)C1=C[C@H](F)C[C@@H](N2CCOCC2)C1 33295973 YQJVDUKATDECHF-ICSRJNTNSA-N 445.922 4.012 0 1 IIAF in-vivo O=C(c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)N1CCN(c2ncccn2)CC1 34806230 VEBHUNRIWMOSAA-UHFFFAOYSA-N 428.414 4.005 0 1 IIAF O=S(=O)(c1ccccc1)N(CCN(Cc1c[nH]cn1)c1ccccc1)Cc1ccccc1 36478441 KNDMJIIXUMWMMG-UHFFFAOYSA-N 446.576 4.307 0 1 IIAF COc1ccc2c(c1)S(=O)(=O)N=C(N1CCC[C@H]1c1ccc(Cl)c(Cl)c1)N2C 45229145 XKEXNRKKHNXROD-INIZCTEOSA-N 440.352 4.334 0 1 IIAF O=C1OC2(CCC(C(=O)Nc3ncc(-c4cccc(CF)c4)cn3)CC2)c2cccnc21 45314980 PQJKFEKUVFVRBF-UHFFFAOYSA-N 432.455 4.203 0 1 IIAF COC[C@H](C)Oc1cc(Oc2cccc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71333965 IHKHATFYPMKUPF-AWEZNQCLSA-N 440.427 4.377 0 1 IIAF O=C(c1ccc(Cl)cc1)N1CCC(N[C@@H](c2cnccn2)c2ccc(F)cc2F)CC1 72101912 VIJLJEQPCTYPFY-JOCHJYFZSA-N 442.897 4.392 0 1 IIAF CC1(C)C[C@@]2(CCCN(C3CCN(C(=O)c4csc5ccccc45)CC3)C2)C(=O)O1 73137813 DZKYSNWZKZCHOU-XMMPIXPASA-N 426.582 4.314 0 1 IIAF Cc1cc([C@@](C)(O)c2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 100618837 SXPJOIPRMAEQFI-ODKGLIOUSA-N 428.536 4.171 0 1 IIAF COc1ccc(/C=C/C(=O)Nc2ccccc2N)cc1OCC(=O)Nc1ccccc1F 169337137 WSSDXTSKCOTQDS-ACCUITESSA-N 435.455 4.086 0 1 IIAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccc(F)c1)CC2 169361512 QLYGIDCUEOROKH-JQYIIUTOSA-N 440.534 4.091 0 1 IIAF COCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695482 WQYCSZMNJHLTPM-PKTZIBPZSA-N 447.487 4.428 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(N3CC[C@H](c4ccccc4)C3)nccc2c1 215505395 FSYPFLPUIKJRHJ-SFHVURJKSA-N 436.562 4.486 0 1 IIAF COc1cc2ccccc2c([C@H]2CC(c3ccc4c(c3)OCCO4)=NN2C(N)=S)c1OC 261150981 OXADWCKAEDLENI-GOSISDBHSA-N 449.532 4.023 0 1 IIAF COc1cc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2cc1Cl 586942718 HLSKWRYJNWPCTM-UHFFFAOYSA-N 434.732 4.053 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(OC)cc3C(F)(F)F)[nH]c2c1 587098010 OGWNLLZCNVTJFJ-UHFFFAOYSA-N 427.448 4.336 0 1 IIAF COC1CCC2(CC1)NC(=O)[C@@H](c1cc(C)ccc1C)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587401016 PKFXUDOPBAGQOS-JKUOKBPOSA-N 448.563 4.139 0 1 IIAF COc1cc(O)cc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C(c1ccc(O)cc1)=CO2 587406555 CJMMPMFKOAPJOO-RUZDIDTESA-N 431.444 4.291 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)NCc3ccco3)cc1)CC2=O 587470004 KIHIWRYEBVINEC-QHCPKHFHSA-N 435.476 4.339 0 1 IIAF C[C@]1(c2cc(CN3CCOCC3)cs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615080 VZSVYOKQMGWKSU-ZJSXRUAMSA-N 437.517 4.163 0 1 IIAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)Br)c(C(=O)c3ccccc3)c2c1 587649718 SKACTYZIBKXPLS-UHFFFAOYSA-N 428.254 4.247 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@H]2NC(=O)OCc2ccccc2)N1 587742049 JDYFDYHNFIOBDC-WHIIXXIBSA-N 433.321 4.407 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587745167 VNUBRWHUTGHDEJ-QKVFXAPYSA-N 448.336 4.325 0 1 IIAF COc1nc(N2CCCC2)ccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587764947 HPHOSVXPLZMSNX-LRTDBIEQSA-N 434.353 4.390 0 1 IIAF CCOc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587802737 UNCJTHOTJJRODZ-JEOXALJRSA-N 438.293 4.074 0 1 IIAF CCOC(=O)[C@H]1CC[C@]2(CN1C(=O)OC(C)(C)C)c1cc(OC)ccc1CCN2C(C)C 962093854 UFDZNAKAXNPZFM-BWKNWUBXSA-N 446.588 4.120 0 1 IIAF C[C@H](Oc1ccccc1O)[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963164931 AQHLNYXGVSEUNO-PYFOHURJSA-N 429.822 4.346 0 1 IIAF Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CCN(CC(F)(F)F)C3)cn1 1772632082 ZYRJLEBRYYKEIM-HWKANZROSA-N 441.457 4.054 0 1 IIAF Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@H]5CC[C@@H]4C[C@H](O)C5)cn3)n2)s1 1772651844 OEASAIXFTZKTEW-ZSHCYNCHSA-N 441.582 4.150 0 1 IIAF O=c1c2c([nH]c3ccccc13)[C@@H](c1ccc(Br)s1)N(c1ncccn1)C2 1857754848 IDSGILLMBKJMHE-QGZVFWFLSA-N 425.311 4.252 0 1 IIAF COC(=O)CCC(=O)OC[C@]1(C)CCC[C@@]2(C)c3ccc(C(C)(C)O)cc3C(=O)C[C@@H]12 2356720143 ROSMMYVAOHMAGZ-OPXMRZJTSA-N 430.541 4.061 0 1 IIAF C[C@@H]1CC[C@]2(OC1)O[C@]1(O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@@H]1[C@H]2C 2356731386 MUZWXBZUKVATLJ-GSFINIOASA-N 444.612 4.213 0 1 IIAF C[C@@]12C(=O)N(Cc3ccc(Cl)cc3Cl)CC(=O)N1CCc1c2[nH]c2ccc(F)cc12 2112159 YFSYPRARVOJRHT-JOCHJYFZSA-N 446.309 4.256 0 1 IIAF biogenic COc1ccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2cccc(F)c2)CC3)cc1 3956310 DVCGNAVDQOVGCR-UHFFFAOYSA-N 425.504 4.385 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055057 XFBQSWPQPQYWHH-OACQNMCBSA-N 438.330 4.291 0 1 IIAF CCOc1ccc(CCNC(=O)[C@@H](CC)n2sc3ccccc3c2=O)cc1OCC 9289798 DROMHXNCOHHVBD-GOSISDBHSA-N 428.554 4.170 0 1 IIAF CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccco3)[C@H](CC)C2)c1 25430042 INNAVFUQLNGFMZ-MSOLQXFVSA-N 441.528 4.043 0 1 IIAF biogenic CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1N1N=CC=CN1Cc1ccccc1 27861442 GCHYFMVNYYJRBS-QFIPXVFZSA-N 431.540 4.103 0 1 IIAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)nc2N1 35971574 PNRXQZLTVQCRMF-UHFFFAOYSA-N 448.542 4.240 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 36188650 KLQBVBRFLXOVTB-JGIJHMCGSA-N 443.632 4.255 0 1 IIAF CN(CCc1ccccc1)c1ncc(-c2cccc(CNCC[C@H]3CCCN3C)c2)cn1 45229040 YHSDVFHRWCKOOT-AREMUKBSSA-N 429.612 4.396 0 1 IIAF Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(CF)n3)n2)oc1C 45254340 FXDZZEKPDZMINU-UHFFFAOYSA-N 443.548 4.292 0 1 IIAF COCCNc1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2ccccc2F)n1 82217020 XTZMZFKPGFTWDH-UHFFFAOYSA-N 448.420 4.290 0 1 IIAF C=Cc1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 84690987 FSWKLTGBLZQIMW-UHFFFAOYSA-N 435.427 4.167 0 1 IIAF COc1cc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)ccc1O 96929019 PJEWLJDHRASLMY-JCMHNJIXSA-N 448.496 4.313 0 1 IIAF COc1ccc(CCC(=O)c2c(O)c3c(c4c2O[C@@H](C(C)(C)O)C4)OC(C)(C)C=C3)cc1 103233414 ICFJHRYTUSANOL-HXUWFJFHSA-N 438.520 4.475 0 1 IIAF O=C(O)CCNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114712586 HXLPDQZUDYVRNB-UHFFFAOYSA-N 426.561 4.033 0 1 IIAF COc1ccnc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4cccc(Cl)c4)C[C@H]3C2)n1 116823175 XIMJBEIRWFTLGH-ROUUACIJSA-N 434.927 4.014 0 1 IIAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1cnccn1)c1ccc(C(C)(C)C)cc1 139565854 HSTDAKUBWZGUEP-JOCHJYFZSA-N 445.567 4.472 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C(F)(F)F 169697256 ZPNCBCHKBMWQEH-WOVMCDHWSA-N 426.479 4.222 0 1 IIAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)C4CC(F)C4)cc3)C2)ccn1 169709412 GDGHKQVEMDWPSN-AFIMQMJHSA-N 441.547 4.452 0 1 IIAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4cnco4)cc3)C2)ccn1 169709418 SVQPOPGGYGCDLL-LAUBAEHRSA-N 436.512 4.006 0 1 IIAF COc1c(F)cccc1C(=O)N1[C@H]2CC[C@H]1[C@H](COc1ccc(Br)cn1)C2 226037632 HMNUCRNMECNDCA-JDFRZJQESA-N 435.293 4.064 0 1 IIAF Nc1ncnc2c1N=C(c1ccc3c(c1)OCO3)C[C@@H](c1sc(Cl)nc1Cl)N2 299861025 HMBWLPANVPZXOT-VIFPVBQESA-N 435.296 4.229 0 1 IIAF CN=c1nc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(O)c[nH]1 474609364 QFDRLGQAXOIUHN-UHFFFAOYSA-N 446.960 4.065 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3cc(OC)c(OC)cc3[nH]2)[C@H]1c1ccccc1Cl 587062623 HNYBITJRLRSORP-OYHNWAKOSA-N 443.931 4.327 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3C(=O)n3ccnc32)[C@@H]1c1ccc(F)cc1 587340149 SFYWMAVQRQWQLS-PXDATVDWSA-N 426.403 4.032 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(Cl)c(I)c1O)[C@@H](C2)C3=O 587429349 UJUDIURQFIQLKV-BTDLBPIBSA-N 442.636 4.148 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CC1(CCNCC1)Oc1ccccc12 587591691 DHQUYTGNSAYHCD-NVQXNPDNSA-N 429.472 4.154 0 1 IIAF COc1ccc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)c(OC)c1 587623384 RSSGIALQFVRCAT-UHFFFAOYSA-N 429.274 4.385 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc(F)c(F)c2)(C(=O)O)N1 587724485 IMJCUGKXMVGTNK-KCEQNVMASA-N 426.232 4.394 0 1 IIAF CC(=CC(=O)O)CCC1=C(C)C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H](OC(=O)CC(C)C)[C@@]2(C)CO 2356615287 CQTKWQDEZZEHSS-CSTDLZQWSA-N 436.589 4.251 0 1 IIAF CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 4435673 SLYGAXINEPKSRV-UHFFFAOYSA-N 438.471 4.220 0 3 IIAF O=C(NCc1ccccc1Br)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1 767051 KWVLGTBDJVMVDI-AZUAARDMSA-N 425.282 4.450 0 1 IIAF Cc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCC(=O)O)nn32)cc1 8584778 PPSKPCACNUHZKY-GOSISDBHSA-N 437.887 4.099 0 1 IIAF CC[C@H](COC)N(C)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794787 ITXJKAINERXQNZ-OAHLLOKOSA-N 447.381 4.266 0 1 IIAF Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)COC(C)C)CC3)sc1CCO2 26489056 YCHJJXIZNGGVAX-UHFFFAOYSA-N 429.586 4.129 0 1 IIAF CC(C)NC(=O)c1ccc2c(Nc3ccc(Cl)cc3)nc(N3CCOCC3)nc2c1 26733508 ARCOMIDVSXCMLF-UHFFFAOYSA-N 425.920 4.002 0 1 IIAF COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@H]2O)cc1 27744001 LVUOVZMYEDGNTJ-RBUKOAKNSA-N 441.380 4.105 0 1 IIAF Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cc(F)c(Cl)cc2Cl)n1N 40860427 WPYXZRBDXHLHCB-UHFFFAOYSA-N 440.331 4.452 0 1 IIAF Cc1cc(C(=O)N2CCCC2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O 40893988 UXMBOWUHUXOPJF-IBGZPJMESA-N 428.916 4.273 0 1 IIAF CCOc1c2c(c(OCC)c3cc(F)ccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O 43172286 LVJSAFQHRMNIGL-UHFFFAOYSA-N 437.423 4.204 0 1 IIAF CN(C)[C@H]1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccccc2)C1 60325611 BPDIPISJQZBBJL-HNNXBMFYSA-N 433.371 4.060 0 1 IIAF CCC(CC)CNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@H](c1ccccc1)CN2 82209869 CXNMXSYMLVLRSJ-NRFANRHFSA-N 436.531 4.060 0 1 IIAF COc1ccc2ncc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2c1 95582237 NEAXSGQKIMMBMG-UHFFFAOYSA-N 432.524 4.072 0 1 IIAF O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c(NO)cc(C(F)(F)F)cc12 98208095 XXSIMQFFRSHXQZ-UHFFFAOYSA-N 442.507 4.179 0 1 IIAF in-vitro CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C1=CCN(C(=O)OC(C)(C)C)C=C1 100050621 GWVJVIHWJZBOKK-ZMESVYRVSA-N 432.517 4.411 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCCNCC4)CC3)cc12 114724051 KWWIPKBVKLHGCM-KDURUIRLSA-N 443.661 4.248 0 1 IIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4cncnc4)cc3)oc2c1 168841441 JEQMAWHXHNSQRG-INIZCTEOSA-N 427.464 4.114 0 1 IIAF O=C(N[C@H]1CCC[C@H](Cn2cccn2)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 203702395 BLBWBWJABRFCML-PXNSSMCTSA-N 439.523 4.063 0 1 IIAF CC(=O)Nc1ccc(C(=O)Nc2sc(Nc3cccc4ccccc34)nc2C(N)=O)cc1 207250447 QAVVLQUXVAZUDJ-UHFFFAOYSA-N 445.504 4.350 0 1 IIAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3Cl)CC2)CC1 261120616 JLOYRWNVJPTEPM-SAABIXHNSA-N 427.420 4.336 0 1 IIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@@H](C)n2ccnc2)[C@H]1c1ccccc1 299811617 KURCIUMHMKXRML-TXQMCKRASA-N 447.535 4.326 0 1 IIAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(Cl)cc(Br)c3[nH]2)cc1 586941172 PYJRXSAURDMWET-SREVYHEPSA-N 440.750 4.378 0 1 IIAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc(F)cc(Br)c3[nH]2)c1)N1CCC1 586956128 VTUZYCNRHGPUDJ-UHFFFAOYSA-N 444.713 4.179 0 1 IIAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cccc(I)c2[nH]1 587111701 AKNXONMMUFFDFC-LBPRGKRZSA-N 431.199 4.429 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(F)c(OC)c(F)c3)[nH]c2c1 587134303 LVRRDULJGRMEKA-UHFFFAOYSA-N 445.447 4.326 0 1 IIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587183819 IVGMLABGBHNOHO-JTQLQIEISA-N 433.080 4.112 0 1 IIAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Cl)c1O[C@@H](C)C(=O)O 587422523 QDUPKNGEABRODT-RLNQDPLASA-N 432.856 4.088 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](C(=O)O)Oc2ccc(Br)cc21 587457711 BLCZJLGVXBLXQK-RXVVDRJESA-N 447.281 4.204 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCNc1nc(Br)ccc12 587544882 LEEJEUNZRRKBGO-LAUBAEHRSA-N 439.265 4.222 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(Cc3ccccc3)C(=O)C23CC3)N1 587761278 OZHOSTUZTBMNNX-PEBXRYMYSA-N 429.333 4.140 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587809909 RTQALKNYYILFKZ-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccn(COc2ccccc2)n1 587863285 XFTQRJYIVULAQR-UHFFFAOYSA-N 442.397 4.499 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)n1nc(C(F)(F)F)cc1C 587868563 OGVZIYZOSPWTQX-JTQLQIEISA-N 447.339 4.398 0 1 IIAF Cc1ccccc1[C@@]1(c2ccc(Cl)nc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963227101 MGNUQRPGGUNATM-RCZVLFRGSA-N 429.907 4.482 0 1 IIAF C[C@H](NC(=O)[C@@H](C)O)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772650127 VXVROJLTKICIPX-SRGWNRLKSA-N 426.532 4.060 0 1 IIAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)[C@H](C)C1 1857551054 QXEOEUJHFADTJH-OAHLLOKOSA-N 429.948 4.460 0 1 IIAF CCCn1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1 1857556418 UEWLLTPQKUNFNQ-GOTSBHOMSA-N 448.542 4.346 0 1 IIAF C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCN(Cc3ccccc3)C2=O)cc1 12355201 BYBNOEUBQBNKNC-KRWDZBQOSA-N 429.524 4.472 0 1 IIAF COc1cc2c(cc1-c1coc3c4c(c(OC)c(OC)c3c1=O)OC(C)(C)C=C4)OCO2 13407228 URZMTISBMITCOL-UHFFFAOYSA-N 438.432 4.399 0 1 IIAF biogenic COc1ccccc1C(=O)NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1 13608786 BHCGEYUCUMFGQX-SNAWJCMRSA-N 434.367 4.110 0 1 IIAF CN1C(=O)[C@H](NC(=O)Nc2ccc3ccccc3n2)N=C(c2ccccc2)c2ccccc21 13733041 JLPAWQQFBRNSBM-DEOSSOPVSA-N 435.487 4.196 0 1 IIAF O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)NCc1ccccc1 15673477 FXUYNVASCPKHIY-SFTDATJTSA-N 435.593 4.442 0 1 IIAF biogenic C[C@H](NC1=NC(=O)[C@](C)(c2ccc(C(=O)N3CCCC3)cc2)S1)c1ccc(F)cc1 40846805 BUZILYNNMFZUEV-WNSKOXEYSA-N 425.529 4.257 0 1 IIAF COc1cccc(Nc2c(C(N)=O)cnc3ccc(-c4ccc([S@](C)=O)cc4)cc23)c1 45186863 KUTJSXALNHHPCB-WJOKGBTCSA-N 431.517 4.490 0 1 IIAF COc1ccc(Nc2nccc(N3CC[C@H](NC(=O)Nc4cc(C)ccc4C)C3)n2)cc1 45227928 ZHDOXPCPCJOCJS-IBGZPJMESA-N 432.528 4.246 0 1 IIAF Cc1ncoc1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72184842 HFVFRWSFYVPKGR-HXUWFJFHSA-N 444.457 4.381 0 1 IIAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82187924 DTDJFMBIWXSSPF-INIZCTEOSA-N 448.958 4.498 0 1 IIAF [C-]#[N+]c1ccc2ccn(S(=O)(=O)c3cc(OC)c4c(c3)c3c(n4C)C[C@@H]4CC[C@H]3N4)c2c1 96175374 MEXDRXJRUIRVSR-QFBILLFUSA-N 446.532 4.279 0 1 IIAF CN(C)S(=O)(=O)N(CCC(F)(F)F)c1sc2ccccc2c1Br 115230303 OUTXQGRUGHWIEE-UHFFFAOYSA-N 431.299 4.229 0 1 IIAF C[C@H]1[C@H](C)CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccccc5)c4)cc3n21 117690402 LZCWQKSZGMFDDP-SJORKVTESA-N 427.508 4.079 0 1 IIAF O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167184333 HPOROAZTRQVNIO-UHFFFAOYSA-N 442.563 4.482 0 1 IIAF CCC(C)(C)NC(=O)c1coc([C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169366865 SKCVVIVPLRIUJX-RYTRXMBJSA-N 440.540 4.114 0 1 IIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(C)c3F)cc2[nH]1 225419251 OHDKCPVURSKVMK-XMMPIXPASA-N 446.438 4.043 0 1 IIAF O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3ccccc3o2)CC1 230562342 DTOVFHWKBCVZPD-LJQANCHMSA-N 431.511 4.238 0 1 IIAF O=C(c1nc2sc3cc(Cl)ccc3n2c1Cl)N1CCN(C2CCCC2)C(=O)C1 299852297 PZSMZVHMWJJMBG-UHFFFAOYSA-N 437.352 4.083 0 1 IIAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc5[nH]c(O)nc5cc4[nH]3)cc2)c1C 586948565 KHZAIMLKAOIQDQ-UHFFFAOYSA-N 433.493 4.229 0 1 IIAF COc1ccc(CNC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587331834 CAHZYVVFSZSNMQ-AOYPEHQESA-N 449.478 4.364 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2cc(Cl)ccc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587377198 VEWYFCQXVVBWJZ-NRFANRHFSA-N 436.291 4.267 0 1 IIAF COc1cc2c3c(c1)O[C@@](/C=C(\C)N(C)C)(c1ccc(Oc4ncccn4)cc1)[C@@H](C2)C3=O 587426728 AXNNWWDFRQEEJO-VUEHMDMQSA-N 443.503 4.386 0 1 IIAF CN(C)/C=C\[C@]1([C@H]2CN(Cc3ccccc3)CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587513872 LMZREEYIFQUKMJ-NWDQJWRISA-N 446.591 4.246 0 1 IIAF COC(=O)C[C@]1(Cc2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557886 PPLYPLGDZIPDQH-QPPBQGQZSA-N 440.398 4.177 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3ccncc3F)c(=O)c3ccccc23)cc1OCC 587671164 KWHGYDUFQNFOBP-UHFFFAOYSA-N 433.439 4.084 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812556 ZQXXKAZRBASION-PEBXRYMYSA-N 448.332 4.381 0 1 IIAF CCCCN(C)C(=O)c1ccc(Nc2nc([C@@H](N)COCc3ccccc3)cs2)nc1 61898769 DYJZPJCQMKXZEW-IBGZPJMESA-N 439.585 4.370 0 3 IIAF CC(C)(C)n1nnnc1[C@H](c1ccccc1)N1CCN(c2c(Cl)cncc2Cl)CC1 95601645 SNMMHISJMYSFIZ-SFHVURJKSA-N 446.386 4.042 0 3 IIAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1cccc(O)c1 27559732 DFBGQGLHDQXMIG-FBQMUFCQSA-N 438.612 4.471 0 1 IIAF CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3cccnc3)cc2)c1 28822777 CLVPIRKSQDLCNR-UHFFFAOYSA-N 440.503 4.258 0 1 IIAF Fc1ccc(-c2nc3n(c2-c2ccnc(NC4CCC4)n2)[C@H](Cn2ccnc2)CC3)cc1 28966662 PSMXUCRLVJTKLX-IBGZPJMESA-N 429.503 4.495 0 1 IIAF COc1cc(/C=c2\c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc(OC)c1OC 31900013 IZKBGCJSOKHDCX-KGENOOAVSA-N 425.508 4.158 0 1 IIAF CC(C)(Oc1ccccc1O)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242595 KIDJMYVMUSQSMP-QSUIMUHQSA-N 427.497 4.486 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@H](Oc1ccc(C(=O)CCCN3CCCCC3)cc1)C2 40860317 AEGALWVHTUOTTL-RUZDIDTESA-N 437.536 4.339 0 1 IIAF COc1cccc(Nc2c(C(N)=O)cnc3ccc(-c4ccc([S@@](C)=O)cc4)cc23)c1 45186866 KUTJSXALNHHPCB-HKBQPEDESA-N 431.517 4.490 0 1 IIAF CCCCc1ccc([C@H]2C[C@@H]3CC[C@@H](N3)[C@H]2C(=O)OC)cc1I 73198107 XULNFQZLJQACOK-IDCNUPLLSA-N 427.326 4.031 0 1 IIAF Cn1nc(-c2ccc(Cl)cn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 96167409 UQUKFWCPLUNVHQ-UHFFFAOYSA-N 446.902 4.194 0 1 IIAF O=c1c(Cc2ccc(Cc3c(O)oc4ccccc4c3=O)cc2)c(O)oc2ccccc12 100788482 YROLLGZXFBOPPZ-UHFFFAOYSA-N 426.424 4.492 0 1 IIAF COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4cccc(Cl)c4)c(=O)c23)n1 103296347 QDLWZPVIQGXYAK-UHFFFAOYSA-N 438.871 4.006 0 1 IIAF CC[S@](=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 118745093 RNZDXPPOCVLROA-WJOKGBTCSA-N 430.533 4.083 0 1 IIAF O=C1C=CC(=O)N1c1cccc(CCN2CC[C@]34CCCC[C@H]3[C@H]2Cc2ccc(O)cc24)c1 169346333 DUFJEMGFDHVOAG-KSCKTEMCSA-N 442.559 4.123 0 1 IIAF Cc1ccc([C@@H]2[C@@H](C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccco2)o1 169687343 PIBNBNPRXDEIOI-ZWKOTPCHSA-N 442.265 4.095 0 1 IIAF O=C1CCc2cc3nc(/C=C\c4cc(Br)c5c(c4)OCCO5)[nH]c3cc2N1 587002126 UGCVDZDAYKDPGD-IWQZZHSRSA-N 426.270 4.152 0 1 IIAF N[C@H](Cc1nc2c(F)cnc(Br)c2[nH]1)c1ccc(Br)cc1F 587143935 FUSZWCXWFORYBN-SNVBAGLBSA-N 432.066 4.004 0 1 IIAF O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587167651 PNFHJJNNRRHMQL-JTQLQIEISA-N 428.777 4.485 0 1 IIAF Clc1cc(Br)cc2nc(-c3nccnc3I)[nH]c12 587186748 RPSVGFQGEJYDCB-UHFFFAOYSA-N 435.450 4.040 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(O)c(Cl)c1Br)[C@@H](C2)C3=O 587414077 ROCCWSYPNAQFEC-YPMLDQLKSA-N 425.662 4.314 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](C(=O)O)Oc2ccc(Br)cc21 587457710 BLCZJLGVXBLXQK-NQIIRXRSSA-N 447.281 4.204 0 1 IIAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC[C@@H]1CO1 587617029 ODVJDPALBLGAJV-HKFAVZMWSA-N 434.444 4.055 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(Cc3ccccc3)C(=O)C23CC3)N1 587762333 SMIDLSABYQVVTP-RCDICMHDSA-N 429.333 4.140 0 1 IIAF COc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O[C@@H](C)C(=O)O 587789270 BYEXCCVPUDVNJO-FHGNATFXSA-N 438.293 4.072 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809916 RTQALKNYYILFKZ-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1nc(C(F)(F)F)cc1C 587861267 PSOXRYJHVWVIDC-UHFFFAOYSA-N 432.324 4.442 0 1 IIAF Cc1ncc(-n2c(O)cc(-c3ccc(Br)cc3)c2O)nc1Br 587939183 AZQBFPBQWVXRLR-UHFFFAOYSA-N 425.080 4.179 0 1 IIAF CC(=O)c1ccc2c(c1)[C@]1(CCCc3oc(C)nc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962618766 FLLPADIFGUJHPE-UUOWRZLLSA-N 440.496 4.012 0 1 IIAF COC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@]12NCCc1cc(-c3ccccc3)ccc12 962666477 JYSCJXBWJDSQLZ-XTEPFMGCSA-N 426.560 4.390 0 1 IIAF COC(=O)c1sc2ncc([C@@]3(C)N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2c1C 962727669 ADLWKDHJACPBQI-IIBYNOLFSA-N 448.466 4.301 0 1 IIAF Cc1ccccc1C(=O)NCc1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1 1857613372 VDYTVMHVNGZWDG-UHFFFAOYSA-N 428.941 4.057 0 1 IIAF COc1ccc([C@H](CC(=O)Nc2ccc(C)cn2)N2Cc3ccccc3C2=O)cc1OC 8592279 RMUULXHVYNHZBF-FQEVSTJZSA-N 431.492 4.133 0 1 IIAF CN(C)CCN(C)CCCN1C(=O)CS[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 22939068 XUQZQMSJCQZBRO-HSZRJFAPSA-N 449.705 4.445 0 1 IIAF COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2cccc(C#N)c2)c1=O 25429268 VVUDSIKJLUJRSD-QUCCMNQESA-N 440.503 4.047 0 1 IIAF biogenic N[C@@H](CC(=O)N1CCN(Cc2ccccc2)C[C@H]1Cc1ccccc1)Cc1ccccc1F 28387918 SFUWVVFNMJUYKP-CLJLJLNGSA-N 445.582 4.041 0 1 IIAF COc1ccc(COC[C@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)cc1 28528819 BKLYUVKUMMLBIJ-LJQANCHMSA-N 445.498 4.441 0 1 IIAF CCC[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)Nc1ncc(C(CC)CC)s1 28827423 BGPGKMPFTDJIJH-WMZOPIPTSA-N 439.528 4.282 0 1 IIAF O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1 40845256 NPRDYVFWWBTECJ-UHFFFAOYSA-N 428.370 4.244 0 1 IIAF COc1cc(-c2nc(CN3CCN(c4ccc(C)c(C)c4)CC3)co2)cc(OC)c1OC 72180283 IKOIQMBWICOSEI-UHFFFAOYSA-N 437.540 4.306 0 1 IIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(C4=CCCCC4)cc3[C@@H]21 95599180 OISKMIDGBWGEMM-RVSNTGDXSA-N 442.556 4.321 0 1 IIAF Cc1ccc([C@@H]2C[C@@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C/I)N3C)cc1 100866193 JYVUVBBGJVSAKX-GDKRHLHDSA-N 425.310 4.053 0 1 IIAF O=C(c1ccccc1-n1cccc1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@H]2C1 116821804 NEQSWLJKOUNMBW-FGZHOGPDSA-N 435.531 4.143 0 1 IIAF Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2Cc2ccncc2)cc(-n2nc(C)nc2C)n1 142975676 HGJPXXVBLRBVKN-WOJBJXKFSA-N 436.523 4.047 0 1 IIAF COc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=Nc2nc(-n3c(O)ccc3O)nn21 169686862 YAAATHTZTONCHB-KRWDZBQOSA-N 435.871 4.256 0 1 IIAF NC1CCN(c2ccc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)nn2)CC1 169706759 MPUULNLPAQHDGK-UHFFFAOYSA-N 428.544 4.161 0 1 IIAF COc1ccc(COC(=O)C2=C(Cc3cccs3)NC(=O)N[C@@H]2c2ccccc2)cc1 205385823 UWEYUFPUWZXACY-JOCHJYFZSA-N 434.517 4.351 0 1 IIAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC/C=C/I)[C@@H](c1ccc(Cl)cc1)C2 253862563 FKTFVZQHVASJNO-WZRRTGKSSA-N 445.728 4.398 0 1 IIAF C[C@H]1CCC([C@@H](C)[C@@H]2[C@H](O)C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]23C)=NC1 255201165 BWSCLSWTOMDYAV-QHTVXLFVSA-N 429.645 4.375 0 1 IIAF CN(CC1CCOCC1)c1cncc(-c2cc(N[C@H]3CC[C@H](CO)CC3)ncc2Cl)n1 261191066 ZEFIOWZUNWKPRA-IYARVYRRSA-N 445.995 4.018 0 1 IIAF O=C(Nc1ccc(Cc2nc3cccc(C(=O)O)c3[nH]2)cc1)c1ccc(Br)o1 587008883 ZLSDXSSESWNWII-UHFFFAOYSA-N 440.253 4.460 0 1 IIAF CCc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606792 DTNVGYNMBGUUPB-SQJMNOBHSA-N 430.412 4.173 0 1 IIAF COC(=O)C[C@]1(Cc2ccc(F)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587723751 CCPWNALTTJISCM-GIPWTMENSA-N 442.275 4.402 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(/C=C\C(=O)O)=COc1ccc(F)cc12 587734038 QCEWJTFMKLVOKP-MKKFEVSVSA-N 448.263 4.422 0 1 IIAF Cc1c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1Cc1ccccc1 587757682 HLYUMMMVXJUNSH-YEJXKQKISA-N 429.337 4.334 0 1 IIAF Cc1ccccc1[C@@]1(CN2CCOCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587766535 NWFKTUKSTQHNNY-OPAMFIHVSA-N 433.365 4.007 0 1 IIAF Oc1cc(-c2ccccc2Br)c(O)n1-c1nc(N2CCCCC2)ncc1F 587946213 RUESDVBXQOKEII-UHFFFAOYSA-N 433.281 4.237 0 1 IIAF CC(C)(C)OC[C@@H]1NC(c2ccc(Br)cc2)=Nc2nc3ccccn3c2C1=O 1772651416 LUDXEUBTDXWEQH-HNNXBMFYSA-N 441.329 4.145 0 1 IIAF CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC[C@H](NC1CCNCC1)C2 1857576677 CLSIKEMWHOBUSU-HNNXBMFYSA-N 426.611 4.182 0 1 IIAF O=C(O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(Cl)cc2)cc1 1325413 HCXPSXRTCBLVAT-UHFFFAOYSA-N 429.925 4.472 0 3 IIAF Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N[C@@H]4CCOC(C)(C)C4)c3)c2)c1 12165484 VJVCWOPLMGRPFP-OAQYLSRUSA-N 446.551 4.049 0 1 IIAF COC[C@H](Cc1ccccc1)Nc1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 13583150 JWBCFGCTAKNTSW-NRFANRHFSA-N 444.583 4.452 0 1 IIAF CCN(CCOC)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br 13794833 WNMLXTWYWYINRQ-UHFFFAOYSA-N 432.366 4.483 0 1 IIAF COc1ccc([C@]2(Cc3cc[n+]([O-])cc3)C(=O)Nc3ccccc32)cc1OC1CCCC1 29472097 AHQFNBBFTLKREF-SANMLTNESA-N 430.504 4.131 0 1 IIAF COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCCC3)cc1)[C@@H](C)S2(=O)=O 43017662 DVRYVDLSLSFVCU-WZONZLPQSA-N 445.581 4.246 0 1 IIAF COc1ccccc1N1CCN([C@@H](C(=O)NCc2ccc(C)cc2)c2ccc(C)cc2)CC1 45194464 QZUIJFHJDPKUOG-HHHXNRCGSA-N 443.591 4.492 0 1 IIAF CC1(C)C=Cc2c(cc3occ(-c4ccc5c(c4O)C[C@H](C(C)(C)O)O5)c(=O)c3c2O)O1 59728861 KEWUZAKGUIPPDR-LJQANCHMSA-N 436.460 4.130 0 1 IIAF biogenic COc1cc(OC)c([C@@H]2c3cc4c(cc3O[C@@H](N3CCCC3)[C@@H]2C)OCO4)c(OC)c1 105518695 KRINWZZUUKORDT-MQWOPBJLSA-N 427.497 4.023 0 1 IIAF C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@@]2(CCCC3(C2)OCCO3)OC1=O 142703026 ICCBJVLUCAVZMA-MHECFPHRSA-N 438.524 4.012 0 1 IIAF O=S(=O)(c1ccc(OC(F)(F)F)cc1)c1cc(Cl)c2oc3c(c2c1)CNCC3 147940902 OSSDPUJRAZADOW-UHFFFAOYSA-N 431.819 4.463 0 1 IIAF O=C(c1cccc(-n2cccn2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1 149534216 PAYJFSGTMZKDDN-NRFANRHFSA-N 434.446 4.349 0 1 IIAF O=C(O)c1ccc(C2(NC(=O)[C@H]3C[C@H]4C[C@H]4N3Cc3cccc(C(F)(F)F)c3)CC2)cc1 206266699 PSESFOPSZUWNPX-NSISKUIASA-N 444.453 4.172 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccnc(Cl)c2[nH]1 586956319 FRKTWDJGOKYNGI-UHFFFAOYSA-N 440.912 4.038 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H]([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587584416 XSXDDTCQRXYQLA-QJQUAVMFSA-N 425.481 4.370 0 1 IIAF COc1cc(OC)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C(C)=O 587597661 ZONQCWKORBPWST-RDGATRHJSA-N 434.444 4.489 0 1 IIAF O=C(c1ccn(COc2c(Cl)cccc2Cl)n1)n1ncc2ccc(Cl)cc2c1=O 587651111 KXOQJMHTLUTBHY-UHFFFAOYSA-N 449.681 4.278 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3nccnc3C3CC3)c(=O)c3ccccc23)c(O)c1 587666011 XARIXHWVVIBTNX-UHFFFAOYSA-N 427.508 4.272 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(NCc3ccccc3)nc2)N1 587752164 CGEXDZBMVWAHNK-RNODOKPDSA-N 427.321 4.614 0 1 IIAF Cc1c(Cl)c(=O)oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc12 653687484 UUZIPHVUUZOBHC-UHFFFAOYSA-N 426.944 4.388 0 1 IIAF O=C(c1ccccc1)N1CCC(N=c2[nH]c3ccccc3n2Cc2ccc(F)cc2)CC1 1857639434 QFYQBIAKCSGYJF-UHFFFAOYSA-N 428.511 4.362 0 1 IIAF C[C@@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356643289 NHTXVOKRJSZBJV-ZDWLGWLOSA-N 444.704 4.025 0 1 IIAF CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@H](C)CO[C@@]3(C)[C@H]4O[C@H](CC(C)=CC[C@H]3OC(C)=O)[C@H]1[C@H]42 2356711586 GYTDPYQYARBTNQ-XFTCCSQNSA-N 448.600 4.451 0 1 IIAF O=C(NC1CC1)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCc2ccc(CO)cc2)O1 12482563 YJYRQWHMDULZNH-GCJKJVERSA-N 447.453 4.407 0 3 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H]1c1cccc(Cl)c1 199359383 CTKWHDWWKXLPBS-GOSISDBHSA-N 426.321 4.229 0 3 IIAF CC(=O)O[C@H]1CC[C@@]23Oc4c(c(O)cc5c4CNC5=N)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C 3992425 SRQPHLOVMOMPSO-RGXVLITJSA-N 426.557 4.299 0 1 IIAF COc1c2c(cc3occc13)OC(=O)[C@H]1[C@H]3C(=O)Oc4cc5occc5c(OC)c4[C@@H]3[C@H]21 13376514 CCLGJTQMQHAJLX-JVSBHGNQSA-N 432.384 4.148 0 1 IIAF biogenic O=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1 13493888 QVKWVFCKHMNJEQ-UHFFFAOYSA-N 431.404 4.157 0 1 IIAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(N(C)C)cc2)CC3)cc1 14969503 OJHOOIOSDPIZFU-UHFFFAOYSA-N 430.430 4.169 0 1 IIAF NC(=O)c1cccc(CNc2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)s2)c1 29127193 BVNOOSJYJBAJHJ-UHFFFAOYSA-N 430.489 4.312 0 1 IIAF CC(C)(C)c1ccc(Oc2cccc(CCC[C@H](P(=O)(O)O)S(=O)(=O)O)c2)cc1 40405977 VWAIVAJKCICCON-LJQANCHMSA-N 442.470 4.491 0 1 IIAF CNc1ncccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2 40422603 DNHIEYRNACWBKM-UHFFFAOYSA-N 429.948 4.147 0 1 IIAF COC(=O)n1[nH]c(=O)c(-c2cc(OC)c(OC)c(OC)c2)c1-c1cccc2ccccc12 49069669 TZVAPYKHZJILNV-UHFFFAOYSA-N 434.448 4.304 0 1 IIAF CC(C)Oc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCCCC3)s2)CC1 53243588 PZTCPGDPJLEQHE-UHFFFAOYSA-N 427.614 4.484 0 1 IIAF Cc1cc(C(=O)NC2CCN([C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)no1 72103419 VIMXOKZAYCMUHC-NRFANRHFSA-N 444.457 4.381 0 1 IIAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCc3ccc(C)cc3)c2cc1OC 82131020 ZGXCRMLFNXKRHI-UHFFFAOYSA-N 436.556 4.166 0 1 IIAF CSCC[C@H](Nc1nc(-c2cccc(Cl)c2)cs1)C(=O)NC[C@H]1CCCO1 82192846 BXAIOUZVSLLKNH-CVEARBPZSA-N 426.007 4.292 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc(F)cc2)[C@H](CO)N3)c1 95878629 SNXJRGXCCHJEEZ-TUSQITKMSA-N 432.495 4.491 0 1 IIAF C[C@@H]1CC[C@H](N)CN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12 144140928 DFKOCMIZZATJNQ-CABCVRRESA-N 435.482 4.129 0 1 IIAF CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1 205734413 HSORCKPFFBYLKC-UHFFFAOYSA-N 427.453 4.326 0 1 IIAF Cc1ccc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)nc1 225992159 QQXLBSFSBUGIAZ-GFCCVEGCSA-N 435.837 4.402 0 1 IIAF CCn1nc2c(c1C)[C@@H](c1ccc(Cl)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O 261074820 ASFZUTSSNARCOL-HXUWFJFHSA-N 438.894 4.413 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cccc(C(C)=O)c1 261183126 WNDCMXZUMMDNKE-FQEVSTJZSA-N 436.439 4.045 0 1 IIAF Cc1cc(C)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1 586950198 RNKOWYDGKFKERY-UHFFFAOYSA-N 435.505 4.419 0 1 IIAF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6nc(N)ncc6[nH]5)cc4)nc(O)c23)C1 587038810 ROBFKMYXRWKXMF-NSHDSACASA-N 443.536 4.494 0 1 IIAF COc1ccc(-c2nc3cc(Br)cnc3[nH]2)c(I)c1 587178756 KNKMGJNDVXOFLK-UHFFFAOYSA-N 430.043 4.001 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)c2cc(C)cc(N)c2O1 587399867 NCIQRHQVPAMGPK-SANMLTNESA-N 429.472 4.237 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(C[C@H]3COC[C@@H](C2)N3Cc2ccccc2)N1 587769425 NNGSXXDKZXJQAK-BIQZMWFYSA-N 445.376 4.381 0 1 IIAF CCOC(=O)C[C@@]1(COc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587792050 KXJOHOKWYWMAOV-QKKBWIMNSA-N 436.321 4.350 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OCC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587802602 SMGDBZMYXNSXKL-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C=C5CCC5)[nH]c4c3)cc2)CC1 587964972 LDEUGFMMGJATHP-UHFFFAOYSA-N 429.568 4.172 0 1 IIAF COc1ccc([C@@](C)(O)C[C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962925560 ZLJYROCJMUXFIR-GNKBHMEESA-N 449.503 4.131 0 1 IIAF Cn1cc([C@@]2(c3ccccc3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cn1 962959828 QWUBCYJCFWEURZ-HSZRJFAPSA-N 427.470 4.382 0 1 IIAF Cc1cc([C@]2(c3c(F)cccc3F)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)ccn1 963240814 ZOVIMCNJOPQZED-DHLKQENFSA-N 431.442 4.107 0 1 IIAF NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772590164 WWUFQDBUWSEOPZ-UHFFFAOYSA-N 435.846 4.078 0 1 IIAF CC(C)(C)OC(=O)N1CC=C(c2nc(CNc3ccc(S(C)(=O)=O)cc3)cs2)CC1 1911574175 XGUQLAGERZPJHK-UHFFFAOYSA-N 449.598 4.183 0 1 IIAF C[C@H]1CN[C@H]2C[C@@H]3[C@@H](C[C@@]4(C)[C@@H]5CC=C6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 2356492005 UOWYKLKSHRRHNB-PTVVCBCLSA-N 428.661 4.368 0 1 IIAF N=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccccn1)c1ccc(Cl)cc1Cl 13816149 XRPIJWCQNWUHIE-SFHVURJKSA-N 431.371 4.380 0 1 IIAF COc1ccc(NC(=O)[C@H]2C[C@H](CCSC)N[C@@]23C(O)=Nc2ccc(F)cc23)cc1 15972103 UEEABXBFNGWRPO-QXATTWAWSA-N 429.517 4.001 0 1 IIAF Cc1csc(NC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)n1 58575857 OWMXEZHWICQIBU-UHFFFAOYSA-N 447.351 4.487 0 1 IIAF O=C(CNC1CCCC1)Nc1ccc(Cc2ccc(NC(=O)CNC3CCCC3)cc2)cc1 66075152 IKWUJNMZQKOUFY-UHFFFAOYSA-N 448.611 4.219 0 1 IIAF CN1CCN(c2ccc3[nH]c(-c4ccc(O)cc4)c(Cc4ccccc4)c(=O)c3c2)CC1 72113345 YYJJFHYUHFSWLB-UHFFFAOYSA-N 425.532 4.243 0 1 IIAF O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1 72124964 FYSLKHHAYTZFMU-UHFFFAOYSA-N 436.531 4.048 0 1 IIAF CCN(CC)CCCNc1nc(NCCc2ccccc2)c2cc(OC)c(OC)cc2n1 82128098 PKEVYULVOXGPBD-UHFFFAOYSA-N 437.588 4.445 0 1 IIAF O=C(O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc(Cl)c4)[C@H]3C2=O)cc1 84671687 INVLDSPBXHKBRN-HKBOAZHASA-N 448.862 4.089 0 1 IIAF O=S1(=O)CCC([C@@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1 84671841 UAWQTTVKSRHYOM-GGAORHGYSA-N 446.576 4.311 0 1 IIAF Cc1cc(F)cc(C)c1N1CCN(Cc2cccc(C(F)(F)F)c2Cl)C(=O)C1=O 95565490 JHDXMDGNYLMZOC-UHFFFAOYSA-N 428.813 4.490 0 1 IIAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@H]34)cc2)cc1 95873936 WOJCQJMIKTWWOL-PFBJBMPXSA-N 441.575 4.122 0 1 IIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@H]1CO 95878137 LOOHRKFZWCKLPQ-AVPJRLCVSA-N 430.523 4.436 0 1 IIAF Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](C(N)=O)CC1 100657516 UVIQXTHQSWQJHO-KDURUIRLSA-N 441.535 4.317 0 1 IIAF NC(=O)c1nn(-c2ccncc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 165823055 HIESTQAZYAYARH-UHFFFAOYSA-N 443.894 4.038 0 1 IIAF COc1cccc(OC)c1[C@@H]1C[C@H](OC)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 166805641 AMVUFSYRJVKFEF-YJBOKZPZSA-N 425.403 4.091 0 1 IIAF O=C(O)CCc1ccccc1C[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)Nc2ccccc2)co1 169366611 FIFVGLFJEDRBIS-VDEHWKIFSA-N 446.503 4.448 0 1 IIAF COCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695472 UEWYIKYGYQYLLZ-GOTSBHOMSA-N 447.487 4.428 0 1 IIAF C[C@H]1Cc2c(nnn2-c2cc(F)ccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl 218476683 XODGHJRJPDYZON-JTQLQIEISA-N 439.800 4.061 0 1 IIAF CC(=O)O[C@@H]1[C@@H](O)C[C@@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)C(C)=CC[C@@H]2C1(C)C 238768261 IWZTUNIAOIXHOT-RQDOEOFYSA-N 440.536 4.483 0 1 IIAF C[C@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@@]2(O)C1 299849953 ZPTJKUUQUDRHTL-QBCNRZQESA-N 430.677 4.304 0 1 IIAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4[nH]c(=N)[nH]c(Cl)c-4n3)c(=O)oc2c1C 586918319 PEBAVSRFSCLRGT-UHFFFAOYSA-N 439.903 4.030 0 1 IIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 586946183 OJUCZHYDJJSTGY-LBPRGKRZSA-N 440.352 4.302 0 1 IIAF O=C(O)c1cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1F 586962519 XKFFIPKWMKUMFR-MRFFXTKBSA-N 443.500 4.095 0 1 IIAF COc1nccc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c12 587219308 NXTNNCBLHPPQDT-QGZVFWFLSA-N 440.500 4.056 0 1 IIAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587231077 MDOZWKPNUPEJPH-UHFFFAOYSA-N 442.401 4.213 0 1 IIAF COc1ccc(OC)c(-c2nc3ncccn3c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587393450 GOFVRJBYBFNXBE-FQEVSTJZSA-N 430.464 4.011 0 1 IIAF Cc1cc(Br)c2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)N2C 587500991 ZJXIBNSQZRDPNM-JOCHJYFZSA-N 426.310 4.473 0 1 IIAF CCn1cc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587706538 QOYWLADBJGHTHK-BTDLBPIBSA-N 448.258 4.104 0 1 IIAF Cc1ccc([C@@]2(CC(=O)CCCO)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587826006 JDUJAOZUVIVVPH-OYHNWAKOSA-N 434.349 4.406 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)OC(C)(C)C)(C2=COCCC2)N1 587834945 NLGUYSDJKNTMPP-YUNKPMOVSA-N 426.326 4.354 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cc(C)c(S(C)(=O)=O)cc1Cl 587870219 YIZZNUKFCMQQML-UHFFFAOYSA-N 445.850 4.327 0 1 IIAF CCc1nccnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 653747918 BHZPYYSEFDVWSI-UHFFFAOYSA-N 426.476 4.359 0 1 IIAF CS(=O)(=O)c1ccc(NC(=O)Nc2ccc3c(c2)/C(=C/c2cccs2)C(=O)N3)cc1 653775527 MMVHFHCKSSPWQC-PDGQHHTCSA-N 439.518 4.288 0 1 IIAF Cc1cc(Br)ccc1[C@@]1(CCCCC(=O)O)NCCc2c(C(=O)O)cccc21 963136583 ZPIJPKKPORISCT-JOCHJYFZSA-N 446.341 4.490 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](c2c[nH]c3ncc(Cl)cc23)c2scnc2C[C@@H]1C(=O)O 963155970 ZPBNYSIMICLUID-KGLIPLIRSA-N 434.905 4.009 0 1 IIAF Cc1cc(N(Cc2ccc(C(=O)NCCCCN(C)C)cc2)CC(C)(C)C)nc(C)n1 1772573561 VSYMZQSLKZVQCX-UHFFFAOYSA-N 425.621 4.218 0 1 IIAF Cc1nc([C@@H](CCN(C)C)NC(=O)c2ccc(-c3cccc(Cl)c3)[nH]2)sc1CO 1772590905 XTDXGNSPKJDCDL-GOSISDBHSA-N 432.977 4.015 0 1 IIAF CC(C)C(=O)N[C@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 1772639444 GCWMSNIIIIUTCZ-DGYXAIABSA-N 426.601 4.164 0 1 IIAF COc1cc2c(C(=O)N3CCCCCC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC 1857536987 CUQDTQLJAMLWCT-UHFFFAOYSA-N 449.551 4.090 0 1 IIAF CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc5ccccc5n4)ccc3n2)CC1 1857635081 VJZATVIOLXPFTG-UHFFFAOYSA-N 425.536 4.486 0 1 IIAF CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn23)CC1 4004795 JIELUCXNYPBCIN-UHFFFAOYSA-N 434.521 4.130 0 3 IIAF Cc1ccccc1C1=NO[C@@H]2CN(S(=O)(=O)c3cccc(Oc4ccccc4)c3)C[C@H]12 205210735 CZPJBGNXTCEURQ-XZOQPEGZSA-N 434.517 4.211 0 3 IIAF Cc1ccc(CN2C(=O)COCc3cc(-c4cccc(NS(C)(=O)=O)c4)ccc32)cc1 205227695 XFXARZFJOGIUFN-UHFFFAOYSA-N 436.533 4.097 0 3 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@H](C)CN(C)C 770433 YNNXQWCFMNKLLE-VLGQDORFSA-N 445.563 4.397 0 1 IIAF CN1C(=O)[C@@H](OC(=O)C(Cl)(Cl)Cl)N=C(c2ccccc2)c2cc(Cl)ccc21 2006840 SRXPVAFPZMREOY-OAHLLOKOSA-N 446.117 4.393 0 1 IIAF O=C(NCCOCCO)c1c(-c2ccccc2Cl)noc1-c1c(F)cccc1Cl 2485015 JFZFGQDIJBDDQW-UHFFFAOYSA-N 439.270 4.193 0 1 IIAF Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3Cl)c2n(C)c1=O 49067402 TZXZEMSLLCXPNF-UHFFFAOYSA-N 432.911 4.245 0 1 IIAF Cc1ccc(-c2sc(C(=O)NCc3cccs3)cc2S(=O)(=O)N2CCCC2)cc1 64559203 NVANVFNPZWSWRM-UHFFFAOYSA-N 446.619 4.500 0 1 IIAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@](C)(N)CCC)nn1 70463229 IEYALVQXVFNRIE-JLTOFOAXSA-N 430.446 4.188 0 1 IIAF CCCCN(CCCC)CCNC(=O)c1ccc(CNC(=O)c2csc(CC)n2)cc1 82069824 KMHAMLCFVYLJTC-UHFFFAOYSA-N 444.645 4.268 0 1 IIAF COCCNC(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccc(-c2ccccc2)cc1 82154371 IUQRWBPISXSGDX-UHFFFAOYSA-N 430.552 4.423 0 1 IIAF COc1ccc(-n2c(NCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1 95583014 OHTRDNZWSHARAH-UHFFFAOYSA-N 439.479 4.308 0 1 IIAF O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873897 AREGPFIQHJFWAX-YIKNKFAXSA-N 440.587 4.347 0 1 IIAF O[C@@H]1CCN(Cc2cccc(Br)c2)C[C@H]1N1CCC(c2ccccc2)CC1 96900121 ZEMBWVDOGWEBQY-DHIUTWEWSA-N 429.402 4.264 0 1 IIAF O=C1[C@@H]2[C@H](C(=O)N1c1ccccn1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 101975887 ALPWTJDGQRVVAK-JVQMOBQVSA-N 446.932 4.033 0 1 IIAF CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 102641031 GKQOAPLINABYCX-OMNBBPDLSA-N 429.469 4.192 0 1 IIAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 169687618 QAADJGLUEXTTND-VQTJNVASSA-N 433.533 4.434 0 1 IIAF CCOC(=O)c1ccc(-n2c(O)cc(N3CCC(Nc4ccc(F)cc4)CC3)c2O)cc1 169691174 JTQKZLAONXRQBY-UHFFFAOYSA-N 439.487 4.285 0 1 IIAF Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC/C=C\I)N3C)cc1 253780432 JYVUVBBGJVSAKX-YLZODWLXSA-N 425.310 4.053 0 1 IIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(SC)cc1 299881889 OUUYOVBJHCIPIH-HKAUBZDHSA-N 429.538 4.425 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1 586949477 XFBWRGQWBWFNTE-UHFFFAOYSA-N 425.441 4.176 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3csc(-c4ncccc4Cl)n3)nc-2[nH]1 587017332 JSKCZDPSRGOZBO-UHFFFAOYSA-N 435.900 4.461 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2c1 587021361 JEFJDNPKZHAYCJ-UHFFFAOYSA-N 426.567 4.356 0 1 IIAF CN(Cc1nc2ccc(OCc3ccccc3)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170304 QOZKKLRFUKWDIX-UHFFFAOYSA-N 425.485 4.102 0 1 IIAF COc1cc2c3c(c1)O[C@@](CC1C(=O)CC(C)(C)CC1=O)(c1ccc(F)cc1)[C@@H](C2)C3=O 587429069 RZYHYUDONODZPI-SIBVEZHUSA-N 436.479 4.442 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1sccc1NC(=O)c1ccccc1C(=O)O)[C@@H](C2)C3=O 587452934 QHBFXUSLZJBZEF-UPCLLVRISA-N 449.484 4.370 0 1 IIAF N[C@@H](Cc1ccc([C@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)C(=O)O 587508896 GBEGKVZEGRGOGM-RBJSKKJNSA-N 441.527 4.429 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(F)(F)C1 587556267 NWFRBYKRQWWJMN-HTAPYJJXSA-N 447.434 4.369 0 1 IIAF COc1cccc(-n2cc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)c1 587583707 WVYOZWXEDJHMQL-RCZVLFRGSA-N 428.444 4.464 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3cnc(Br)cn23)N1 587679530 GIIOWYFFJQDZGV-BCTVWOGZSA-N 440.114 4.017 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@H]2CN3C(=O)OC(C)(C)C)N1 587767419 JBOFMCFZSCIEKC-MJAJYPSFSA-N 425.342 4.347 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1COC[C@H]2CN(Cc2ccccc2)C1 587772568 HZDZBIPMOSBNNY-KFKAGJAMSA-N 445.376 4.096 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cc4c(cc3nc2O)OCCO4)N1 587780090 YITSZVGAOGVUFP-SBKAZYGRSA-N 445.288 4.237 0 1 IIAF COc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O[C@H](C)C(=O)O 587789271 BYEXCCVPUDVNJO-PISHQANHSA-N 438.293 4.072 0 1 IIAF CCOC(=O)C[C@@]1(COc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587792053 KXJOHOKWYWMAOV-SZNDQCEHSA-N 436.321 4.350 0 1 IIAF CCOc1ccc(O[C@@H](C)C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1 587868191 WXTHNNIULIYXPJ-ZDUSSCGKSA-N 435.402 4.479 0 1 IIAF CN(c1ccc(-c2csc(-c3ccc(OCC(F)(F)F)nc3)n2)cc1)S(C)(=O)=O 587923539 VNUSQDCYDHHNCW-UHFFFAOYSA-N 443.472 4.209 0 1 IIAF COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C1/C(=O)Nc2ccccc21 653737463 DTQRMTIUAVPUBA-XDHOZWIPSA-N 445.471 4.445 0 1 IIAF Cc1cccc([C@@]2(CCCC(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962694647 HPLUOQGQQKDQCT-WIYYLYMNSA-N 439.405 4.250 0 1 IIAF CC(=O)Oc1cccc([C@]2(C(F)(F)F)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962729726 JYBLWKHJCXGOJX-WMZOPIPTSA-N 431.332 4.064 0 1 IIAF CCOC(=O)[C@H](CC)[C@]1(C(C)C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963181305 OBSZTVNVUHLNRA-CFZJUORYSA-N 435.870 4.398 0 1 IIAF Cc1cc2c(cc1O)[C@@H](c1c(Br)cccc1OC(F)(F)F)N[C@H](C(=O)O)C2 963493473 WMXZHFCRMKVXCU-LRDDRELGSA-N 446.219 4.050 0 1 IIAF COc1ccc2c(c1OC)[C@@]1(CC[C@@H]1C1CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807173 JDNOVXSXTZVSIJ-HRFSGMKKSA-N 444.531 4.468 0 1 IIAF Cc1cc(-c2nc3ccc(OC4CCCC4)nc3n2[C@H](C)c2ccccn2)cn(C)c1=O 1772615024 OYVJXPJKIFMLAP-QGZVFWFLSA-N 429.524 4.431 0 1 IIAF COc1ccc(OC)c(NC(=O)c2cccc(/C=C3\CC(=O)N(c4ccccc4)C3=O)c2)c1 1857548407 LUJIPTAELHETKL-XMHGGMMESA-N 442.471 4.303 0 1 IIAF Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1NC(=O)C1(c2nc[nH]c3nccc2-3)CC1 1857617763 DFHBMXNGFVEUCX-UHFFFAOYSA-N 429.455 4.280 0 1 IIAF CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3)nc3ccccc23)C1 8665029 CXHSQLAKNRISGA-QGZVFWFLSA-N 433.508 4.402 0 3 IIAF COCCN1C(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2[C@@H]1Nc1cccc(F)c1 13496461 CLVRIDXYFRNVDU-JOCHJYFZSA-N 437.446 4.430 0 3 IIAF COCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1ccc(-c3ccccc3)c(F)c1)C2 36388445 IMMBHUAMYNDENL-PGRDOPGGSA-N 438.499 4.012 0 3 IIAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H](C1CC1)n1c(=O)c(-c2ccco2)nc2ccccc21 95568633 GXNMBLXSYWLXHP-HSZRJFAPSA-N 443.459 4.018 0 3 IIAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN(CC)CC)cc1 4054814 ALJKBYOTNDADOA-FYYLOGMGSA-N 443.975 4.289 0 1 IIAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)c2ccco2)C1 4546737 ZXTYBGGYBUTUMG-NHCUHLMSSA-N 426.557 4.293 0 1 IIAF CC1(C)C[C@@H](C(=O)N2CCOc3ccc(CN4CCc5ccccc5C4)cc3C2)CCO1 12213594 GGWPEIWHSUFYJM-QFIPXVFZSA-N 434.580 4.171 0 1 IIAF COC(=O)C[C@@](O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(=O)OC 27179407 IASUWKBJUAWUPU-LJQANCHMSA-N 437.385 4.297 0 1 IIAF Cc1cccc(N(C)c2cc(Nc3cccc(C(=O)NCCCn4ccnc4)c3)ncn2)c1 39301277 YVQQGBFEGSGJII-UHFFFAOYSA-N 441.539 4.313 0 1 IIAF CC1=CC(=O)O[C@@H]1C/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@@H]2[C@@H](O)C[C@@]1(C)O 40973309 NKTJDMMVKWZHED-LYPWHNNASA-N 434.573 4.004 0 1 IIAF O=C(NC1CC1)c1ccc(Cl)c(Oc2nncc3c2cnn3-c2ccc(F)cc2F)c1 49054693 RYZANMAYZILVNV-UHFFFAOYSA-N 441.825 4.432 0 1 IIAF CC(C)(C)C(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3 49112542 BWSSPVMQSGXOPK-UHFFFAOYSA-N 446.599 4.491 0 1 IIAF CC(C)=CCc1c(O)cc2occ(-c3ccc(O)c4c3O[C@H](C(C)(C)O)C4)c(=O)c2c1O 59728874 AVOHHZOBQWRXGN-FQEVSTJZSA-N 438.476 4.160 0 1 IIAF biogenic Cc1ccc(CNc2ncnc3c2nc(-c2ccsc2)n3CCCN2CCCC2=O)cc1 82179231 KNXGOWICRDRUDD-UHFFFAOYSA-N 446.580 4.488 0 1 IIAF Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)cc1-c1ccc(C(F)(F)F)cc1 95580396 RVCDGNPKKGACSU-UHFFFAOYSA-N 426.442 4.062 0 1 IIAF COc1nc2ccccc2nc1N1CCN(CCc2ccc(-c3csc(C)n3)cc2)CC1 98084564 KAJSJSOBISVCDE-UHFFFAOYSA-N 445.592 4.435 0 1 IIAF Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C34CCC5C[C@H](C[C@@H](C5)C3)C4)cc2)n1 100286830 JGVAQJHLGHBIFA-SRXHXZOOSA-N 440.569 4.131 0 1 IIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1ccccc1)CC2 144090193 PXKMWDTWVUQHML-UHFFFAOYSA-N 449.478 4.092 0 1 IIAF CN(Cc1ccccn1)C(=O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1 144201262 HUXMHZCNJSGQTG-UHFFFAOYSA-N 435.491 4.431 0 1 IIAF COCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695473 UEWYIKYGYQYLLZ-DHIUTWEWSA-N 447.487 4.428 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC4CCCC4)c3Cl)C2)cc1 221202070 LQKUTIIBXCJCFB-MGPUTAFESA-N 444.963 4.306 0 1 IIAF CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2ccccc2Nc2ccccc2)CC1 299822419 QTSSRGDJHWGQHI-IYARVYRRSA-N 433.512 4.093 0 1 IIAF Clc1c(Br)cnc2nc(-c3cccn4c(Br)cnc34)[nH]c12 587006298 DGADIJGDOGSCAH-UHFFFAOYSA-N 427.487 4.451 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc([C@H](N)N=O)cc3[nH]1)N2 587031149 LVAAIQBBYXLIOS-IQGDDNSHSA-N 428.543 4.414 0 1 IIAF Nc1c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c(O)nc(=O)n1Cc1ccccc1 587105280 WLRLNYNIVMICNE-UHFFFAOYSA-N 446.466 4.006 0 1 IIAF Brc1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2n1 587183598 FIBAPOQQSDDXIP-DAXSKMNVSA-N 426.055 4.495 0 1 IIAF CC[C@@H](c1nc2cc(Cl)c(Cl)nc2[nH]1)n1cc(I)c(C)n1 587185980 QXWOQHFGKQTJAU-JTQLQIEISA-N 436.084 4.374 0 1 IIAF COc1cc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2cc1OC 587240362 TYQWJNZAMINVTB-SVMFYKDGSA-N 431.533 4.135 0 1 IIAF COC(=O)Nc1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1 587243512 NKGOYRGMVJEEHO-UHFFFAOYSA-N 428.617 4.061 0 1 IIAF CC(C)(C)OC(=O)N1CCO[C@H]([C@@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587512852 GABPQVXMRPNXQZ-OFVILXPXSA-N 427.541 4.315 0 1 IIAF COc1c(NC(=O)C(C)(C)C)ccnc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580611 SRZUZVSYFBYQAB-WZONZLPQSA-N 448.475 4.483 0 1 IIAF CCOC(=O)C[C@]1(c2n[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592889 IDGKVJJCEQLASH-OFVILXPXSA-N 444.443 4.079 0 1 IIAF CCC[C@]1(/C(=C\N(C)C)C(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587753158 GISVDTGRLUEWRA-ULZJEEHFSA-N 427.358 4.126 0 1 IIAF CCN1CCN(c2ccccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587768351 UURYWJAJCGLCJU-IVZQSRNASA-N 432.381 4.354 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]23)N1 587776251 VZNYITSIAVBARB-FENQKFPNSA-N 425.342 4.276 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)Nc1cccc(NC(C)=O)c1 587869953 VZACYXVEGIPDJN-UHFFFAOYSA-N 435.431 4.176 0 1 IIAF CCN(c1ccc(-c2csc(Cc3cn4cccc(C)c4n3)n2)cc1)S(C)(=O)=O 587923048 LIRFQUKSPPVDFS-UHFFFAOYSA-N 426.567 4.143 0 1 IIAF O=C(O)CCC[C@@]1(c2cccc3ccccc23)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963222639 LIKVBKRTXFLGRY-SQHAQQRYSA-N 440.499 4.485 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)CCCC(=O)O)C=C3C)[nH]c2c1 2356319442 GQQXQVKWQKDPAQ-NSHGMRRFSA-N 441.572 4.340 0 1 IIAF C[C@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN[C@H]5CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356435080 PYUKAYSOPGHAEP-LKLXBWKRSA-N 430.677 4.272 0 1 IIAF CCC=CC=CC(=O)NC=CC[C@@H]1C[C@@H](O)[C@H](C)CC=CCc2cccc(O)c2C(=O)O1 2356731658 VFCUJHFLFHQCRD-KJXAQDMKSA-N 439.552 4.350 0 1 IIAF CC1=C2C(=NC(=O)CS[C@H]2c2ccc(OC(C)C)cc2)N([C@@H]2CCOC(C)(C)C2)N1 104045579 KJVGSFJFDUVQQD-UTKZUKDTSA-N 429.586 4.239 0 3 IIAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCN(CC)CC)c1 4206536 WLLIWODCSGAXHA-JTHBVZDNSA-N 443.975 4.289 0 1 IIAF O=C(/C=C/c1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 13559271 XPIKKLVXXAZVGN-ITMPFJHPSA-N 436.467 4.402 0 1 IIAF O=C1N(CCC2CCN(C[C@@H]3COc4ccccc4O3)CC2)CCCN1c1ccccc1 13813771 FFXZAVMSBRRUNZ-HSZRJFAPSA-N 435.568 4.261 0 1 IIAF CC(=O)N1CC[C@@H](C)c2cc(F)cc(CCN3CCN(c4noc5ccccc45)CC3)c21 28528156 DXQITHRANRYTGO-QGZVFWFLSA-N 436.531 4.192 0 1 IIAF Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(CCC[C@@H]2OC(=O)NC2=O)cc1 29324738 NFYWHVRQJLTAFE-YADHBBJMSA-N 434.492 4.274 0 1 IIAF CS(=O)(=O)Nc1ccc(NC(=S)NCCc2ccccc2)cc1Oc1ccccc1 43059744 MZYXKCFXKICHPP-UHFFFAOYSA-N 441.578 4.380 0 1 IIAF O=C1NCc2ccc3c(c21)C[C@@H](N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 45335820 KRRWQWFEECDVMT-HXUWFJFHSA-N 433.527 4.341 0 1 IIAF Cc1ccc(C)c(COc2cc(NC(=O)c3ccco3)ccc2N(C)S(C)(=O)=O)c1 73221235 IGSCNBRQBUVBMJ-UHFFFAOYSA-N 428.510 4.124 0 1 IIAF Cc1cc(C)c(C2=C(OC(=O)C(=O)N(C(C)C)C(C)C)C3(CCCC3)OC2=O)c(C)c1 103217617 DJRNDJOLLVRWQI-UHFFFAOYSA-N 427.541 4.381 0 1 IIAF O=C(c1ccccc1)N1[C@H]2[C@@H]3CC(OCc4ccccc4)(OCc4ccccc4)[C@@H](O3)[C@@H]21 105494642 NIPWFCUUSJBQEE-NKIPBGGNSA-N 427.500 4.181 0 1 IIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccccc3Cl)cc2[nH]1 136868206 GHZJACNNSSLPLH-HSZRJFAPSA-N 448.866 4.248 0 1 IIAF CC(C)(C)OC(=O)NC[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 143034402 IASJPJJIRUPGQA-NRFANRHFSA-N 446.507 4.214 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3cccc(Cl)c3)C2)n1C 169319995 LCSARSYDEHXRBQ-KKSFZXQISA-N 429.977 4.188 0 1 IIAF Cc1ccc(-n2nc(C3CCN(C(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 204767343 KJFGCNMQWDYSNA-UHFFFAOYSA-N 443.555 4.064 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4cc5[nH]c(O)nc5cc4[nH]3)cc2cc1Br 586999694 GYJZYPXRKLPJGL-UHFFFAOYSA-N 441.241 4.079 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(S(C)(=O)=O)cc3[nH]1)N2 587033683 ZVNYQRQKXQBOFX-SHLUWWQESA-N 448.595 4.093 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(Br)ncc3[nH]2)cc1 587041270 FDHQKCKBMQAOBR-HNNXBMFYSA-N 433.331 4.007 0 1 IIAF COc1cc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)ccc1OCC(=O)NC(C)C 587223747 NGSAEVCQGXSZMZ-UHFFFAOYSA-N 425.382 4.300 0 1 IIAF O=C(c1cccc(F)c1Br)c1c(CO)oc2cc(Br)cnc12 587276702 SCTZGHXUOVEKSU-UHFFFAOYSA-N 429.039 4.215 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348872 HRZOVGBGYBNODK-DHLKQENFSA-N 436.435 4.357 0 1 IIAF C[C@@]1(CS(=O)(=O)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360335 MSZJYEMMTFTXEH-GMAHTHKFSA-N 426.465 4.123 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587592628 BFIPBAMAIWXVDM-NHZRIVAWSA-N 430.456 4.375 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(C)cc3O)c(=O)c3ccccc23)c(O)c1 587667622 QVWTWUYBFOCIIF-UHFFFAOYSA-N 443.503 4.318 0 1 IIAF Cc1nc(COc2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)no1 587789592 ACVKPTFSPFNYAY-PRWKNARSSA-N 432.293 4.482 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587812531 ZVWZSBFPZPIPJM-FTFVXWMISA-N 434.305 4.337 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1n[nH]cc1Br 587864179 MHPXTJBHCFZTLX-UHFFFAOYSA-N 429.196 4.142 0 1 IIAF CC1(C)N(Cc2ccccc2)CCC[C@@]12N[C@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962647898 YZPUYWULJLWPEU-REWPJTCUSA-N 448.485 4.454 0 1 IIAF O=C(C[C@]1(c2ccco2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)c1ccccc1O 962967714 BWDSICURHFKNQT-IVZQSRNASA-N 447.821 4.032 0 1 IIAF CCOc1ccc([C@@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1N 963190043 NSODXAARJBNOOY-AUUYWEPGSA-N 428.838 4.202 0 1 IIAF COc1nc(C(=O)[C@H]2C[C@@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(F)c2ccccc12 1772573060 FQVKCACGQRZUTQ-IRXDYDNUSA-N 435.455 4.229 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cc[n+](Cc3ccccc3)cc1C(C)=O)CC2 1857537592 GAISCLYYZFHDOC-JOCHJYFZSA-N 430.524 4.230 0 1 IIAF CC(C)=CC[C@@H]1C(=O)c2c(O)cc3c(c2O[C@@H]1c1ccc(O)cc1O)C=C[C@@](C)(CO)O3 1857597072 QGJYJHJRSGFXRO-HGMMTPDKSA-N 438.476 4.249 0 1 IIAF COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCCCC5)C4)c3c2)cn1 1857756312 TUUIAMOHBGQSPI-FQEVSTJZSA-N 431.540 4.294 0 1 IIAF O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2n1 1857767711 WYJMUIVDGILSRO-UHFFFAOYSA-N 443.378 4.484 0 1 IIAF CC(C)=CC[C@]12Oc3cc(O)ccc3[C@@]1(O)Oc1cc3c(c(O)c1C2=O)C=CC(C)(C)O3 13108870 GPSKVSZZHKDRDQ-JWQCQUIFSA-N 436.460 4.190 0 3 IIAF biogenic COc1cccc(OC)c1OCCNC[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1 13517489 MPNXRNLTIOOSKE-AJTFRIOCSA-N 449.547 4.246 0 1 IIAF COc1ccc2nccc([C@H]3CN([C@H]4CCN(Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 28892434 INUSZQXXBJRUKZ-UQBPGWFLSA-N 442.519 4.493 0 1 IIAF O=C(Cc1ccc(Cl)cc1)NCc1ccc(-c2nc(C(=O)N3CCCCC3)co2)cc1 34324050 ANFBKPUUKOCDHK-UHFFFAOYSA-N 437.927 4.480 0 1 IIAF COCCNC(=O)CCc1c(-c2ccc([N+](=O)[O-])cc2)nc2ccc(-c3ccccc3)cn12 37383924 HULPRZZAHJZSIJ-UHFFFAOYSA-N 444.491 4.272 0 1 IIAF O=C(c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1)N1CCOCC1 64527221 KYRATOJAAZCVAH-UHFFFAOYSA-N 444.413 4.258 0 1 IIAF CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccccc4)CC3)n2)c1C 72107146 GEPFRYBSYYISHE-UHFFFAOYSA-N 432.528 4.068 0 1 IIAF C[C@@H]1CC[C@H](N2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1 73219254 MYPHZBOANNRFAS-OWWOZPERSA-N 432.543 4.051 0 1 IIAF FC(F)(F)Oc1cccc(-c2nc3c(NCC4CC4)ncnc3n2C[C@@H]2CCCO2)c1 82179500 AETCDMBINZGTSD-INIZCTEOSA-N 433.434 4.393 0 1 IIAF CC(=O)Nc1ccc(-c2csc(N3CCC[C@H]3C(=O)NCc3ccc(F)cc3)n2)cc1 82195512 DVHDHDAALBDPGB-NRFANRHFSA-N 438.528 4.193 0 1 IIAF Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc2ccccc2c1)CC3 82196122 KOYAXXCZRZAWKP-UHFFFAOYSA-N 434.499 4.280 0 1 IIAF CCC(=O)c1ccc(N(C)C(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1 84729561 CKIITEBNXSZOPN-UHFFFAOYSA-N 437.569 4.258 0 1 IIAF CC[C@@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C 95596869 CLTOWTVAGYCVSY-RANJNGMFSA-N 437.544 4.400 0 1 IIAF CC[C@@H](C(=O)O)N1Cc2sc(/C=C/c3ccc(C(F)(F)F)cc3)cc2S1(=O)=O 95605598 QKSNGQHNRJSIGH-GPAKFWEMSA-N 431.457 4.305 0 1 IIAF CC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(C/C=C/C(C)(C)O)C/C=C(\C(=O)O)CC[C@@H]2O[C@]21C 103571664 XDIQXYAYOHAXSB-UCBAGIPXSA-N 432.557 4.497 0 1 IIAF biogenic,in-vitro Cn1ccnc1[C@@H]1CCCCN1C(=O)CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 169298579 BATCEDCAJFGOCP-LADGPHEKSA-N 448.542 4.249 0 1 IIAF O=C(OCCCF)[C@@H]1[C@@H](c2cccc(/C=C\I)c2)C[C@@H]2CC[C@H]1N2 169369800 CYHDCZGFQGQXJH-PKYIHUNZSA-N 443.300 4.219 0 1 IIAF COc1cc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1 224091310 FKSQFWRQPZERPQ-UHFFFAOYSA-N 447.543 4.323 0 1 IIAF CC[C@](C)(O)C(=O)O[C@@H]1[C@H](O)C[C@@]2(C)[C@H](CC=C(C)[C@@H]2CC[C@H](C)CC(=O)O)C1(C)C 238767830 WBIMZYOREAFVMD-POBGUNNGSA-N 438.605 4.330 0 1 IIAF COc1ccc(-c2noc3ncn(-c4ccc(C(=O)NC5CCCCC5)cc4)c(=O)c23)cc1 299861985 MHZVJYRETBQTAC-UHFFFAOYSA-N 444.491 4.112 0 1 IIAF O=S(=O)(Cc1ccccc1-c1nc2cncc(Br)c2[nH]1)c1ccccc1 586921170 DQAANYBFZFMWIF-UHFFFAOYSA-N 428.311 4.361 0 1 IIAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c(N)nccc4[nH]3)cc2)c(C)c1C 586951596 ZXNCOSAFXCKBPL-UHFFFAOYSA-N 435.553 4.550 0 1 IIAF COC(=O)c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1OC 586965977 AXXBJBHBNHLGBY-UHFFFAOYSA-N 449.536 4.168 0 1 IIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(F)c(F)c2[nH]1 586978576 XGONKHGHVVGTJK-JTQLQIEISA-N 447.077 4.314 0 1 IIAF O=C(Nc1ccc(Cc2nc3cnc(Cl)[nH]c-3n2)cc1)c1ccc(Br)o1 587007421 LFJNUFNCNOGOIC-UHFFFAOYSA-N 432.665 4.157 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3csc4c3CCOC4)[nH]c2c1 587031246 CGZRHUGMLJDOBC-UHFFFAOYSA-N 441.534 4.174 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2c(Cl)ccnc2[nH]1 587109211 ZIFDULZWFRPMKB-GFCCVEGCSA-N 430.839 4.156 0 1 IIAF Cc1nn(CCS(C)(=O)=O)c(C)c1-c1nc2cccc3c2c(c1C)-c1ccccc1C3=O 587209349 OCHNWTNAIIPLBB-UHFFFAOYSA-N 445.544 4.280 0 1 IIAF CC1=C[C@@]2(CC(=O)N1Cc1cccnc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587338266 CBVPRNSJETYKIJ-AHWVRZQESA-N 444.462 4.360 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1cc(/C=C\C(=O)O)n(C)c1)[C@@H](C2)C3=O 587432631 XRXKPCCXSPSTKZ-FCGRQPOGSA-N 429.472 4.131 0 1 IIAF CCOc1ccc(-c2nn(C(=O)CCN3CCCCC3)c(=O)c3ccccc23)cc1OCC 587670244 QRGPOAUJNDBCQO-UHFFFAOYSA-N 449.551 4.377 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccccn2)(c2ccccn2)N1 587767818 BFLWMCICKPAYNQ-JLCFBVMHSA-N 440.316 4.429 0 1 IIAF CCN1CCN(c2ccccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587769660 YZEVUMLDJHFHNM-IVZQSRNASA-N 432.381 4.354 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cc4c(cc3nc2O)OCO4)N1 587778379 MQHLDXMKMFLPCQ-AYLIAGHASA-N 431.261 4.194 0 1 IIAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(Br)cc(C(=O)O)c4[nH]1)(C3)C2 587951117 WPCBKGVOJSTDTE-WFSAKUOBSA-N 433.302 4.177 0 1 IIAF NC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@@H]21 653916366 IJMJMINUWKUWGH-HNNXBMFYSA-N 439.874 4.103 0 1 IIAF NCc1ccc(CO[C@@H]2C[C@@]3(N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)C23CCC3)cc1 962760133 DDRVXBCFYJWKTF-IMSXRSKXSA-N 444.497 4.146 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cnc(O)c(Cl)c1 963863378 VEGNDEYYWTUQNG-BEFAXECRSA-N 432.904 4.475 0 1 IIAF CN1CCc2cn(C)nc2[C@@]1(C[C@H]1CC[C@@H](C(=O)O)CC1)c1cccc(C(F)(F)F)c1 963955287 OZHFSLCDINDTRG-ZMPRRUGASA-N 435.490 4.452 0 1 IIAF CNC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1 1772615179 ASZFJTQPOKOMHH-HRAATJIYSA-N 429.511 4.269 0 1 IIAF COc1ccc(-c2cc(=O)c3ccc(OCCCN4CCC(CCO)CC4)cc3o2)cc1 1857763450 JWLYPLYDADLDPR-UHFFFAOYSA-N 437.536 4.332 0 1 IIAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356310977 YPHBQXFAIJVVDD-KCOUWSJPSA-N 442.644 4.088 0 1 IIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](C)[C@]23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C 2356496145 QQTZGKRXYRFKIF-RIHQWJQOSA-N 430.541 4.175 0 1 IIAF CC1(C)C[C@@H](NCc2ccccn2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12 2356850055 PNVUQNTXKWVWCR-DDOAZUFRSA-N 439.600 4.197 0 1 IIAF CCCCn1nnnc1[C@H](c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1 95566589 IDKRIQMEOGCYLU-QFIPXVFZSA-N 442.970 4.173 0 3 IIAF CN(N/C=C1\C=Nc2ccccc21)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl 103979963 XWUPWSWDTQVZIC-ZRDIBKRKSA-N 430.270 4.376 0 3 IIAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 772953 CGDDSHZDVKMOFA-XVSDVWIESA-N 425.287 4.111 0 1 IIAF CC(=O)Nc1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1Sc1ccc(C)cc1 2923141 LNBFXCVGIUTEPJ-UHFFFAOYSA-N 446.576 4.462 0 1 IIAF CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nc(-c2ccccc2)cs1 3788954 QRDCGUPZMDVPDA-LJQANCHMSA-N 439.562 4.219 0 1 IIAF CCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4055257 USWDRRGAIYOQFL-UYAOXDASSA-N 446.931 4.374 0 1 IIAF O[C@@H]1CCN(Cc2ccc(Br)cc2)C[C@H]1N1CCC(c2ccccc2)CC1 22940520 JFAILNOJNZLKRI-DHIUTWEWSA-N 429.402 4.264 0 1 IIAF Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)cc1 26772174 SXXXIGSAYLWYKZ-SQHAQQRYSA-N 435.527 4.361 0 1 IIAF biogenic N[C@@H](CC1CCCCC1)[P@](=O)(O)C/C(=C\c1ccc(Br)cc1)C(=O)O 27102219 UUKCZAOMOHMMFV-IUYQLWOBSA-N 430.279 4.443 0 1 IIAF O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccc(O)c2)CC1 34802140 OWTHNZCKZNYDHG-UHFFFAOYSA-N 427.548 4.326 0 1 IIAF C[C@H](Nc1c(-c2c(F)cc(F)cc2F)c(Br)nc2ncnn12)C(F)(F)F 35090939 MVGKINXSKJIPJA-YFKPBYRVSA-N 440.145 4.334 0 1 IIAF CCCCOCCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085580 WBJKQOLDANTQHX-JOCHJYFZSA-N 436.508 4.459 0 1 IIAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCc3ccccc3Cl)c2cc1OC 82131420 ARITZNQOYBKXEX-OAHLLOKOSA-N 442.947 4.121 0 1 IIAF Cc1ccc(F)c(-c2cccc(C(=O)Cc3cnccc3[C@@H]3C[C@H](C)[C@H](O)[C@H](N)C3)n2)c1 96177715 NRCMUBBURNHCNN-SNHOVUARSA-N 433.527 4.218 0 1 IIAF CC1=N[C@H]2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccccc3)C[C@@H]2O1 96284554 WYMYQEHQOIOBNL-GMAHTHKFSA-N 432.499 4.083 0 1 IIAF COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1[C@@H]2CC[C@@H]1CC(O)(c1ccc(Cl)cc1)C2 101415127 MTXWKGLTAQEMIN-DYZUWXGSSA-N 425.956 4.285 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1C[C@@H]2C[C@@H]([C@@H]1C)C2(C)C 104495398 MVLSULYKBUZNJW-WOMFIZLGSA-N 438.612 4.326 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc3ncccc3c2)c2cc[nH]c2c1=O 146392865 KBERIAMOVOHZDC-UHFFFAOYSA-N 445.500 4.278 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3C)C2)cc1 169709360 ZOQBOPXDOWHBTL-LAUBAEHRSA-N 444.526 4.090 0 1 IIAF CCc1[nH]c(=O)c(Cc2cc3cc(OC)ccc3nc2NC)c2cc(OC)c(OC)cc12 201591892 HKWJSECIAGWHAV-UHFFFAOYSA-N 433.508 4.297 0 1 IIAF CS(=O)(=O)Nc1cccc(-n2c(/C=C/c3ccc(F)cc3)nc3ccccc3c2=O)c1 221156651 BOSCSMXJAILZNQ-SDNWHVSQSA-N 435.480 4.067 0 1 IIAF O[C@](CSc1nnc(-c2ccccc2)[nH]1)(Cn1cncn1)c1ccc(Cl)cc1Cl 299854850 AMIQGSKNRMJOFK-IBGZPJMESA-N 447.351 4.050 0 1 IIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cccc(C(F)(F)F)c2[nH]1 586945769 LMIYUFYHKDZLMT-ZDUSSCGKSA-N 439.459 4.014 0 1 IIAF O=C(Nc1ccc(Cc2nc3nc(Cl)c[nH]c-3n2)cc1)c1ccc(Br)o1 587008252 RLGIYLMTTYAEHE-UHFFFAOYSA-N 432.665 4.157 0 1 IIAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c[nH]c(=N)[nH]c-2n1 587119729 VJSIKHLXQNKTNO-QMMMGPOBSA-N 448.478 4.045 0 1 IIAF C[C@]1(c2ccc(S(C)(=O)=O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333907 OAMULIIWDVPUJZ-JTHBVZDNSA-N 444.455 4.348 0 1 IIAF CN1CCC[C@H]([C@@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587345596 QFBPNPMUTANUDG-RZPFDVGOSA-N 446.478 4.049 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](CNC(=O)OCC1c3ccccc3-c3ccccc31)O2 587384941 AITGZABOXXKXOU-MRXNPFEDSA-N 428.488 4.450 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(C(=O)c3ccc(F)cc3)CC2)N1 587735102 PBRVKWPVVDKINI-ZDUSSCGKSA-N 435.312 4.393 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CSc1nc2ccccc2[nH]1 587869312 GLPDTMAFOGHDSF-UHFFFAOYSA-N 433.415 4.281 0 1 IIAF O=C(c1ccccc1NS(=O)(=O)c1cccs1)n1nc2cc1Oc1ccc(F)cc1-2 587874840 DBPCLVIWPJUKBD-UHFFFAOYSA-N 441.465 4.346 0 1 IIAF COC(=O)[C@H]1CCN(Cc2ccccc2)C[C@]12NCCc1cc(-c3ccccc3)ccc12 962666473 JYSCJXBWJDSQLZ-IXCJQBJRSA-N 426.560 4.390 0 1 IIAF CCN1C(=O)[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2cc(F)ccc21 962951383 GUWJVNPZJFCLGW-QFIPXVFZSA-N 434.433 4.106 0 1 IIAF COc1ccc(C2=COc3c(ccc(OC)c3OC)[C@]23NCCc2ccc(O)cc23)cc1 963351353 GPUOVPVURMZNEX-AREMUKBSSA-N 431.488 4.241 0 1 IIAF CC(C)(C)c1cc(=NC(=O)Nc2ccc(Oc3ncnc4n[nH]cc34)c(Cl)c2)[nH]o1 1857546063 WISGPKRTSVGXJM-UHFFFAOYSA-N 427.852 4.150 0 1 IIAF COc1ccc(CN(c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1857653477 WVJBHYJSRUBAQG-UHFFFAOYSA-N 441.505 4.106 0 1 IIAF CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1 1857654489 VKFLLNZFXUXORW-UHFFFAOYSA-N 444.366 4.245 0 1 IIAF CCOC(=O)C(=O)Nc1ccc2nc(NC(=O)c3cc4cc(CC)ccc4[nH]3)sc2c1 1911571638 LAAVWKLFDUECBS-UHFFFAOYSA-N 436.493 4.094 0 1 IIAF CC(=O)c1ccc(-c2cnc3c(NC=O)cc(-c4ccc(C(=O)NC5CC5)cc4)cn23)cc1 61906474 RPTZGHPPNIBKTE-UHFFFAOYSA-N 438.487 4.331 0 3 IIAF COc1ccc(N[C@@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)c2ccccc2O)cc1 3846553 UOJRAOAJNDWHKO-FQEVSTJZSA-N 444.487 4.385 0 1 IIAF biogenic Cc1c(O)c(Cc2c(O)c(C)c(O)c3c2OC(C)(C)CC3=O)c(O)c(C(=O)C(C)C)c1O 14585764 GQIQUTPIUVZUFJ-UHFFFAOYSA-N 444.480 4.005 0 1 IIAF biogenic Cc1ccc(/C=C/S(=O)(=O)NCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 15269891 WADQGOCHLKZPTC-FOCLMDBBSA-N 436.533 4.103 0 1 IIAF CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26502692 CZHGSNWZXTVGFC-ZVSVDHOESA-N 436.589 4.069 0 1 IIAF CCOc1c(Cl)cc(Cl)cc1CNCCCNc1nc2ccsc2c(=O)[nH]1 28332389 ZCCCKVZKANNHFV-UHFFFAOYSA-N 427.357 4.282 0 1 IIAF CN(Cc1ccccc1)C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 28571500 LRLSGOVHRYWCKO-WOJBJXKFSA-N 434.458 4.276 0 1 IIAF Cc1ccccc1[C@@]1(O)CCCC[C@H]1N1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1 38147536 YOPNTSIGLQHKEH-XFAFFCHDSA-N 436.571 4.260 0 1 IIAF COc1cc(/C=C/COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 40936620 OKHHAEQUDSFLJJ-XBLVEGMJSA-N 444.480 4.008 0 1 IIAF Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4C(F)(F)F)s3)cc12 49089636 DENRRAMLWBYAGF-AWEZNQCLSA-N 432.475 4.391 0 1 IIAF C[C@@H]1CNc2c(NC(=O)CCC3CCCC3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82212318 WGDRPEPQIHRBTQ-QGZVFWFLSA-N 446.551 4.107 0 1 IIAF OC[C@H](CN1Cc2ccc(Cl)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1 89455446 KAVSHSNHZGLMBP-FQEVSTJZSA-N 429.923 4.176 0 1 IIAF CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1c(F)cccc1F)S2 95556685 LFXUVASFWMONBG-OFNOZLENSA-N 443.519 4.264 0 1 IIAF CCn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccccc21 95562066 GCOCFMIBUNXMNT-QGZVFWFLSA-N 435.959 4.000 0 1 IIAF Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 95874179 ZJACNHKRKAUMGK-QKDODKLFSA-N 441.575 4.122 0 1 IIAF Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(F)cnc3Cl)c2cc1F 103249814 ZYSBRILZRARYNA-UHFFFAOYSA-N 429.810 4.378 0 1 IIAF Cn1ccc2ccc(N(C[C@@H](O)Cn3c4ccccc4c4ccccc43)S(C)(=O)=O)cc21 148512282 BRDBFSDHZVOKRX-FQEVSTJZSA-N 447.560 4.113 0 1 IIAF O=C(Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccccc1Cl 203005126 VRZSPHKSNSUGOO-UHFFFAOYSA-N 433.697 4.489 0 1 IIAF CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C 255275797 WHCOCCNOFIUMOT-FOYJZURGSA-N 434.661 4.445 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c1 299883909 SEFJIZVPJGMXIP-KGSLCBSSSA-N 442.943 4.250 0 1 IIAF CC(=O)Nc1cccc(CNC(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1 473095903 XWJBKWASHCYSFJ-DEOSSOPVSA-N 439.519 4.245 0 1 IIAF Cc1ccccc1N1CCOc2cnc(NC3CCN(c4ccnc(Cl)c4)CC3)nc21 473117373 YZZHGHAMABZSAP-UHFFFAOYSA-N 436.947 4.445 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587111328 AGWCFMUOYQWFKB-QGZVFWFLSA-N 427.329 4.303 0 1 IIAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc3c(cc2[nH]1)OCCCO3 587167056 GOMMIYZIMKCKLQ-UHFFFAOYSA-N 445.497 4.393 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cn(-c4ccc(F)cc4)nc1-c1cn(C)nc1C)[C@@H](C2)C3=O 587426564 DQEKOZWRXCWEQQ-BVZFJXPGSA-N 444.466 4.218 0 1 IIAF C[C@@]1(CCC(=O)c2ccc(S(C)(=O)=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532174 NTNGVKLKCWXHOK-XMMPIXPASA-N 426.534 4.356 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cncc(I)c1 587567957 GDIGJIZVTUCGMC-VQIMIIECSA-N 445.212 4.095 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H]([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)COC1(C)C 587585814 GPKAFSFJQDLIMW-FQELHTAISA-N 441.480 4.094 0 1 IIAF CC(=O)C[C@@]1(C(F)(F)Br)N[C@H](C)Cc2cc(Br)c(F)cc21 587702143 DEJBNSYUVQANOS-FUXBKTLASA-N 429.074 4.285 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc(-c3cc(C=O)ccn3)c2)N1 587772866 PIIDNPNCGMNXIH-GTJPDFRWSA-N 426.289 4.481 0 1 IIAF COc1cc2cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(O)nc2cc1OC 587777696 IXSCXEDRUURLEJ-SBKAZYGRSA-N 447.304 4.483 0 1 IIAF N=C(NN[C@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccccc1Cl)c1ccccn1 653863961 MLEPEHPCKKCVIP-JOCHJYFZSA-N 444.926 4.355 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3ccc(-n4cccn4)c(Cl)c3)N12 962669765 QICTZKLNKOXFQZ-ZJSXRUAMSA-N 432.911 4.262 0 1 IIAF CC(C)c1nn(C)c2c1[C@H](c1ccc(C(F)(F)F)cc1I)NCC2 962918320 IENPAKIGYRWNBB-INIZCTEOSA-N 449.258 4.402 0 1 IIAF COc1cc([C@@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)ccc1S(=O)(=O)C(F)F 963098639 IVUYEKODIQUKBG-BTYIYWSLSA-N 425.472 4.115 0 1 IIAF CO[C@H]1C[C@H](Oc2cc3c(c(-c4cc(F)c(OCCCC(=O)O)c(F)c4)c2)OCO3)C1 1857651432 FSHCGBQQXWCCFE-HDJSIYSDSA-N 436.407 4.160 0 1 IIAF O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1CCN(c2ccccc2Cl)CC1 1911581877 LRGSUAGMMWSFMF-ZIIYYELXSA-N 444.019 4.054 0 1 IIAF COc1cc(C[C@H](C)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)cc2c1OCO2 2356665931 GWZDZIFPYFLHJK-RBZFPXEDSA-N 426.387 4.002 0 1 IIAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc32)c1 2356867877 WXAJBOSRCYJPAX-RZUBCFFCSA-N 436.625 4.303 0 1 IIAF CCC[C@@H]1NC(=O)c2cc3ccccc3cc2-n2c1nc1cc(OC)c(OC)cc1c2=O 61921263 XVUWOGABRJDRAF-SFHVURJKSA-N 429.476 4.141 0 3 IIAF O=C(O)C[C@H]1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21 1909819 RQMPMSIEFFKLGD-LJQANCHMSA-N 432.524 4.002 0 1 IIAF C[S@@](=O)c1ccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1 13443528 BZUPVDKJCJGJBP-PMERELPUSA-N 431.577 4.029 0 1 IIAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)c(OC)c1 19631962 IWVDPLLOKQNAKK-QFIPXVFZSA-N 440.540 4.007 0 1 IIAF Nc1n[nH]c2c1S(=O)(=O)c1cc(Cl)ccc1N2c1ccc(Br)cc1 40937827 UGXQFPVKILKLSW-UHFFFAOYSA-N 425.695 4.024 0 1 IIAF CNS(=O)(=O)c1cccc(NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)c1 43102217 PDKLJIBHLYFTHJ-UHFFFAOYSA-N 432.571 4.072 0 1 IIAF Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC[C@@H](C)C(=O)S3)c(Br)c1 66167165 UGZLJTSVUVWMNC-LLVKDONJSA-N 441.372 4.239 0 1 IIAF CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 82150556 WUJMFFPFDUJYOK-UHFFFAOYSA-N 441.575 4.386 0 1 IIAF COc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1 96274062 JGGNOFDCJIHVTK-UHFFFAOYSA-N 431.496 4.133 0 1 IIAF CCn1c(=O)n([C@@H]2CCN(C[C@@H]3CCCCC34CCCC4)C[C@H]2CO)c2ccccc21 96900232 HSUWLRQQCMCITA-FDFHNCONSA-N 425.617 4.429 0 1 IIAF Cc1c(CC(=O)O)c(-c2ccc(=O)[nH]c2)nn1C(c1ccc(F)cc1)c1ccc(F)cc1 96922299 MDKBFWJCDDYGTC-UHFFFAOYSA-N 435.430 4.090 0 1 IIAF COc1ccc([C@H]2/C(=C(\O)OC3CCCCC3)C(C)=Nc3ncnn32)c(OC)c1OC 103531167 GHTMYFHSBXMQHQ-KOXKPCSVSA-N 428.489 4.118 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@@H](c5ncc(C(F)(F)F)[nH]5)[C@@H]3O4)ccnc2N1 207795915 YMGZUMOBORQSGI-RCCFBDPRSA-N 428.370 4.143 0 1 IIAF CC(=O)N1CCC(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 220345908 XQDDBZKIMWSIBE-UHFFFAOYSA-N 445.498 4.464 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cnc(OC[C@H]4CC4(F)F)cc3C)C2)cc1 261120544 JLDTVBDAHLEODL-SCWSEQNSSA-N 445.510 4.279 0 1 IIAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1 586941044 NDYTUCSJDWSMQV-VOTSOKGWSA-N 442.285 4.002 0 1 IIAF Cc1c(-c2nc3cc(I)ccc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029699 SHMZJKWUUSIWNE-UHFFFAOYSA-N 448.289 4.317 0 1 IIAF O=C(O)/C=C/C1=COc2ccc(F)cc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587568674 IIXWXBOMDCAFQK-NYYZCNNJSA-N 446.386 4.306 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCOc2ccccc2C(N)=O)N1 587750591 UUASRPLZIRXEDB-ASSNKEHSSA-N 435.337 4.296 0 1 IIAF COc1ccc(CNC(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587757952 VQKZFPUOIGCAJP-ZSEKCTLFSA-N 435.337 4.053 0 1 IIAF Clc1ncc(I)c2nc(COC/C=C/c3ccccc3)[nH]c12 587780881 KXUBKFLVCSWRSK-QPJJXVBHSA-N 425.657 4.446 0 1 IIAF CCOC(=O)COc1cccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587796997 UYBOELOXWZFSMT-YEJXKQKISA-N 436.321 4.328 0 1 IIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc(N)cc3)ccn2)CC1 653727924 ONUKKSGYYNTYEV-YBXDKENTSA-N 428.580 4.496 0 1 IIAF COC(=O)[C@]1(CC(=O)c2c(Cl)ccc(F)c2Cl)NCCc2cc(C)c(F)cc21 962148104 QZRCCLQYFNRBFS-HXUWFJFHSA-N 428.262 4.367 0 1 IIAF CCOC(=O)C[C@@]1(c2cccnc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962633226 GGZDNMXRKYELMY-RPLLCQBOSA-N 427.548 4.025 0 1 IIAF O=S(=O)(NC1CCN(CCOc2cccc(-c3ccccc3)c2)CC1)c1ccccc1 1857647615 CDKFNPKUXVJFSA-UHFFFAOYSA-N 436.577 4.175 0 1 IIAF O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=N[C@H]1CCC(=O)N1CCCCC1 1857769189 SWWRSEARWUEREQ-FQEVSTJZSA-N 427.907 4.430 0 1 IIAF Cc1ncn(C)c1-c1n[nH]c([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2)n1 1911585467 PNQIQHHNPPBBTK-WMLDXEAASA-N 446.477 4.331 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4207122 PTQBPXNXFFXWON-XZYOPWHXSA-N 442.943 4.250 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](CO)[C@H](C)CC)cc1 4208017 YGQQYLYVEICUHL-XWZAUIMXSA-N 444.959 4.354 0 1 IIAF COc1ccc([C@@H]2[C@H](C(=O)N3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 9776174 BBEZFGQDGSODMT-JWQCQUIFSA-N 448.563 4.167 0 1 IIAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCN(C)C 13863466 WKGDJVQGCMFBLM-FCHUYYIVSA-N 439.600 4.487 0 1 IIAF CN1CCN([C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CC1 22859381 OXHRDUFEBLJRIY-JWLDDNKLSA-N 441.704 4.000 0 1 IIAF CN1CCN([C@H](CN2CCN(Cc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1 28646090 MQIVRDHELFCOQZ-MUUNZHRXSA-N 446.614 4.085 0 1 IIAF c1cc2oc(CCCCc3cc4cc(C5=NCCN5)ccc4o3)cc2cc1C1=NCCN1 28870123 RWPQQVPECAZMMI-UHFFFAOYSA-N 426.520 4.444 0 1 IIAF Cc1cc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc2o1 34186867 XKTCRHODWQUSIJ-UHFFFAOYSA-N 442.585 4.047 0 1 IIAF CCOc1cc2c(cc1OC(C)=O)CC(=O)C[C@H]1[C@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12 40454421 HGZOAMZNFYSFAH-WPMHCKOESA-N 428.525 4.368 0 1 IIAF CCCCN(Cc1ccccc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40916141 HTECLVGPBIKBCN-JOCHJYFZSA-N 434.918 4.400 0 1 IIAF CCN1CCC[C@H](N2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1 73219337 IQJWKDBLIXZGGV-IDISGSTGSA-N 446.570 4.395 0 1 IIAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OCCc4ccccn4)cc3)co2)cc1 82069885 CKOJQQZNRBYASI-UHFFFAOYSA-N 441.487 4.375 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1F 82197107 SILMGHPEKLOYQH-JUADFYSCSA-N 438.543 4.027 0 1 IIAF COc1ccc(OC)c(CN(C(=O)CF)c2ccccc2S(=O)(=O)c2ccccc2)c1 84689775 RPURQPRZKZKJCN-UHFFFAOYSA-N 443.496 4.039 0 1 IIAF O=C(O)[C@@H]1CSc2c(-c3c[nH]c4ccccc34)c(Cc3ccc4c(c3)OCO4)cc(=O)n21 84714725 LPWHUTBTUHHFDJ-SFHVURJKSA-N 446.484 4.048 0 1 IIAF COc1ccc(NC(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3cccc(OC)c3)cc2)cc1 100101489 XUMZYGJAIMFJBO-QEIWAGNOSA-N 429.520 4.343 0 1 IIAF CCCCOC[C@@H]1CC(c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)=NO1 103203715 VPSWFKXTQBRUBP-INIZCTEOSA-N 431.439 4.236 0 1 IIAF CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC2c3ccccc3C1c1ccccc12 103228191 NMXAQLCLRNMFQA-DYXSIQFUSA-N 441.527 4.280 0 1 IIAF CN(C)Cc1ccccc1CNC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166967011 KXSVZLXHBVIQLL-UHFFFAOYSA-N 428.536 4.226 0 1 IIAF CCc1ncc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)nc1NCC1CCOCC1 169703808 MTJQOIOCNIVMQU-CALCHBBNSA-N 445.011 4.275 0 1 IIAF CO[C@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1 169706649 KUMIVUZAYASXOI-SFHVURJKSA-N 429.528 4.458 0 1 IIAF Cc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(NCCCCO)n1 204916634 JNKSWTFECGVZCV-UHFFFAOYSA-N 428.968 4.475 0 1 IIAF Nc1ncnc(N2CCN(Cc3cc(Cl)c(Cl)cc3O)CC2)c1-c1ccc(F)cc1 218673670 RXLYPPSAPOEZIY-UHFFFAOYSA-N 448.329 4.200 0 1 IIAF Cc1cccnc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@@H]2C 225976880 ZLYMBLCBXFXHPR-GFCCVEGCSA-N 435.837 4.402 0 1 IIAF CC(C)[C@H](C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)c1ccccc1 299822596 AOKPZQUQEQBWEL-QFIPXVFZSA-N 448.548 4.256 0 1 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299874964 CGDDSHZDVKMOFA-SOVGHPHASA-N 425.287 4.111 0 1 IIAF O=S(=O)(c1ccccc1)c1cc2c(nc1O)-c1cnn(-c3cccc(Cl)c3)c1CC2 473081312 CCLGPUYFCKNHDX-UHFFFAOYSA-N 437.908 4.225 0 1 IIAF COc1ccc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c2n1 586968723 VDWHRPJPZHUOJY-UHFFFAOYSA-N 427.917 4.278 0 1 IIAF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(I)cnc3[nH]2)c1 587049680 DKFWNOSWCLJZGK-UHFFFAOYSA-N 440.672 4.477 0 1 IIAF COc1cc2c3c(c1)O[C@H]([C@H]1COC4(CCCCC4)N1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587434736 AEIWZXFPUYYVEF-FVJLSDCUSA-N 429.513 4.108 0 1 IIAF COc1ccc(Br)nc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547218 PZXMBDNBCUKUMV-OXQOHEQNSA-N 428.238 4.261 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(C(=O)c1ccc(F)cc1)CC2 587570493 LCFGMQRSYBQUGZ-OAQYLSRUSA-N 433.435 4.168 0 1 IIAF C[C@]1(CCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582928 PMILGAHZNCDFPB-QFQXNSOFSA-N 443.455 4.189 0 1 IIAF CCOC(=O)C[C@@]1(COc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598804 YNULHLQHVYVLJZ-DHLKQENFSA-N 434.444 4.125 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(NCc3ccccc3)nc2)N1 587739344 ASEVVUFSWRFOGR-XCLFUZPHSA-N 427.321 4.614 0 1 IIAF CCOC(=O)CCC[C@@]1(c2ccc(Br)cc2)NCCc2c(C(=O)O)cccc21 963121647 KJYXVCHYKOGJIO-QFIPXVFZSA-N 446.341 4.270 0 1 IIAF COc1cc(C(=O)OCc2c(OC(C)C)ccc3c(C)cc(=O)oc23)cc(OC)c1OC 1857615190 KIMFKSRNKGHGLK-UHFFFAOYSA-N 442.464 4.271 0 1 IIAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 2356309136 CDQLZEUSKPOJPK-FBLLAGFSSA-N 449.595 4.138 0 1 IIAF C[C@H](CC[C@H](O)[C@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356322292 NRDKNLGDNLHWHG-OJZAMXTASA-N 436.633 4.229 0 1 IIAF CCCN(CC1CC1)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1 11152002 FYBZVKLCZICSHH-UHFFFAOYSA-N 437.569 4.079 0 3 IIAF O=S(=O)(Nc1ccc2[nH]cc(C[C@@H]3CCCN3)c2c1)c1ccc(Br)cc1 13607633 MCMCQTRQPVYKPN-HNNXBMFYSA-N 434.359 4.026 0 1 IIAF COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cn1 13780918 NBPINIBREWXSRV-UHFFFAOYSA-N 428.279 4.450 0 1 IIAF O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C1CCN(Cc2ccccc2)CC1 34802350 UHYXERRLBRDGAY-UHFFFAOYSA-N 425.532 4.147 0 1 IIAF N=C(N)Nc1ccc(OCCCCCOc2ccc(NC(=N)N)c(Cl)c2)cc1Cl 45201550 DZKKOVCFJHRYIE-UHFFFAOYSA-N 439.347 4.232 0 1 IIAF Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1cc(OCCN3C4CCC3CC4)ccc1C2=O 49070165 WBLMHURFHUCHAL-UHFFFAOYSA-N 430.483 4.082 0 1 IIAF O=C(N[C@H](CO)c1ccccc1)C1=NC=C(C2=C(c3cccc(C(F)(F)F)c3)CN=N2)C1 89469252 ACEVVSUUULEVAL-HXUWFJFHSA-N 440.425 4.461 0 1 IIAF COc1cc(OC)c([C@@H](CC(=O)N2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 95582214 MZOZONZZJSCTMH-LPHOPBHVSA-N 441.524 4.222 0 1 IIAF Cc1cccc2nc(CSc3ncnc4[nH]cnc34)n(-c3ccccc3Cl)c(=O)c12 114476925 HTIJYCXXPTXUPT-UHFFFAOYSA-N 434.912 4.306 0 1 IIAF CC(C)C[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1cccnc1 207739388 XARTZWCZXFNEGB-IBGZPJMESA-N 430.499 4.238 0 1 IIAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)Nc4cnn(C)c4)CC3)cc12 226086344 HZFFZBYHACEEHO-UHFFFAOYSA-N 446.486 4.432 0 1 IIAF COc1nccc2c([C@@H]3c4ccccc4C=CN3S(=O)(=O)Cc3ccccc3)c[nH]c12 299866094 VFOZAWBXKXNOQW-QHCPKHFHSA-N 431.517 4.477 0 1 IIAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)c1 586930655 ODIQRRTZCHRTBO-UHFFFAOYSA-N 433.533 4.491 0 1 IIAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(F)c(F)c(Br)cc3[nH]2)cc1 586948905 VBHOQWWOGVAMAR-UHFFFAOYSA-N 430.274 4.421 0 1 IIAF O=S(=O)(c1ncccc1-c1nc2c(OCc3ccccc3)cccc2[nH]1)C(F)(F)F 587126620 DHGAFLGGIITVQO-UHFFFAOYSA-N 433.411 4.497 0 1 IIAF Cn1cc([C@]2(c3ccccc3O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1 587338470 CMZAZASGAHWTGY-UKILVPOCSA-N 430.435 4.273 0 1 IIAF COC(=O)C(=O)C[C@]1(c2cccc(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353657 RPMNJTCJHZUDFX-ZEQKJWHPSA-N 448.446 4.226 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1c(OC)cc(OCCCC(=O)O)cc1OC)CC2=O 587477576 DACNGIGFGZETGR-OAQYLSRUSA-N 444.480 4.312 0 1 IIAF Cc1nc(O)c(Br)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542977 ZLJIPROAQZJEFM-UTKZUKDTSA-N 442.265 4.441 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OC(F)(F)C(=O)O)c1 587556941 PNBJZXDRKOKPJS-FXAWDEMLSA-N 428.343 4.151 0 1 IIAF COC(=O)C[C@@]1(Cc2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557889 PPLYPLGDZIPDQH-ZJSXRUAMSA-N 440.398 4.177 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(C(F)(F)F)cccc12 587558043 UWFSHUCJNSGOIO-IERDGZPVSA-N 427.334 4.220 0 1 IIAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Br)cc3)c(C(=O)C(F)F)c2c1 587650464 WZHLOPJFVMWAEZ-UHFFFAOYSA-N 428.254 4.449 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)cc(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587733738 SHRGLSKOVNYDSZ-DGIBIBHMSA-N 428.248 4.207 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(Cc3ccc(F)cc3)nn2)N1 587734566 OBNZTSRATOFUJM-MPBGBICISA-N 433.300 4.165 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587806357 IBGULVKYMPJALF-FTFVXWMISA-N 434.305 4.337 0 1 IIAF O=C(c1nc(-c2ccccc2)no1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1 653736187 XIJKMVFMGVVKMJ-UHFFFAOYSA-N 432.524 4.016 0 1 IIAF CSc1ccccc1[C@@]1(C[C@@H](C)CC(=O)O)NCCc2ccc(C(=O)N(C)C)cc21 962927319 QEZDGVZLHSOVIT-UPCLLVRISA-N 426.582 4.001 0 1 IIAF COc1ccc([C@]2(CC(C)(C)C(=O)O)N[C@H]3CC[C@@H]3c3ccc(OC)cc32)c(OC)c1 962995232 MPIMNXBRWAIIME-QLWBXOBMSA-N 425.525 4.306 0 1 IIAF Cc1nc2ccc(Cl)cn2c1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963141861 JWMHAFYOGRSZPX-BBRMVZONSA-N 448.932 4.088 0 1 IIAF COc1ccc2c(c1OC)[C@@]1(C[C@@H](C)N[C@@H]3CCCC[C@H]31)N(C(=O)c1ccccc1N)CC2 963144386 RZYUMEOLDNQZQH-ZTTZPIBDSA-N 449.595 4.120 0 1 IIAF CCOC(=O)c1ccccc1[C@]1(C(C)(C)CC)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963466677 DOADWBGLHCSHAI-CPJSRVTESA-N 425.525 4.156 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(F)cc3F)C2)n1C 1772585343 XIHOJUYAGODVFH-JTSKRJEESA-N 445.539 4.419 0 1 IIAF CCCOc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC 1857749717 BPQAFMPCMVIARX-UHFFFAOYSA-N 436.390 4.216 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]2(O)C[C@@H](C)CN[C@H]12 2356495652 ZHFCFFSSVSIEIR-XUVSWXCCSA-N 431.661 4.338 0 1 IIAF CCOC(=O)[C@H](Cc1ccccc1)C[P@@](=O)(CNC(=O)OCc1ccccc1)OC 205855375 PMFQGWTZFMZULH-KEEVHDRGSA-N 433.441 4.217 0 3 IIAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccoc2)cc1 4075476 NXJXZKNIORDGQO-ZCYQVOJMSA-N 447.535 4.195 0 1 IIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccnc2)[C@@H]1c1c[nH]c2ccccc12 9560831 UCTGPHMJWBLIJD-ZEQRLZLVSA-N 440.503 4.129 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CC(=O)NCCCCCCN 13604390 RXAFJWIZUJBWDA-YWBWYGPRSA-N 428.617 4.005 0 1 IIAF Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@H](Cc4ccccc4)C(=O)O)c(C)c3cc12 16031662 ZZRPDWGAWRQBIP-OAQYLSRUSA-N 447.487 4.209 0 1 IIAF biogenic NC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CCC(c2nsc3cc(F)ccc23)CC1 26499416 QIPYUWJXXSEQGT-OAQYLSRUSA-N 439.556 4.418 0 1 IIAF CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1 28137006 PGWYCWWVRQAMRF-UHFFFAOYSA-N 437.945 4.270 0 1 IIAF COC(=O)c1ccsc1N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3 29568853 HILOWXKTDNFWGP-CYBMUJFWSA-N 435.505 4.049 0 1 IIAF CCC[C@H](C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)n1 45201834 HRKKDVOYJFIZRN-RXVVDRJESA-N 427.593 4.407 0 1 IIAF O=C(c1cccs1)N1C[C@@H](O)[C@@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(Cl)cc1 72134896 DTUWFWFHFNQHKM-CEXWTWQISA-N 428.945 4.060 0 1 IIAF COc1cc2nc(NCCCCCO)nc(NCc3ccccc3Cl)c2cc1OC 82137863 SUUQBBPXFQDFKT-UHFFFAOYSA-N 430.936 4.487 0 1 IIAF CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82219844 XSHSYNCTPFTPBZ-CPQAJJPPSA-N 446.657 4.479 0 1 IIAF O=C(/C=C/C1CCCCC1)N[C@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 84672329 GQQDYSOTWSQPNQ-BOLDSZDNSA-N 435.808 4.317 0 1 IIAF O=C(O)C[C@H](NC(=O)c1cc(O)n(-c2ccccc2)n1)c1ccc(Oc2ccccc2)cc1 101564353 UWCGPCOXCQQXTF-NRFANRHFSA-N 443.459 4.316 0 1 IIAF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 137726019 GBASRNPKZKITEM-SUPNWKDWSA-N 434.661 4.301 0 1 IIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(=O)OC(C)(C)C)cc3)oc2c1 139367867 LTHCKKAQKKPUJK-HNNXBMFYSA-N 449.507 4.466 0 1 IIAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H]2OC[C@@]2(CCCCc2ccccc2)C[C@H]3[C@H]1C5 169289980 XGNOSTNMNVXBPR-YLYQZVRXSA-N 431.576 4.469 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3ccc(C(=O)OC)cc3[nH]2)[C@H]1c1ccccc1Cl 587062203 FTZPGFVRXTZLOC-HRAATJIYSA-N 441.915 4.097 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1 587077242 SLKZVJMHIHAYCN-HNNXBMFYSA-N 434.677 4.382 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(CO)ccc4[nH]3)cc2)c1C(F)(F)F 587115313 SMCWTOCQGFWSSL-UHFFFAOYSA-N 430.386 4.103 0 1 IIAF Nc1cc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)ccc1CC(=O)O 587249354 JBBIDDBZYAZAFM-UHFFFAOYSA-N 430.180 4.100 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(Br)ccc1OCC(C)(C)O)[C@@H](C2)C3=O 587417490 LDNDCZLFFQWTJB-MGPUTAFESA-N 433.298 4.096 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OCC)c(CN3CCOCC3)c1)CC2=O 587474852 KLNFNEYBRQLOJZ-AREMUKBSSA-N 439.552 4.456 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(C(F)(F)F)ccc12 587543978 DCFRNULIGVPMLL-UWJYYQICSA-N 427.334 4.220 0 1 IIAF Cc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1CC(=O)O 587577500 NZMBISLEAYIRQT-WIOPSUGQSA-N 429.428 4.443 0 1 IIAF CC1=C[C@@]2(CC(=O)N1Cc1ccccc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582672 MWVCRDQRNOMFAV-OZXSUGGESA-N 427.456 4.429 0 1 IIAF CCOC(=O)Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1-c1cc(F)c(Cl)nc1Cl 587649416 JDFOJHVFIGHOHX-UHFFFAOYSA-N 445.299 4.185 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3cc(C)nc(SC)n3)c(=O)c3ccccc23)c(O)c1 587669371 IYOLRHVIYNWARF-UHFFFAOYSA-N 447.564 4.425 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCCN2CCCC2=O)N1 587768474 VGWOELFRBSJAAA-JLCFBVMHSA-N 447.348 4.213 0 1 IIAF CC1(C)N(Cc2ccccc2)CCC[C@]12N[C@@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962647895 YZPUYWULJLWPEU-NFBKMPQASA-N 448.485 4.454 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(C[C@@H]3CCO[C@@H]31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682278 WCRHTMIQGZUETA-JFJYTDJESA-N 447.453 4.425 0 1 IIAF COc1ccccc1CNC(=O)C[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962698824 CRMPOYNRRBHSIP-KOSHJBKYSA-N 428.573 4.120 0 1 IIAF Cc1c(O)ccc2c1[C@@](C)(c1ccc(Br)cc1C(F)(F)F)N[C@H](C(=O)O)C2 963523374 HIRUDYQGWXWBJI-KBXCAEBGSA-N 444.247 4.344 0 1 IIAF COCCN(Cc1cc2cc3c(cc2nc1Cl)OCO3)C(=O)Nc1ccc(F)cc1 8617867 VJYSEJWWFBZTJB-UHFFFAOYSA-N 431.851 4.437 0 3 IIAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)cc1OC 767600 MFPUVOGQVDJCCX-ILBGXUMGSA-N 430.504 4.155 0 1 IIAF CCN1CCC(Nc2ccc3c(c2)/C(=C(\c2cccc(F)c2)c2ncc[nH]2)C(=O)N3)CC1 3820441 CYPOOUITBHWAKE-FCQUAONHSA-N 431.515 4.356 0 1 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4045329 VTETWVXWTRGBRL-FYYLOGMGSA-N 435.549 4.101 0 1 IIAF CC1(C)C[C@H](C(=O)N2CCOc3ccc(CN4CCc5ccccc5C4)cc3C2)CCO1 12213595 GGWPEIWHSUFYJM-JOCHJYFZSA-N 434.580 4.171 0 1 IIAF CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O 12358330 ZIUZYSIAUTXUHH-OAHLLOKOSA-N 425.403 4.177 0 1 IIAF Cc1cc2c(n1Cc1ccccc1)CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2 26720286 ZANBGVSCMZGOQG-UHFFFAOYSA-N 430.529 4.132 0 1 IIAF COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CCOCC1 34800128 DUCBKFANLUPMGX-UHFFFAOYSA-N 446.910 4.276 0 1 IIAF Cc1ccc([C@H]2c3c(-c4ccccc4)nn(-c4ccccc4)c3Nc3[nH]c(=O)[nH]c(=O)c32)cc1 40954715 IJYYNKYCCFYUCB-FQEVSTJZSA-N 447.498 4.462 0 1 IIAF c1ccc(CNCCCNC[C@H]2CCC[C@H](CNCCCNCc3ccccc3)C2)cc1 53098929 DEVRBOSLSZJYLW-NSOVKSMOSA-N 436.688 4.332 0 1 IIAF CN(C)C1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1 72179676 SQWOELHNEXCBOD-UHFFFAOYSA-N 448.571 4.048 0 1 IIAF Cc1nocc1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72185548 WIYGXCOAMOORCS-OAQYLSRUSA-N 444.457 4.381 0 1 IIAF COc1cc(F)ccc1Oc1ccc(OC(F)(F)F)cc1C(=O)Nc1cc[nH]c(=O)c1 143217876 GFDFBVYVIAOKEU-UHFFFAOYSA-N 438.333 4.466 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1Cc1c2n[nH]c1C(=O)NCc1cccnc1 261130562 LAASPRZCSGRTBU-QGKKGPLKSA-N 428.536 4.010 0 1 IIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 586946087 NRUGGBXLOUHIIS-AWEZNQCLSA-N 439.459 4.014 0 1 IIAF O=C(O)CSc1ncccc1-c1nc2c(OC(F)(F)F)cc(Br)cc2[nH]1 586966365 CMSDAKJJIXHTDL-UHFFFAOYSA-N 448.220 4.463 0 1 IIAF Nc1ccc(F)c(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 587142029 JQPHPCLOEFMIPI-UHFFFAOYSA-N 430.892 4.329 0 1 IIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(OC(C)C)c(Br)cc2[nH]1 587229433 ATEGLRGUEKWPEZ-KGLIPLIRSA-N 438.366 4.149 0 1 IIAF CCOC(=O)C[C@]1(C2CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360860 WWNKOOUKOLMCDB-ISKFKSNPSA-N 428.456 4.009 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)ccc1OCC(=O)OC)CC2=O 587457976 OXOXAJBEFYOQDS-IBGZPJMESA-N 449.297 4.366 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)c1ccc(Cl)cc12 587615082 VZYIEAAXTCIMJJ-DENIHFKCSA-N 442.876 4.080 0 1 IIAF Cc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(=O)n(-c2ccccc2)n1C 587770185 PONCLNDUVPCFAY-ODXCJYRJSA-N 430.321 4.010 0 1 IIAF Cc1nc(COc2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2)no1 587793738 KOWYJRNYAKKWHK-PRWKNARSSA-N 432.293 4.482 0 1 IIAF COc1ccc2c(c1)[C@](C)(C1=C3CO[C@@H](c4ccccc4)OC[C@@H]3ON1)N(C(C)C)CC2 962095453 YTFVEMVGBSGFIL-SKBVVQJISA-N 436.552 4.080 0 1 IIAF COc1cccc([C@@]2(c3ccccc3CN3CCCC3)NCCc3c(C(=O)O)cccc32)c1 963121720 LBGIDFULIVWKLS-NDEPHWFRSA-N 442.559 4.427 0 1 IIAF CC(C)c1ccc([C@@]2(CCCC(=O)O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963240275 YTDDITJXEFTKOD-ZEQKJWHPSA-N 432.520 4.456 0 1 IIAF COc1cc2ncnc(Oc3ccc(NC(=O)Cc4cnn(C(C)C)c4)cc3)c2cc1OC 1857644359 NBSJGOQFMTZZLZ-UHFFFAOYSA-N 447.495 4.398 0 1 IIAF CN1C[C@H](NC(=O)Nc2ccc(C(F)(F)F)cc2)C[C@H]1c1nc(-c2ccccc2)no1 2356300652 KXSWXFJGWFFRCY-SJORKVTESA-N 431.418 4.322 0 1 IIAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3C(=O)Nc3ccccc3)Oc3ccccc32)cc1 2356563490 GHXNMLMXQHEXRC-JTHBVZDNSA-N 443.503 4.296 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N1CCOCC1 770836 IVBZIALYRBVFRV-UKILVPOCSA-N 430.504 4.189 0 1 IIAF Cc1nnc(Sc2cc(C(=O)NCCCN3CCC(C)CC3)c3ccccc3n2)s1 3027439 CJHACZYYMVBNDW-UHFFFAOYSA-N 441.626 4.398 0 1 IIAF CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1cccc(O)c1 40499266 DFBGQGLHDQXMIG-ZBKJKTKLSA-N 438.612 4.471 0 1 IIAF CCC(=O)N(CCCCCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1 66113849 LOMRGEGRUSYKGO-UHFFFAOYSA-N 443.680 4.146 0 1 IIAF Cc1nc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)co1 72185513 PSTZAAKKPZCWKU-OAQYLSRUSA-N 444.457 4.381 0 1 IIAF O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cc(Cl)sc2Cl)CC1 73222615 OYNNNAYTIDCRDV-UHFFFAOYSA-N 439.430 4.295 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@@H](CO)N3)c1 95878729 RDRBRKCLJGPFFZ-RWUBSVTLSA-N 428.532 4.281 0 1 IIAF CCC[C@H](Oc1ccc(-n2cc(OC)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 96269695 YXYARMJKOQLONY-QFIPXVFZSA-N 437.496 4.006 0 1 IIAF Clc1cccc(CN2CCN(c3nc4ccccc4nc3Nc3ncccn3)CC2)c1 144511156 VRHFIOBMRAGCER-UHFFFAOYSA-N 431.931 4.139 0 1 IIAF CN(C)[C@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1 169706735 GIDODEPBXGRWBW-IBGZPJMESA-N 442.571 4.374 0 1 IIAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@H](N)CC2 199682412 SNEWAYMPYBRUPQ-DNQXCXABSA-N 432.605 4.030 0 1 IIAF CN(Cc1cn([C@H]2CCCC[C@H]2OC(=O)COc2ccccc2)nn1)CC1CCCCC1 254121269 ZVUCWUILNBVESF-BJKOFHAPSA-N 440.588 4.396 0 1 IIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@H](C)n2ccnc2)[C@@H]1c1ccccc1 299811616 KURCIUMHMKXRML-CUVLDTKSSA-N 447.535 4.326 0 1 IIAF CCOC(=O)c1cc2cc(N3CCN(C(=O)Nc4ccc(C(C)=O)cc4)CC3)ccc2o1 299822326 NIXMANJQIUWZHU-UHFFFAOYSA-N 435.480 4.166 0 1 IIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)o1 586923727 SQJZOPULICMRFJ-UHFFFAOYSA-N 436.415 4.168 0 1 IIAF Brc1cc(/C=C/c2nc3cncc(Br)c3[nH]2)cc2c1OCCO2 587000839 SEHBAWIDWNGSSL-OWOJBTEDSA-N 437.091 4.425 0 1 IIAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(F)cc2O1 587328428 AJQOROZFTSWELP-URXFXBBRSA-N 436.366 4.286 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1c[nH]c4cccc(I)c14)[C@@H](C2)C3=O 587427025 GJLVNAJHRWKMPS-YUNKPMOVSA-N 445.256 4.444 0 1 IIAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc(C[C@H](N)C(=O)O)cc1)CC2=O 587473646 YTTJYYMNMGAVLB-WXVAWEFUSA-N 445.515 4.208 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556083 IRWFVMSGVOSNSZ-XUZZJYLKSA-N 440.398 4.481 0 1 IIAF CCOC(=O)[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586024 ARNYMZDPCWRBEQ-OFVILXPXSA-N 429.428 4.294 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3ccccc3N)c(=O)c3ccccc23)cc1OCC 587672372 URLOGQTWVYMKGI-UHFFFAOYSA-N 429.476 4.132 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@H]2CN3C(=O)OC(C)(C)C)N1 587767414 JBOFMCFZSCIEKC-JGECGHQCSA-N 425.342 4.347 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCO3)N1 587799520 XONUNORDPMQRIC-WVDJIFEKSA-N 430.277 4.331 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587804667 BORZBWCKLSRNID-BHVCSQLQSA-N 436.321 4.184 0 1 IIAF Cc1ccccc1-c1cc(O)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1O 587944488 CWZYVKULAVXWGL-UHFFFAOYSA-N 436.468 4.334 0 1 IIAF COC(=O)CCN1C=C[C@]2(c3ccccc31)c1ccsc1CCN2Cc1cccnc1 962991017 CYDRFKTWQUQWJN-VWLOTQADSA-N 431.561 4.342 0 1 IIAF Cc1cccc2c1[C@@H](c1ccnc3nccnc13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903729 FMVKCHGPRUSEJU-IIBYNOLFSA-N 434.496 4.059 0 1 IIAF CC(=O)c1c(C)c2cnc(N[C@H]3CCCCN3c3cccnc3)nc2n(C2CCCC2)c1=O 1772630489 YQYGCYQOZVFSJI-OAQYLSRUSA-N 446.555 4.241 0 1 IIAF CCCC(=O)c1cc(O)c(OC)c(Cc2c(O)c(C(=O)CCC)c(O)c(C)c2OC)c1O 1772630569 FHHRAZHSNIJGNB-UHFFFAOYSA-N 446.496 4.391 0 1 IIAF COc1cc(OC)c(OC)cc1/C=C/C(=O)NCCNc1ccnc2cc(Cl)ccc12 1772638420 NHBVHQCAPPBSMJ-QPJJXVBHSA-N 441.915 4.156 0 1 IIAF O=C(NCCOc1ccc(Br)cc1)c1c(C2CC2)nc2ccc(Cl)cn12 1857551403 HLUSMMOBNDCUAH-UHFFFAOYSA-N 434.721 4.436 0 1 IIAF Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(NC5CCCC5)cc4)ncc3n12 1857561747 BASZPCNKZLXFIT-UHFFFAOYSA-N 444.543 4.356 0 1 IIAF Cc1ccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)n(C)c(=O)c2c1 1857589480 XGDNKBODTIJRPI-UHFFFAOYSA-N 430.533 4.369 0 1 IIAF C[C@@H](Oc1ccc(-c2cn(C)cn2)cc1)C(=O)Nc1ccc(I)cc1 1857757931 KUKAZAXGIKNJAM-CYBMUJFWSA-N 447.276 4.098 0 1 IIAF CC(C)[C@@H]1Cc2c(sc3nc(S[C@H](C)C(=O)O)n(Cc4ccccc4)c(=O)c23)CO1 2497403 YPPBZSBVGNQLBD-CJNGLKHVSA-N 444.578 4.169 0 1 IIAF Cc1ccc(CN2C(=O)[C@H](CCOc3ccccc3CC(=O)O)Oc3ccccc32)cc1 12358466 IKZNQKWSLQAWFR-DEOSSOPVSA-N 431.488 4.385 0 1 IIAF Cc1c(F)c(Oc2cccc(CC(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F 13473996 CYGDYBYYBCFUFR-UHFFFAOYSA-N 440.450 4.168 0 1 IIAF CC1(C)Oc2cc(-c3ncco3)c(-c3ncco3)cc2[C@@H](NC(=O)Nc2ccccc2)[C@@H]1O 29565544 CYUJFMLOCDTFAL-UXHICEINSA-N 446.463 4.391 0 1 IIAF COc1ccc(CN2C[C@@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)cc1 40848765 ZNEIAVHLBKQFIE-JOCHJYFZSA-N 446.341 4.273 0 1 IIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc(C)c(C)c2)n2nccc2N1 40935144 XOCBRHYKFZEESC-VWLOTQADSA-N 445.542 4.277 0 1 IIAF CC[C@@H]1Cn2c(c(NCc3ccccc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207280 QIKNURRFGPPFSO-OAQYLSRUSA-N 426.520 4.028 0 1 IIAF CC1(C)CC[C@]2(CC[C@@H]3C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H](O)[C@H](O)[C@@]3(C)CO)[C@H]2O)C1 84690903 ICKMIGJLLZQEBK-QIWXCHSKSA-N 446.672 4.447 0 1 IIAF COc1ccccc1-c1ccc([C@H]2[C@H]3CN(Cc4ccncc4)CCCCN3[C@H]2CO)cc1 100131660 NVEIVOREEUZLET-PBWSGDRGSA-N 443.591 4.182 0 1 IIAF Cc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)CCN3CCC[C@H]53)c(=O)c2)cn1 113109342 XGYFUMNQUJJIGM-XMMPIXPASA-N 440.547 4.305 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C)C2=O)C2(CCC(OC(C)C)CC2)C3)c1 141392028 IQRVEIZRPVZDNO-OFHXQBPLSA-N 447.579 4.254 0 1 IIAF CC(C)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168461731 OTIOSOBDNHBCJE-FCGDIQPGSA-N 431.374 4.378 0 1 IIAF CCCCCC(=O)[C@@H]1C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169359692 XUZNUPFOSOGPKT-RQDIJNAHSA-N 437.580 4.089 0 1 IIAF COc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@H](C2)N(C)CC[C@]314 169365352 NBXXGHGXGUQPJP-ZCERBCONSA-N 431.576 4.382 0 1 IIAF O=S(=O)(c1cc(-c2nc3ccc(O)cc3[nH]2)ccc1Cl)N1CCc2ccccc21 586956735 UEGZCTNKTDAWHY-UHFFFAOYSA-N 425.897 4.340 0 1 IIAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 586962659 UJSQYUKCBYTZKH-YFKPBYRVSA-N 434.241 4.275 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc4c(cc3[nH]2)OCCCO4)cc1 587041557 XOHJBVWRPWOKDE-SFHVURJKSA-N 425.510 4.011 0 1 IIAF COc1cc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc(-c2ccc(C(=O)O)cc2F)c1 587143801 LFCCUPMSIQPMMI-UHFFFAOYSA-N 433.395 4.074 0 1 IIAF NC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1 587244164 XTAYDORUGZYKBP-UHFFFAOYSA-N 441.900 4.175 0 1 IIAF O=C(O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(F)ccc2O1 587340977 ZQOVBQDNTRVSQX-ZJSXRUAMSA-N 436.366 4.286 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1c(I)ccnc1F)CC2=O 587473289 ZNYOTHIYASWTPJ-AWEZNQCLSA-N 427.213 4.190 0 1 IIAF O=C(O)[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)ccc2O1 587550405 AEURHBSVENTWJW-YYDVJCTNSA-N 438.819 4.138 0 1 IIAF CCOC(=O)CCC[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588811 SKPRWXISSUZXHC-DHLKQENFSA-N 433.460 4.378 0 1 IIAF CC(=O)Nc1ccc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)cc1 587623124 LVYADOXDACFAHN-UHFFFAOYSA-N 426.274 4.326 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3cc(C4CC4)on3)c(=O)c3ccccc23)cc1OCC 587670441 YTANNTKEJJWICD-UHFFFAOYSA-N 445.475 4.415 0 1 IIAF CCn1ncc(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587721330 PBQGFWWYWBEDLY-DGIBIBHMSA-N 444.295 4.381 0 1 IIAF C[C@H]1CN(c2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)C[C@H](C)O1 587766809 HYQALQOCMDYNTN-IDGQHGNYSA-N 434.353 4.220 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587767718 KFPIFLNLCQFYSB-ICSGCJEQSA-N 429.333 4.358 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Cl)cccc2S(C)(=O)=O)N1 587847046 FMZDVGFASQJNJW-XLFHBGCDSA-N 432.742 4.269 0 1 IIAF CC[C@H]1C=C(C(=O)O)[C@H]2CC[C@@]3(N[C@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)[C@H]2C1 962723548 ZGUHTDYXGNPMSX-WLQQZSFQSA-N 441.421 4.106 0 1 IIAF Nc1oc2ccc(F)cc2c(=O)c1[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953492 IWQUWHHEQJFQBX-IBGZPJMESA-N 448.416 4.274 0 1 IIAF C[C@@H]1CCC[C@@H](N2CCC3(CC2)c2scnc2C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)C1 963136527 FZIBGWKKBQMUDO-NUJGCVRESA-N 449.617 4.259 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NC[C@H]1CCOC1)CC3 1772631748 LFEXCABSWQPGCF-NQIIRXRSSA-N 445.588 4.143 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)NC[C@@H](O)CC 4152381 IXCXNHDISSJGSS-UODBTFMRSA-N 432.520 4.217 0 1 IIAF C/C=C\[C@H](CC(=O)NCC[C@H]1CN(C(=O)c2ccccc2)c2ccccc21)CC(=O)OC 5923557 BVJFCCNOJBMUCX-PFZNFSJTSA-N 434.536 4.082 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/C)c2cc3ccc(=O)oc3cc2OC1(C)C 13459241 LBKPHBYDOWPFMZ-NDWUKAGOSA-N 426.465 4.393 0 1 IIAF CN(C)[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1 36351521 LQVKFCWAMKNRJH-JOCHJYFZSA-N 445.954 4.241 0 1 IIAF CC(C)CN[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12 36368717 NNLMHEABEOKNPO-ZFFYZDHPSA-N 430.552 4.003 0 1 IIAF biogenic O=C1CS[C@H](c2c(Br)cccc2Br)N1Cc1ccccn1 40405825 GFWIMDJRXHUFDG-OAHLLOKOSA-N 428.149 4.381 0 1 IIAF CCOC(=O)C1=NO[C@@H](COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)C1 40424374 OPUCYJMGCXWRHU-SECBINFHSA-N 436.308 4.359 0 1 IIAF C[C@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3[C@@H](C)COC[C@H]3C)cc2)cc1 43018663 FLPWWXBAXVHEAF-PCCBWWKXSA-N 442.625 4.178 0 1 IIAF CC(C)NC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553284 IUFXIRJLMSYWJR-WDOULJOOSA-N 442.625 4.140 0 1 IIAF biogenic CCCn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C)CC3)ccc21 64453868 GDOIJRCWWFUDGD-UHFFFAOYSA-N 448.592 4.184 0 1 IIAF CCN1CC[C@@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)C1 72176989 WPYFDDYWFOATMX-OAHLLOKOSA-N 433.371 4.450 0 1 IIAF COc1cc2nc(NCCCCCO)nc(NCc3ccc(Cl)cc3)c2cc1OC 82126031 BIGSJHCAIOAWSO-UHFFFAOYSA-N 430.936 4.487 0 1 IIAF Oc1cccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2C[C@@H]2CCCO2)c1 82179804 WAYMEFGZDDZMPJ-NRFANRHFSA-N 429.524 4.423 0 1 IIAF C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccccc4F)nc3)cc2)CCN1 95598490 RJRYZPIGOPRYLH-SFHVURJKSA-N 434.515 4.083 0 1 IIAF O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1 101331129 JUYSXIYGRKHDAM-UHFFFAOYSA-N 426.881 4.164 0 1 IIAF C[C@H]1CC(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)=C[C@H](O)C1 140146401 JSWXHRIKDWHCOW-DZGCQCFKSA-N 436.462 4.431 0 1 IIAF O=S(=O)(c1ccc([C@@H](O)C(F)(F)F)cc1)c1cc(Cl)c2oc3c(c2c1)CNCC3 147524561 YROLKTRODNABFF-GOSISDBHSA-N 445.846 4.160 0 1 IIAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCCCCn2ccnc2)cc1 199946475 UGQFKADYGVUGAY-UHFFFAOYSA-N 443.617 4.252 0 1 IIAF COc1ccc(Oc2nc(NCC(C)(C)CO)nc(N3CCC[C@@H]4CCCC[C@H]43)n2)cc1 299881464 OBEURTLAHIIPNK-FXAWDEMLSA-N 441.576 4.262 0 1 IIAF COC(=O)c1cccc2nc(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)[nH]c12 586931523 WRISERVRJZHUCR-UHFFFAOYSA-N 435.505 4.150 0 1 IIAF NC(=O)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc2c1 586983391 BZRLLZLNXMFCSV-UHFFFAOYSA-N 435.281 4.344 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cnc(C(F)(F)F)[nH]c-3n1)N2 587031533 OJULPELVUKPCQJ-SMSHQHMSSA-N 440.476 4.450 0 1 IIAF N[C@@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)c1ccccc1Cl 587057651 QJYTXLQIVYMZFW-JTQLQIEISA-N 433.080 4.112 0 1 IIAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587225106 NLIHWJOBJGVOQK-JTQLQIEISA-N 442.235 4.428 0 1 IIAF CCOC(=O)Cc1ccc2nc(Cc3cccc(-c4cccc(C(=O)NC)c4)c3)[nH]c2c1 587235130 LSODNLJVHRMHTF-UHFFFAOYSA-N 427.504 4.286 0 1 IIAF C[C@@]1(c2ccc(N3CCNCC3)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345886 QLSYOKPAGZXOHV-RSXGOPAZSA-N 432.495 4.215 0 1 IIAF C[C@]1(c2cccc(NS(C)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369787 OSGFCQFXCLVKQS-FYYLOGMGSA-N 441.480 4.177 0 1 IIAF CN(C)c1cc(Br)cnc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539192 DNIQUAQIGBOMML-UWJYYQICSA-N 441.281 4.319 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(OC(F)(F)F)cccc12 587556952 PNMHNGKRTFVEIX-IIBYNOLFSA-N 443.333 4.100 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1 587766240 FXENUPGETKTBBV-ZKQLBMBFSA-N 425.342 4.347 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3(CCNCC3)Oc3ccccc32)N1 587797902 SPVAPPROOLRXMK-FPTDNZKUSA-N 431.349 4.271 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(CN3CCOCC3)cs2)N1 587850498 ZBQZCZNAVIKQGL-XCLFUZPHSA-N 439.394 4.280 0 1 IIAF COc1cc(Br)c([C@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1OC 962577854 ZHDSRHOEUPOCGS-XUSGNXJCSA-N 436.346 4.449 0 1 IIAF Cc1c(C(=O)O)oc2c1[C@@]1(CC(C)(C)C2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983803 ZUDWKSFIXPQONZ-XUSGNXJCSA-N 439.842 4.033 0 1 IIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](Cc2ccccc2Br)(C2CC2)N1 963225078 JETYNRBPPQWVIK-JTHBVZDNSA-N 437.337 4.444 0 1 IIAF COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(Cc3ccccc3)sc21 1857593844 AKUIPOLELDLIHQ-UHFFFAOYSA-N 434.561 4.013 0 1 IIAF C[C@]12CC[C@H]3O[C@@H](Cc4ccccc4)OC[C@]3(C)[C@@H]1CC[C@H](O)[C@H]2CC(=O)N1CCCC1 2356316185 LFPVPKDFQMABRO-OJBVTENISA-N 441.612 4.177 0 1 IIAF COc1cc(C=Cc2cc(O)cc3c2[C@@H](c2ccc(O)c(OC)c2)CC(=O)O3)ccc1O 2356618779 HUNGNQPYCWAZFI-GOSISDBHSA-N 434.444 4.432 0 1 IIAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 17002294 RKPBFMBKINKTPB-XDUSVIBJSA-N 432.557 4.190 0 3 IIAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@H]2N1C 254047165 VZPCDWSJPBHUQK-MJWYBRSISA-N 445.350 4.043 0 3 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1 769378 ZLVPPIBSEIIYMV-UODBTFMRSA-N 436.600 4.034 0 1 IIAF CCCN1C(=O)N2C[C@@H](C(C)C)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21 3943557 SYGGDNIWKSBCDC-JEACLXLTSA-N 441.576 4.303 0 1 IIAF COc1ccc([C@@H]2CC(=O)c3c(cc4c(c3O)[C@H](c3ccc(O)cc3)CC(=O)O4)O2)cc1 13382666 DNOIKCRYNMLUFP-HKUYNNGSSA-N 432.428 4.254 0 1 IIAF biogenic O=c1cc(N2CCOCC2)oc2cc(OCCc3ccc(Br)cc3)ccc12 13677030 RBRJAGFIXOHHFL-UHFFFAOYSA-N 430.298 4.014 0 1 IIAF O=C(NCCc1c[nH]c2ccccc12)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)O 13738979 CCEDGPLTQRLYHE-WNZNVHFWSA-N 436.511 4.435 0 1 IIAF CCCCc1nn(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832673 OAQWPJALNVUNJJ-UHFFFAOYSA-N 431.544 4.038 0 1 IIAF O=C(O)Cc1nn(Cc2ccc(-c3nc4ccccc4s3)cc2)c(=O)c2ccccc12 13860817 PJXVPQIUWJKKNW-UHFFFAOYSA-N 427.485 4.349 0 1 IIAF COc1ccc(NC(=O)Cc2cs/c(=N\c3cccc(Br)c3)n2C)cc1 29124598 MACJWUZXUUDFHF-QOCHGBHMSA-N 432.343 4.271 0 1 IIAF CCCCc1c(C)[nH]c2c1C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 36286748 BTCOKWCUDKSNMX-QHWQHVLLSA-N 434.580 4.070 0 1 IIAF CSC[C@H]1CN(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(Br)cc1 72137927 UYHYMTHOMHISPK-KDOFPFPSSA-N 433.371 4.420 0 1 IIAF COc1ccccc1CNc1nc(NCCCOC(C)C)nc2cc(OC)c(OC)cc12 82126204 JIQZBRYWISRDLP-UHFFFAOYSA-N 440.544 4.495 0 1 IIAF Cc1ccccc1CN1CCC(N2C[C@@H]3CC(n4c(=O)[nH]c5ccccc54)C[C@H]3C2)CC1 95596227 QRRQQYRPTIHQKL-VXKWHMMOSA-N 430.596 4.186 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5cccnc5)C[C@H]34)cc2)c1 95874183 ZJACNHKRKAUMGK-ZONZVBGPSA-N 441.575 4.122 0 1 IIAF COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2ccc(Cl)cc2)cc1 95894552 JBDQNBWFIJYPAM-DSITVLBTSA-N 448.950 4.338 0 1 IIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CNCCO1 114821842 PRVHVZIMFXZSQV-ZDUSSCGKSA-N 435.311 4.056 0 1 IIAF CC(=O)NC[C@H]1C[C@@H](n2cc(-c3cccc(OCc4ccccc4)c3)c3c(N)ncnc32)C1 117702782 BUCAFRXFNHCHRU-XUTJKUGGSA-N 441.535 4.347 0 1 IIAF Cn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(CO)cc2)c2c(Cl)ccnc21 117863352 LGVBWTYRZTXNEO-UHFFFAOYSA-N 432.955 4.463 0 1 IIAF COc1ncccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695086 LUDKIARNWOLDIR-VQTJNVASSA-N 432.476 4.239 0 1 IIAF COC(=O)Nc1nc2ccc([C@H]3CCC(=O)N3c3cccc(Br)c3)cc2[nH]1 225599063 AUBUHKOMQOEJPY-MRXNPFEDSA-N 429.274 4.372 0 1 IIAF FC(F)(F)c1nc(Cl)[nH]c2nc(Cn3c(-c4cscn4)nc4ccccc43)nc1-2 587029091 HMYUDMIEJOTBJY-UHFFFAOYSA-N 435.822 4.498 0 1 IIAF Cc1onc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)c1COc1ccccc1Cl 587063750 VBYYJVGGHYAHQD-UHFFFAOYSA-N 446.916 4.009 0 1 IIAF COC(=O)c1cc2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc2cc1OC 587116038 LBDLJGBKTNKBPW-UHFFFAOYSA-N 430.180 4.201 0 1 IIAF C=CN1CC[C@@H]([C@]2(c3cccc(N(C)C)c3)CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587474171 FGHVWUDTJDVIJK-QFQXNSOFSA-N 434.536 4.263 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C/C1=C\N(C)C)CC2=O 587478845 UDTPRKNKQYHKJX-PCQKWUTHSA-N 430.545 4.135 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/N(C)C)([C@@H](C)Oc2cccnc2)N1 587742094 PZSGIPHTBRGDQI-RNCWLGCPSA-N 434.353 4.256 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCCN2CCCC2=O)N1 587766979 PTLNKWQYVYFNPH-FPTDNZKUSA-N 447.348 4.213 0 1 IIAF CCN1CCN(c2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587768354 UURYWJAJCGLCJU-QRQCRPRQSA-N 432.381 4.354 0 1 IIAF C[C@H]1CN(c2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)C[C@@H](C)O1 587771783 XSRRWRSRIHPSOW-GEBUAUGYSA-N 434.353 4.220 0 1 IIAF COC(=O)[C@]1(/C=C/c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587806787 JJSWBAVDIAPEGJ-VRYNWLBCSA-N 434.305 4.213 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(C(F)(F)F)nn1C 587865004 NXHXAVDVMWDNEA-UHFFFAOYSA-N 432.324 4.408 0 1 IIAF CN1CCN(c2ccc(NC(=O)c3c(Nc4ccc(Cl)cc4)ccnc3O)cc2)CC1 653718807 KAVQLSKBSJOJAR-UHFFFAOYSA-N 437.931 4.188 0 1 IIAF Cc1ccncc1[C@]1(c2cccc(F)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962656227 ABBYPKAUIIUMAE-SXOMAYOGSA-N 441.506 4.468 0 1 IIAF CSc1ccccc1[C@]1(C[C@@H](C)CC(=O)O)NCCc2ccc(C(=O)N(C)C)cc21 962927317 QEZDGVZLHSOVIT-FYSMJZIKSA-N 426.582 4.001 0 1 IIAF Cc1nccn1-c1ccc(-c2cn(CC(=O)N(C)c3cccc(Cl)c3Cl)nn2)cc1 1772606203 RBSGOJXGJTVMRX-UHFFFAOYSA-N 441.322 4.409 0 1 IIAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3cn4ccccc4n3)CC2)[C@@H]1c1ccccc1 1772640998 NABIBSOWDUWWQD-WOIUINJBSA-N 432.524 4.347 0 1 IIAF O=C(Nc1cccc(Cl)c1)N[C@H]1NC=C(CCNc2ncnc3sccc23)S1 1857768318 XQNMCONHYXAHKS-GOSISDBHSA-N 432.962 4.430 0 1 IIAF COc1cc(-c2c([C@@H]3O[C@H](OC)[C@H](C)[C@@H]3C)cc3c(c2OC)OCO3)cc(OC)c1O 2356412568 UIFKQBMCFNBHAW-GYNGGUJTSA-N 432.469 4.130 0 1 IIAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 2356562738 BUJXJQRWUOVWQM-VWPQPMDRSA-N 441.597 4.243 0 1 IIAF C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@H](C)c4nc(CS(=O)(=O)C(C)(C)C)sc4C[C@@]3(C)CC[C@H]12 2356667379 WKLRHWIWHMQWGM-KDHKJRBBSA-N 425.616 4.110 0 1 IIAF COC(=O)[C@H]1Cc2c(n(Cc3ccccc3)c3ccccc23)[C@H](CCC(=O)O)N1C(C)C 5616061 PNCBQRPXYQKVKN-XZOQPEGZSA-N 434.536 4.404 0 1 IIAF CCN(CC)CCOc1ccc(NC(=O)C2=CC=C[C@H]3C(=O)c4ccccc4N[C@H]23)cc1 26476099 HXSPLOASCNVZHA-QPPBQGQZSA-N 431.536 4.135 0 1 IIAF CC(=O)c1ccc(-c2ccc(-c3csc(C(=O)NCCN4CCOCC4)c3)cc2)cc1 28133564 KLKLICDHEUVYJL-UHFFFAOYSA-N 434.561 4.347 0 1 IIAF CC(C)CCn1c(Cn2c(=O)n(C(C)C)c3ccccc32)nc2cc(-c3nnn[nH]3)ccc21 28952191 WUWATMXQJBQHPC-UHFFFAOYSA-N 444.543 4.008 0 1 IIAF COc1cccc(OC)c1OCCNC[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1 29315880 MPNXRNLTIOOSKE-WXVAWEFUSA-N 449.547 4.246 0 1 IIAF CCCN1C(=O)c2ccccc2[C@@]1(OCCN1CCNC1=O)c1ccc(C(C)(C)C)cc1 35064285 AVSYNNLCEUXTGB-SANMLTNESA-N 435.568 4.093 0 1 IIAF CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(CO)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O 38216433 STEBRTSBVYQRLU-GUBPHPOBSA-N 428.569 4.195 0 1 IIAF COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)c(Cl)c3)n2)c1 49111118 LVXIISQGZIACJF-UHFFFAOYSA-N 448.834 4.366 0 1 IIAF CCCCNC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181180 XRUYBXUIGGTTBH-JOCHJYFZSA-N 441.616 4.345 0 1 IIAF CN(C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)[C@H]1CC(=O)c2ccccc21 95582812 UABQPUNAJLSLCT-QHCPKHFHSA-N 441.462 4.053 0 1 IIAF COc1ncccc1[C@@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2ccco2)cc1 96177119 SKWLIVLURVOKAK-OAQYLSRUSA-N 444.491 4.093 0 1 IIAF COc1cc(/C=C/C(=O)NCCc2c(C)[nH]c3c(F)cc(F)cc23)cc(OC)c1OC 169347563 BVBCFENETKDJRG-AATRIKPKSA-N 430.451 4.152 0 1 IIAF CCCCCCC(=O)[C@@H]1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169366459 FCHDEYAUSQPNNT-VQRLZTLASA-N 437.580 4.176 0 1 IIAF Cc1ccc(NC(=O)c2nccnc2C(=O)Nc2ccc(F)cc2)c(-c2cccnc2)c1 299819086 BDJROLQHBVWAIG-UHFFFAOYSA-N 427.439 4.491 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NC[C@H](O)CC 299878363 IXCXNHDISSJGSS-FMNCTDSISA-N 432.520 4.217 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3nc(Br)ccc3Cl)[nH]c2c1 587005872 XLSCGNOORHXBHS-UHFFFAOYSA-N 443.754 4.119 0 1 IIAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5ccnc(O)c5[nH]4)(C3)C1)C2 587089003 VSAXLVRTDJINHU-GZSHBGDESA-N 446.338 4.065 0 1 IIAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cc2N1 587126633 LMEFNDUSLHWDQA-UJURSFKZSA-N 425.724 4.148 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccncc1)(C1CCN(C(=O)OC(C)(C)C)CC1)O2 587395183 LERLENRQQPEARH-RUZDIDTESA-N 437.540 4.480 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cccc(S(=O)(=O)N3CCCCC3)c1)CC2=O 587488114 PEUDVNWHUGYMAS-QFIPXVFZSA-N 429.538 4.226 0 1 IIAF COc1cc2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(O)nc2cc1OC 587584939 CBYHSRSAFRVRSZ-XUZZJYLKSA-N 445.427 4.366 0 1 IIAF Cc1ccc2c(c1)OC=C(/C=C/C(=O)O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606455 CQOSREGJLGOLTL-FFDWULDTSA-N 442.423 4.475 0 1 IIAF CCn1cc(C(=O)c2c(C(F)(F)F)[nH]c3c2c(Br)cc2n[nH]cc23)cn1 587622152 YVYVHWOBHMYCFL-UHFFFAOYSA-N 426.196 4.273 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cc4c(cc3nc2O)OCO4)N1 587778382 MQHLDXMKMFLPCQ-ZRNGKTOUSA-N 431.261 4.194 0 1 IIAF COc1ccc(/C=C/C(=O)NCCCN=c2c3c([nH]c4ccccc24)CCCC3)cc1OC 653707702 HILZEPHOVAWSFA-FYWRMAATSA-N 445.563 4.184 0 1 IIAF COc1ccccc1CNC(=O)C[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962698822 CRMPOYNRRBHSIP-HOYKHHGWSA-N 428.573 4.120 0 1 IIAF Cc1ccc([C@@]2(Cn3nc(C)cc3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962972340 UNXBPYBIMQEMJI-WMZHIEFXSA-N 445.897 4.283 0 1 IIAF COc1cccc2c3c(cnc12)CCN[C@H]3c1ccc2c(Br)ccc(O)c2n1 963049046 URQYSEDYAJRUDU-QFIPXVFZSA-N 436.309 4.495 0 1 IIAF Cc1cc(C(=O)Nc2cccc([C@@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)ncn1 1772632445 MWAUBZLTQWAHHT-LJQANCHMSA-N 449.599 4.259 0 1 IIAF CCCc1cc(C)nc(O)c1CNC(=O)c1cc(C2CCNCC2)cc2c1cnn2C(C)C 1857607760 QKZXBIXAKYLFRD-UHFFFAOYSA-N 449.599 4.376 0 1 IIAF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)c1 767434 FJDJTRZOKDVOGF-GGAORHGYSA-N 436.533 4.216 0 1 IIAF CCc1ccc(NC(=O)CSc2nc3[nH]nc(C)c3c(=N)n2-c2ccc(C)cc2)cc1 8583583 QXLXJUCQWUKNEC-UHFFFAOYSA-N 432.553 4.138 0 1 IIAF C[C@H]1S[C@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CO)C(=O)O)C1=O 27844146 FQVBYEKUPFYFAA-XWRIVVANSA-N 429.538 4.184 0 1 IIAF CC1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)nc2)CC1 29050196 NPRXTKAWBNNBKR-UHFFFAOYSA-N 427.353 4.234 0 1 IIAF C[C@H](Oc1cc(-c2cnn(CC3CNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 35997990 IEURRAGGWNFCGM-NSHDSACASA-N 436.318 4.333 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@@H](Oc1ccc(C(=O)CCCN3CCCCC3)cc1)C2 40860319 AEGALWVHTUOTTL-VWLOTQADSA-N 437.536 4.339 0 1 IIAF Cn1c(-c2ccn(-c3ccc4c(cnn4CCN4CCCC4)c3)c(=O)c2)cc2ccccc21 59081390 GLGQNFSNYLNWLS-UHFFFAOYSA-N 437.547 4.442 0 1 IIAF O=C(Cc1ccccc1F)NCc1ccc(-c2nc(C(=O)N3CCCCC3)cs2)cc1 64446544 VOAKTKAVSIZTAR-UHFFFAOYSA-N 437.540 4.434 0 1 IIAF O=C1c2ccccc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccncc1 66123850 XADAKGPPYCKHOU-VWLOTQADSA-N 434.923 4.381 0 1 IIAF COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]cnc23)cc1 73222811 NOPCAKBAGRGZNL-UHFFFAOYSA-N 429.484 4.400 0 1 IIAF O=C(NCCc1ccccc1)C1=CC[C@]23CCN(CC4CC4)C[C@@]2(C1)Cc1ccc(O)cc13 84586548 NTHJVYXPTLUAPN-URLMMPGGSA-N 442.603 4.367 0 1 IIAF O=C(C1CCCC1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO 95873185 VCQGSBPJXFZGLC-UODIDJSMSA-N 436.571 4.434 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(Cc5cccnc5)C[C@@H]34)cc2)c1 95873906 CGMZDTLHIXRJMO-HZFUHODCSA-N 427.592 4.482 0 1 IIAF CC(=O)Nc1cccc(-c2nc(C)oc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 103291384 HZACHZAKSXSVDO-UHFFFAOYSA-N 438.915 4.224 0 1 IIAF CSc1ncc(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)[nH]1 146917104 JWVUAGWYQMBDFQ-UHFFFAOYSA-N 426.586 4.216 0 1 IIAF O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1 205826861 KDWPUBYITSEYRS-YVLHZVERSA-N 440.381 4.488 0 1 IIAF Brc1cc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2cn1 587000010 JHYOHGFCRAMIIC-UPHRSURJSA-N 437.091 4.425 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@@H]2CCCC[C@@H]21 587028736 ZUMBKUVXOLEMMV-QEJZJMRPSA-N 435.475 4.460 0 1 IIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3cn[nH]c3cc2[nH]1 587141913 ZDOSOXNBAZWDML-SFHVURJKSA-N 435.912 4.297 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@]3(C)Cc4ccc(F)cc4C(=O)O3)nc2c1 587172616 INPFMLGQKAHYPZ-HXUWFJFHSA-N 447.260 4.270 0 1 IIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587183606 FKFFDJFPJKJJFR-JTQLQIEISA-N 433.627 4.342 0 1 IIAF COC(=O)[C@]1(c2cn(C)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343509 UCBDPECYIFAMCC-ZEQKJWHPSA-N 445.446 4.450 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(I)=COc2ccc(F)cc21 587387296 QHIPUPSRSNGCKW-SFHVURJKSA-N 437.208 4.246 0 1 IIAF CCOCCOc1ccc(Br)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587418355 PMDRBZZCCFOMAW-IIBYNOLFSA-N 433.298 4.362 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(/C=C\C(=O)O)=COc1ccc(F)cc12 587729811 HTXCQWROQWGZBS-JGKPQLHASA-N 448.263 4.422 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCCn3ccnc3)c2)N1 587754843 NGXSOXJQKPPYPH-QKKBWIMNSA-N 430.321 4.487 0 1 IIAF O=C(O)CCNc1nc(N2CCC(c3ccccc3)CC2)cc(-n2cc3ccccc3n2)n1 653771374 GXZVLWTWDUIYED-UHFFFAOYSA-N 442.523 4.086 0 1 IIAF CCOC(=O)C[C@]1(c2ccccc2Cl)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962956039 AYIIGYONTWMNFI-MGPUTAFESA-N 444.261 4.067 0 1 IIAF Cc1c([C@@]2(CC(=O)C(F)(F)F)c3ccsc3CCN2Cc2cccnc2)cnn1C 963017040 VTPXVZRUWPNETJ-HXUWFJFHSA-N 434.487 4.008 0 1 IIAF COC(=O)C1CCN(c2nc(Cl)c([C@@H]3c4ccc(F)cc4C[C@H]4CCCN34)s2)CC1 963096296 DGJGPTLYOYGUBN-AEFFLSMTSA-N 449.979 4.435 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccnc(-c2ccco2)c1 963152379 UUBSEDFXRUDDOY-DOTOQJQBSA-N 427.482 4.134 0 1 IIAF C[C@@]1(c2ccc3c(c2)CCC(=O)N3)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963187353 DDUJBODPCNEHSE-YWZLYKJASA-N 438.833 4.106 0 1 IIAF C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)NC(=N)S[C@@]2(CF)C[C@H]21 1857592187 UKZKWTZATFOTDT-GDIGMMSISA-N 440.878 4.480 0 1 IIAF COc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCOCc3ccccc3)c2)cc1 1857613090 REVQWPLTBAHZPE-UHFFFAOYSA-N 442.519 4.198 0 1 IIAF CC(=O)c1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 4092304 XQCHHZOEQKEDAU-QHCPKHFHSA-N 431.492 4.324 0 3 IIAF COc1ccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 25660715 DEPGDWKIHSYAQF-VWLOTQADSA-N 447.575 4.083 0 3 IIAF O=c1cc2nc(-c3ccc(F)cc3)nc(SCc3ccc(Br)cc3)n2[nH]1 9641158 SXERBGPUPAJGBK-UHFFFAOYSA-N 431.290 4.279 0 1 IIAF COc1ccc(S(=O)(=O)N(Cc2sc3scc(C)c3c2C)[C@H](C)C(=O)O)cc1 13440868 AHBSIORMKOIBFM-CYBMUJFWSA-N 439.580 4.252 0 1 IIAF O=C(N[C@H]1Cc2ccccc2N(Cc2ccccn2)C1=O)c1cc2cc(Cl)ccc2[nH]1 13587928 RWBPBDNBISBDEB-NRFANRHFSA-N 430.895 4.104 0 1 IIAF CCCCC(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C 13743834 IMUYDTCACMPZTB-UHFFFAOYSA-N 440.632 4.283 0 1 IIAF NCCCn1c(NC(=O)c2cccs2)nc2cc(C(=O)OC3CCCCC3)ccc21 28822799 HBCPKSWKTFFBIK-UHFFFAOYSA-N 426.542 4.188 0 1 IIAF O=C1Oc2ccc3ccccc3c2C[C@H]1C(=O)c1ccc(I)cc1 40423434 AUZDYVKJFAULMZ-KRWDZBQOSA-N 428.225 4.405 0 1 IIAF Fc1ccc2nc(-c3cccc(-c4cccc(CNCCN5CCNCC5)c4)c3)[nH]c2c1 45202219 GYZIPILQDOXFBW-UHFFFAOYSA-N 429.543 4.031 0 1 IIAF O=C1NC(=O)c2ccc(N3CCCCC3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1 45497663 PMEOKSYZMPMMJT-BWAHOGKJSA-N 444.579 4.386 0 1 IIAF CC(C)=CCc1c(O)cc2occ(-c3ccc(O)c4c3OC(C)(C)[C@H](O)C4)c(=O)c2c1O 59728899 MSUIWRTZOBLKNX-HXUWFJFHSA-N 438.476 4.160 0 1 IIAF biogenic Cn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21 71318605 ISRSUPSGMWOLAG-SFHVURJKSA-N 425.492 4.385 0 1 IIAF Cc1nc(C(=O)NC2CCN([C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)co1 72101792 SQCZCFGNKKSCEU-NRFANRHFSA-N 444.457 4.381 0 1 IIAF CCCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccccc1 82132461 SBQDBNWOJAYJQO-UHFFFAOYSA-N 448.567 4.370 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2cccc(O)c2)nc2c(NCc3ccccc3)ncnc21 82178270 SPXZRDSMCDUEIT-FQEVSTJZSA-N 428.540 4.295 0 1 IIAF CC(=O)NCCn1c(C(C)C)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189850 LKSFRJZSIAJSDD-UHFFFAOYSA-N 435.359 4.047 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@@H](c3ccc(OC)cc3)C2)cc1 95562429 JIFIIKYNMGUANN-RCZVLFRGSA-N 444.487 4.222 0 1 IIAF COc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OCCNC(=O)OC(C)(C)C 95564136 HWDNKBOVAXRLEI-INIZCTEOSA-N 429.517 4.481 0 1 IIAF CO[C@@]12C=C[C@]34C[C@@]1(C)C(c1ccccc1)=N[C@H]2[C@@]31CCN(C)[C@@H]4Cc2ccc(O)cc21 100860462 DIWFHEYPDQRWTR-CUJVBZORSA-N 426.560 4.113 0 1 IIAF C=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21 113765069 MWNASUNUUFWMNK-GOSISDBHSA-N 440.507 4.045 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(F)c(Cl)c1 146100655 ZRTXRNXCTYQKLH-IFXJQAMLSA-N 447.938 4.316 0 1 IIAF CN1[C@H]2CC[C@H]1[C@H](C(=O)OC/C=C/I)[C@H](c1ccc(Cl)cc1)C2 253862559 FKTFVZQHVASJNO-IZZDSEHSSA-N 445.728 4.398 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(C4=Cc5cccc(O)c5OC4)nc3c2)cc1 586912092 QNIHKSBOMDPYNP-UHFFFAOYSA-N 449.488 4.011 0 1 IIAF O=C(CCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587023533 FTCYZBNDSHZIIX-UHFFFAOYSA-N 436.394 4.206 0 1 IIAF C[C@H](NC(=O)CC(F)(F)F)c1nc2c(Br)ccc(Br)c2[nH]1 587094345 PZPPXPFTPSFDEN-YFKPBYRVSA-N 429.034 4.218 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@]3(C)C=C(c4ccccc4F)NO3)nc2c1 587154044 BUXGQKXDHAJEEX-HXUWFJFHSA-N 446.276 4.432 0 1 IIAF Cc1c(Br)cc2nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c2c1C 587194855 YQDCSSMMASYYOH-AWEZNQCLSA-N 425.371 4.460 0 1 IIAF CCOC(=O)/C=C\c1cc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cn1C 587392210 XFWRTQCWZXWYNZ-ZXAYODBVSA-N 430.504 4.401 0 1 IIAF CCOC(=O)[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586022 ARNYMZDPCWRBEQ-BWKNWUBXSA-N 429.428 4.294 0 1 IIAF CCOC(=O)Cc1cccc(CC[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587597202 QAZOVXMDKPGYQX-URXFXBBRSA-N 432.472 4.461 0 1 IIAF CCOC(=O)C[C@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587708236 AATPLQKWNFMWLW-RTHLEPHNSA-N 448.201 4.469 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 587721405 PYOGUIDUHCFDMR-CQLKUDPESA-N 445.210 4.217 0 1 IIAF COc1ccc(CN2CC[C@]3(CC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c23)cc1 587766673 HFIWTEQNYVQYPQ-RCDICMHDSA-N 447.348 4.149 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587839492 HIWXXZGQGAGIDT-CWTRNNRKSA-N 441.366 4.148 0 1 IIAF CCOC(=O)c1ncc([C@]2(C)NCCc3cccc(-c4ccccc4)c32)cc1C(=O)OC 962673420 YNCBSQYTHXPCGM-SANMLTNESA-N 430.504 4.121 0 1 IIAF CCOC(=O)CC[C@]1(c2cccs2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707263 PAJGADATJCVPAF-KXBFYZLASA-N 445.434 4.092 0 1 IIAF COc1cccc2cc3c(nc12)[C@@]1(C=C(C(F)(F)F)N(C)C=C1Br)NCC3 963059734 UISUHXISRPBOJG-SFHVURJKSA-N 440.263 4.212 0 1 IIAF Cc1c(O)ccc2c1[C@](C[C@@H]1CCC[C@H]1C(=O)O)(c1cccc(Cl)c1)N[C@H](C(=O)O)C2 963554436 UYOJEHWWYHIKAS-WDEBQMKVSA-N 443.927 4.088 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@H](Cc1cc[n+](Cc3cccc(C)c3)cc1C(C)=O)C2 1772570536 OOVWJKDNMPDEIH-JOCHJYFZSA-N 430.524 4.148 0 1 IIAF COc1cc(O)c([C@H](CC(=O)N2CCC[C@@H](C)C2)c2ccc(N(C)C)cc2)c(OC)c1 13661394 MVFLPQZBOFZKPK-DYESRHJHSA-N 426.557 4.256 0 3 IIAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4053520 UIJUDCIXBVRPOO-JBRSBNLGSA-N 430.504 4.027 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN(CC)CC)cc1 4054808 ALJKBYOTNDADOA-GMAHTHKFSA-N 443.975 4.289 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](CO)[C@@H](C)CC)c1 4076090 WIFBWVNXJGPXEJ-RJCMWMPSSA-N 444.959 4.354 0 1 IIAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4206326 IPTMEUGEMNXEDD-BJZITVGISA-N 425.287 4.111 0 1 IIAF CCOC(=O)CCN(c1ccccc1)S(=O)(=O)c1cc(-c2cc(C)no2)ccc1C 8619158 PKUUVUBPKUVWHZ-UHFFFAOYSA-N 428.510 4.107 0 1 IIAF C[C@@H](NC(=O)Cc1ccccc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26569653 YLJGSJXGYKVSDO-WZONZLPQSA-N 447.556 4.357 0 1 IIAF COC(=O)CN1C(=O)C2(CCN(CC3CCC(C(C)(C)C)CC3)CC2)c2ccccc21 28528370 ISWDRBUVUQZOPW-UHFFFAOYSA-N 426.601 4.392 0 1 IIAF CCc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1 28656340 IUXQTYXPFCWQNT-UHFFFAOYSA-N 449.518 4.355 0 1 IIAF CC1=CC(=O)O[C@H]1C/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@@H]2[C@@H](O)C[C@@]1(C)O 40973310 NKTJDMMVKWZHED-DZFQDQJASA-N 434.573 4.004 0 1 IIAF CS(=O)(=O)c1ccc(-c2cnc(Cc3ccccc3)[n+]([O-])c2-c2ccc(F)cc2)cc1 43019866 BSXXNWJAWJMLNZ-UHFFFAOYSA-N 434.492 4.182 0 1 IIAF C[C@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)cc1 43022823 ZYMJMWREXWNTOA-FQEVSTJZSA-N 435.593 4.254 0 1 IIAF CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2cccc(O)c2)CC1 45228002 JXBFUSRTMOBGSW-UHFFFAOYSA-N 434.515 4.279 0 1 IIAF OC1(c2ccc3c(c2)CN(Cc2ccccn2)CCO3)CCN(c2ccccc2F)CC1 55370650 NGPXSFBVNSNBCC-UHFFFAOYSA-N 433.527 4.103 0 1 IIAF O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1cccnc1 95894244 TUENVKXVTZKFQN-YTFSRNRJSA-N 434.927 4.116 0 1 IIAF O=C1c2ccccc2N/C(=C\N2CCOCC2)N1Cc1nc(-c2ccccc2F)cs1 100534261 WNJZPGFKPXYJED-FYJGNVAPSA-N 436.512 4.148 0 1 IIAF Cc1nc2ccc(F)cc2nc1/C=C/c1nc(NC2CCOCC2)cc(N2CCCC2)n1 117798008 WUSNRAYRTGTIPF-VOTSOKGWSA-N 434.519 4.229 0 1 IIAF O[C@](Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1 167048275 XJXWVRYXVARTIL-OAQYLSRUSA-N 446.379 4.437 0 1 IIAF COc1ccc2c3c1O[C@H]1C=C([C@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169334694 GVQYWTYGEXPKAL-KTDGRBJMSA-N 431.576 4.284 0 1 IIAF COc1ccc(CS[C@@H]2CC(=O)O[C@@H](C)CCC/C=C\[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1 169361551 ZRNAFRGYJDHEFT-MRPAXDHFSA-N 434.598 4.107 0 1 IIAF C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3[C@H](C)COC[C@H]3C)cc2)cc1 195350782 FLPWWXBAXVHEAF-NJDAHSKKSA-N 442.625 4.178 0 1 IIAF CCCCC[C@@H](C[C@@H]1CC[C@@H](C)C(=O)N(C)/C=C/CC(=O)O[C@@H](C(C)C)C(=O)O1)OC 201687041 AOZCVYYAEZOYGW-ODQJDNMISA-N 439.593 4.244 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299875948 DVBHNYDDTRDZBD-SLFFLAALSA-N 437.943 4.278 0 1 IIAF CC[C@@]1(C)C[C@@H]1c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586893464 XZMOBNGIGMBJII-RLWLMLJZSA-N 431.584 4.466 0 1 IIAF CCOC(=O)/C=C\c1cc([C@@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C 587431719 QMZHXUYSTVANBE-HLWPUYHNSA-N 443.499 4.301 0 1 IIAF COc1ccc(OC)c(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)c1 587622459 BNJCCIZXQYVJIC-UHFFFAOYSA-N 429.274 4.385 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=COc1ccc(Cl)cc12 587698256 NGQDRWJDUHESPN-ZRNGKTOUSA-N 438.680 4.380 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(OC(F)(F)F)ccc12 587717773 GQUMITKWYJZAJK-WNWIJWBNSA-N 445.210 4.217 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC23CN(C(=O)OC(C)(C)C)C3)N1 587769358 AOVHUIAGCGXRQD-YUNKPMOVSA-N 425.342 4.349 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(CN3CCOCC3)cs2)N1 587850496 ZBQZCZNAVIKQGL-RBZFPXEDSA-N 439.394 4.280 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnn(-c2ccc(F)cc2)c1C 587867432 FICPJWRAKAYQRK-UHFFFAOYSA-N 445.376 4.294 0 1 IIAF Cc1c(F)ccc2c1[C@@](c1ccccc1)(c1ccccc1CN1CCN(C)CC1)NCC2 962095132 WGUIXLDIQYPLOR-MUUNZHRXSA-N 429.583 4.319 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc(Br)c(F)cc2F)N1 962951267 FTLGHEFUCMIPEK-WFASDCNBSA-N 438.602 4.347 0 1 IIAF O=C(C[C@@]1(c2ccccc2)NCCc2nc3ccccn3c21)Nc1ccccc1OC(F)F 962984913 OOMLJDCRUIDZBH-VWLOTQADSA-N 448.473 4.354 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(CCCc3nc(C)ccc31)N(C(=O)c1ccccc1N)CC2 963155999 NGVFBPVFEPWEQG-MHZLTWQESA-N 443.547 4.268 0 1 IIAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@@H](NC(=O)CC(C)(C)C)[C@H]2c2cccs2)cc1 2356449750 WYAGPHRQJNAVEB-DPLHUUCSSA-N 444.597 4.016 0 1 IIAF CC[C@H](C)C(=O)OC[C@H]1[C@@H](c2ccc(O)c(OC)c2)OC[C@@H]1Cc1ccc(O)c(OC)c1 2356677810 JTBDDPIBRBMJNM-YJGYRPNBSA-N 444.524 4.251 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216421 JYQSZIIFDOENEM-SXLOBPIMSA-N 433.549 4.419 0 1 IIAF O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 13124138 DBRZLZGTFINYHF-BFHYXJOUSA-N 446.832 4.245 0 1 IIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc(C)s2)n2nccc2N1 40936679 AHKOOWLZQUXBJC-QFIPXVFZSA-N 437.544 4.030 0 1 IIAF CC(C)CN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NC3 45349917 IOBJMHIZVYPHEW-HXUWFJFHSA-N 435.543 4.445 0 1 IIAF COc1ccc(-c2ssc(=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-] 59100760 VDSZKMVSMIRNBW-UHFFFAOYSA-N 435.479 4.446 0 1 IIAF C[C@@H](CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624765 KOHAQNVGTABZFS-YYBFTGLVSA-N 436.677 4.383 0 1 IIAF in-vitro Cc1cccc(-c2nn(C(=S)Nc3cccc(F)c3)cc2-c2ccc3ncnn3c2)n1 72142868 ISXFZZRQEKMYIS-UHFFFAOYSA-N 429.484 4.347 0 1 IIAF CC(C)c1csc(-c2nnc(S(=O)(=O)Cc3ccc(Br)cc3)o2)n1 98082307 ITQMRLNYMLPAGT-UHFFFAOYSA-N 428.333 4.053 0 1 IIAF CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)O 102641029 GKQOAPLINABYCX-KFZJALRRSA-N 429.469 4.192 0 1 IIAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(Cl)c(C)c1)C(=O)N(CC)CC 103618063 RERYDNBCXNHKAJ-MRXNPFEDSA-N 447.008 4.359 0 1 IIAF CCOC(=O)CNC(=O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 145537954 IUSMCOBDYCMLFV-GOSISDBHSA-N 438.505 4.295 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N3CC[C@@H](O)C3)no2)cc1C#N 198847897 KLLWVQBRUNAYAP-XMSQKQJNSA-N 430.508 4.116 0 1 IIAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(Cl)cc(Br)c3[nH]2)cc1 586941173 PYJRXSAURDMWET-VOTSOKGWSA-N 440.750 4.378 0 1 IIAF CC(=O)N[C@H](Cc1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccc(Br)cc1 586984714 IFDYEEWMNFRYEL-GFCCVEGCSA-N 428.117 4.447 0 1 IIAF Cc1csc([C@@](O)(Cc2nc3cc(Br)c(F)c(F)c3[nH]2)C(F)(F)F)n1 587093919 IBBRDNHNQVGSOY-ZDUSSCGKSA-N 442.207 4.361 0 1 IIAF COC(=O)c1cc2nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c2c(F)c1Nc1ccccc1 587094937 WQRKCODOFMKGPQ-SNVBAGLBSA-N 438.381 4.362 0 1 IIAF CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccccc1 587771458 SVVHEWZXMAQHTO-GTJPDFRWSA-N 444.304 4.182 0 1 IIAF COCCOc1ccc([C@]2(CCCC(=O)O)c3cc(OC)ccc3CCN2C(C)C)cc1 962091128 MUZROGIBIWYBIO-AREMUKBSSA-N 441.568 4.485 0 1 IIAF COC(=O)C[C@@]1(c2ccc(F)cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962626494 GYQGKXBDQNWUGN-RPLLCQBOSA-N 430.523 4.379 0 1 IIAF COc1ccc(Nc2nc(Cl)c([C@@H]3NCCc4ccc(C(=O)N(C)C)cc43)s2)cc1 962933334 UKIVKALECPMHME-GOSISDBHSA-N 442.972 4.486 0 1 IIAF COC(=O)c1cc(-c2cccc([C@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c2)ccc1F 963526273 ODVOVZBFNFYXID-NVQXNPDNSA-N 449.478 4.156 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)N[C@H]4C[C@@H]4C)cc3)C2)c1F 1772578634 FFALRYSJOGNGCD-PZBISTMVSA-N 440.563 4.328 0 1 IIAF CC[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)nc4)ccc3n2)CCN1 1772598011 LAZIJOCRLNJLOI-OAHLLOKOSA-N 430.430 4.265 0 1 IIAF O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccncc3)nn2)c1 1857602408 LJDHETKRPNEOMJ-UHFFFAOYSA-N 425.492 4.162 0 1 IIAF Cc1cc(C)c(-c2ccc(=N)[nH]n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 1911583782 XVERARALPOVGNI-UHFFFAOYSA-N 425.492 4.399 0 1 IIAF CC(C)CC[C@H](O)[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356378450 KPXZHYLGRFOLAD-CMHTYOOJSA-N 434.661 4.301 0 1 IIAF C[C@@H](CC[C@@H]1OC[C@H]1C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356382894 RGPNYVBWRHBEEH-AJFWEOQBSA-N 434.661 4.399 0 1 IIAF COc1cc(-c2c([C@@H]3O[C@H](OC)[C@@H](C)[C@@H]3C)cc(OC)c(OC)c2OC)cc(OC)c1O 2356755986 JNOQQMDMFOMHER-DLWBYBSCSA-N 448.512 4.418 0 1 IIAF O=C(Cc1csc(-c2ccccn2)n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]21 2356763449 JQUCAZIAYCHXDH-ZFMISHDWSA-N 434.609 4.169 0 1 IIAF C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)Cc1ccc(Cl)cc1 61924219 PYXDDQSIFBRJLR-OBAATPRFSA-N 437.971 4.148 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1cccc(F)c1 199730891 ALLJQLTWNFOIEI-IBGZPJMESA-N 435.421 4.424 0 3 IIAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4081657 VCFMMUBJKICBLR-ZVDOUQERSA-N 426.925 4.343 0 1 IIAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)N[C@@H](C)c4ccccc4)c32)cc1 9645203 XYIXPYMTQXABHW-SFHVURJKSA-N 428.536 4.244 0 1 IIAF COc1ccc([C@H]2[C@H](C(=O)N3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 9776175 BBEZFGQDGSODMT-RPBOFIJWSA-N 448.563 4.167 0 1 IIAF Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 13136551 LJPGNXOIFNWKID-SXGZJXTBSA-N 431.964 4.299 0 1 IIAF C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3ccc(F)cc32)C[C@@H](C)N1C 13758943 WTZPZKVXLNWNIL-HZPDHXFCSA-N 437.494 4.282 0 1 IIAF COc1ccccc1[C@H](CNC(=O)Cc1ccccc1)N1CCN(C2CCCCC2)CC1 22940872 YYXOHTNVIPISIW-VWLOTQADSA-N 435.612 4.046 0 1 IIAF CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)N2CCCC2)C1 26723282 GXELPJLAYDYLJB-UWJYYQICSA-N 426.432 4.333 0 1 IIAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCCNC(=O)CCCCC1CCCC1)O2 27425519 DICRZYWLTDTDNL-SANMLTNESA-N 444.616 4.384 0 1 IIAF COc1ccccc1N1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)cc2)C1=O 29462035 YNJHCNYGWCDCLK-UHFFFAOYSA-N 437.492 4.195 0 1 IIAF COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4ccccc4)nc3)c2cc1OC 40900334 SNBQVLOBDRCPCE-UHFFFAOYSA-N 444.447 4.401 0 1 IIAF O=C(c1cc2ccccc2o1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21 58583232 QQFUXASKPHTHSX-FQEVSTJZSA-N 438.531 4.468 0 1 IIAF CC(C)N1CCC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72181243 DRWUWKNCGVEWML-FQEVSTJZSA-N 448.571 4.047 0 1 IIAF C[C@]12CC[C@H](S(=O)(=O)O)C[C@@H]1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 95618870 ZHIWICDXDMTIEM-SQEBMITESA-N 434.598 4.073 0 1 IIAF world COc1cccc(N2C(=O)C[C@@H](n3nc(Nc4cccc(C)c4)sc3=S)C2=O)c1 111099587 MOHDTOSGEKDTHE-MRXNPFEDSA-N 426.523 4.239 0 1 IIAF C/C1=C\CC(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@](S)([C@@H](C)C(=O)O)CC1 136016604 JPGNVTPOQRXCDY-OYRQPNHFSA-N 448.610 4.368 0 1 IIAF O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ncco2)cc1 166315400 NNCITNBVLCUINN-UHFFFAOYSA-N 439.880 4.422 0 1 IIAF N[C@H]1CC[C@H](Nc2cc(-c3cccc(N[C@@H]4CC45CCOCC5)n3)c(Cl)cn2)CC1 169703794 QGBWRRYBKYADNK-GQIGUUNPSA-N 427.980 4.460 0 1 IIAF CCCOc1ccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CCC)c2)cc1 169707305 VXLZZSCXLOXNNM-FQEVSTJZSA-N 446.551 4.355 0 1 IIAF COc1cc([C@H]2NC(=O)N=C(C)[C@H]2C(=O)OCCSC)ccc1OCc1ccccc1 169729913 RBBAFBCMFRVOLB-NHCUHLMSSA-N 442.537 4.022 0 1 IIAF C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](N)(O)C3CC3)cc2)ncc1C(F)(F)F 584905667 ZEHGENUDEXWDNX-GHMZBOCLSA-N 432.468 4.060 0 1 IIAF in-vitro CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)c1 586930920 PZDFKFXCVNGAMU-UHFFFAOYSA-N 435.553 4.092 0 1 IIAF CC(C)(C)OC(=O)N1CC2(Cc3nc4ccc(O)c5c4c(c3C2)-c2ccccc2C5=O)C1 586987819 HKKBVNCMPZEIFC-UHFFFAOYSA-N 428.488 4.488 0 1 IIAF CC(C)n1c(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1Br 587005310 SIKVCDGWMLKGKN-UHFFFAOYSA-N 426.112 4.236 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2cc3c(cc2[nH]1)OCCCO3)c1ccc(F)cc1 587170133 JKCJEUNEOGXBJG-UHFFFAOYSA-N 439.468 4.331 0 1 IIAF CN(CCc1nc2ccc(CO)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194807 XVEMXTGNZVYOMI-UHFFFAOYSA-N 427.504 4.479 0 1 IIAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(F)cc(Br)c2[nH]1 587258978 BWUNVDXKSDFCFK-HNNXBMFYSA-N 435.297 4.171 0 1 IIAF CCOC(=O)[C@H](c1cccnc1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332778 BCOYBFNDMRHMSK-HWBMXIPRSA-N 435.451 4.391 0 1 IIAF COc1cccc(CN2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)c1 587583484 SITFHICJJIZQMZ-QHCPKHFHSA-N 431.488 4.397 0 1 IIAF CCOC(=O)C[C@@]1(c2ccccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599271 DOEIEFBDMLKKEA-RDGATRHJSA-N 434.444 4.211 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccncc2)N1 587702418 DUDCDPFZFGIJJN-DYZYQPBXSA-N 431.227 4.283 0 1 IIAF C[C@H]1CN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)C[C@@H](C)N1C 618010064 PBAUKVCKKCMRSU-SZPZYZBQSA-N 445.655 4.418 0 1 IIAF COc1cc(/C=C2\C(=O)Nc3ccccc32)ccc1OCC(=O)N1CCc2ccccc21 653857556 WASLAAAVEUSMKE-ZHZULCJRSA-N 426.472 4.156 0 1 IIAF CC[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)nc4)ccc3n2)CCN1 1772581752 LAZIJOCRLNJLOI-HNNXBMFYSA-N 430.430 4.265 0 1 IIAF CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SC1CCCCC1 1857547377 YNYNIHPTYGGERR-UHFFFAOYSA-N 449.436 4.051 0 1 IIAF CC1(C)CCCN1CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857613029 CXIDVMOLCUSQHW-UHFFFAOYSA-N 441.626 4.269 0 1 IIAF CC=C(C)C(=O)O[C@H]1[C@H](O)[C@@H](OCC=C(C)CCC=C(C)CCC=C(C)C)OC[C@H]1O 2356457377 NPHCDNCRMLQFFQ-QENXHYHDSA-N 436.589 4.378 0 1 IIAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 2356643495 UNBXAWJAUSOPET-YTFSRNRJSA-N 436.600 4.331 0 1 IIAF CCCNC(=O)C1(C[C@H]2CC(c3ccccc3)=NO2)CCN(C(=O)c2ccccc2)CC1 36387261 TVUJIOFNTHHEQT-JOCHJYFZSA-N 433.552 4.019 0 3 IIAF CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(C(=O)OC)c(C)n1 599875 OFWJFZFMDUHKNG-UHFFFAOYSA-N 429.480 4.165 0 1 IIAF COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCCN1CCCCC1 3987591 YNBNVUOECVEHTD-UHFFFAOYSA-N 437.515 4.351 0 1 IIAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@H]1C(=O)NCCCN1CCCC1=O 4214924 UBZSSOKZZKCMPN-ZEQRLZLVSA-N 443.588 4.228 0 1 IIAF CN1CCCN(C(=O)[C@H]2CC23CCN(Cc2ccc(N(C)c4ccccc4)cc2)CC3)CC1 11913380 FNXCZOSXGTZKRR-AREMUKBSSA-N 446.639 4.221 0 1 IIAF CC(C)(Oc1ccccc1O)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27760929 KIDJMYVMUSQSMP-JXPHEJSSSA-N 427.497 4.486 0 1 IIAF Cc1ccccc1Oc1cccc(N(Cc2cncnc2)S(=O)(=O)CC(F)(F)F)c1 28386891 YUYULDDKAWEALP-UHFFFAOYSA-N 437.443 4.476 0 1 IIAF CCN(CC)c1ccc(C2=NN(C(C)=O)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)cc1 58583141 ZEQZWVXJKZPDND-NRFANRHFSA-N 425.529 4.256 0 1 IIAF CC(C)(CC(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)NC(=O)C1CCCC1 59084401 CPXZIWCTONHKMZ-DEOSSOPVSA-N 435.008 4.261 0 1 IIAF CCCCOCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081070 GQQKFKOJZUAQTM-SFHVURJKSA-N 442.537 4.104 0 1 IIAF COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1 95573404 ZPUAIXYROPYWKA-UHFFFAOYSA-N 447.988 4.355 0 1 IIAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CN(Cc5ccccc5F)C[C@@H]3N4)cc2)c1 100109029 MMNQAUQQDWQNRV-OOSCYNTBSA-N 429.539 4.134 0 1 IIAF Cc1ccnc2c(NC(=O)[C@H]3CC[C@H](CN4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)CC3)cccc12 101272462 YZICWGPLBOREGA-YHJOEHAESA-N 443.547 4.095 0 1 IIAF CCn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)cc2)sc1Cl 116445672 ILFKCBDQQRSMIT-ZDUSSCGKSA-N 441.359 4.377 0 1 IIAF COc1cc(-c2nc(Nc3cccnc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1 142200953 ZUVQRAIUGSBOKT-UHFFFAOYSA-N 429.406 4.142 0 1 IIAF CC(C)CN(Cc1ccc(N[C@H]2CC[C@H](O)CC2)cc1)S(=O)(=O)Cc1ccccc1 147293627 PUYZRMSKPCIHIS-PSWAGMNNSA-N 430.614 4.390 0 1 IIAF COc1cccc(CNC(=O)c2nc3cccc(SCCc4ccccc4)c3c(=O)[nH]2)c1 150283117 PBTKROVWJJJATH-UHFFFAOYSA-N 445.544 4.197 0 1 IIAF COc1ccc(CN2CCN([C@H](c3ccccc3)[C@@H](O)c3ccc(OC)cc3)CC2)cc1 169330575 CXQVHCCMMNXESQ-SXOMAYOGSA-N 432.564 4.296 0 1 IIAF CCN1C(NCc2cccc(Cl)c2)=N[C@H](CCc2ccccc2)[C@H](C(=O)OC)[C@@H]1C 169357517 BMYMKIJAZVZDER-MTNREXPMSA-N 427.976 4.300 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(OCCC4CC4)cc3F)C2)cc1 169709219 RSNYWYUVUKEGDR-HRAATJIYSA-N 427.520 4.254 0 1 IIAF C[C@H](NC(=O)c1ccon1)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709495 HLHBULAHVAGEOW-YOEHRIQHSA-N 446.429 4.237 0 1 IIAF Cc1cc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)cc(C)c1N(C)C 220297008 DZEKVHJXFVRKTK-UHFFFAOYSA-N 444.582 4.157 0 1 IIAF CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(O)cc([C@H]3CCC[C@H]3C)n2)c1O 299837357 OJYVDVJJTVJQMP-NEPJUHHUSA-N 425.938 4.371 0 1 IIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(Cl)nc(Cl)c2[nH]1 586953971 VKHXZTREDWMLTR-UHFFFAOYSA-N 426.310 4.189 0 1 IIAF O=C1CCc2cc3nc(-c4cccc(S(=O)(=O)Nc5ccccc5F)c4)[nH]c3cc2N1 587155264 CMKVIKMEVRZLGG-UHFFFAOYSA-N 436.468 4.055 0 1 IIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(O)cc4[nH]2)cn3C2CC2)C1 587172556 IFJRSHHNDJPBAC-CQSZACIVSA-N 447.514 4.042 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)C[C@@H]1CCCO1 587197735 UYXHEXZEROEHMX-KRWDZBQOSA-N 437.544 4.310 0 1 IIAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(F)cc2O1 587328422 AJQOROZFTSWELP-QPPBQGQZSA-N 436.366 4.286 0 1 IIAF Cc1nn(C)c(C)c1[C@]1(/C=C/N(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338538 CSZDAAOZQULZRI-HPRXZKPJSA-N 435.499 4.211 0 1 IIAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514355 NVOLTSZPINDROI-XPGGBCAFSA-N 426.557 4.356 0 1 IIAF C[C@@]1(CC(=O)Nc2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567185 FWQLUUMMSKZTTF-REWPJTCUSA-N 425.387 4.420 0 1 IIAF COc1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccnc1Br 587682099 MLUMYLSTCWPLQL-CLAHSXSESA-N 430.115 4.378 0 1 IIAF O=C(O)CCCCCC[C@@]1(c2cccc(F)c2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962915084 AIWRMBMQNNBZCQ-WMZHIEFXSA-N 435.442 4.372 0 1 IIAF CC(C)(C)OC(=O)NC[C@H](CC1CC1)[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962965518 LFOLINRKODXGHI-GEWABHDNSA-N 444.906 4.199 0 1 IIAF COc1ccc([C@]2(CC(C)(C)C(=O)O)N[C@@H]3CC[C@H]3c3ccc(OC)cc32)c(OC)c1 962995227 MPIMNXBRWAIIME-HCYUJWNOSA-N 425.525 4.306 0 1 IIAF COc1cccc2ccc([C@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)nc12 963132818 CNCGRGDPTDGODP-QAPCUYQASA-N 441.509 4.036 0 1 IIAF C[C@]1(CC(=O)c2ccco2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963469097 JVIMZCWHPDEDRZ-FNZWTVRRSA-N 442.471 4.401 0 1 IIAF CC(C)CN(C)C(=O)C1CCN(Cc2cccc(NC(=O)c3cncc(Cl)c3)c2)CC1 1772597785 MZNCZFPEIFGFLL-UHFFFAOYSA-N 442.991 4.314 0 1 IIAF COc1cc(N(CC2CC2)c2cccc3c(C)ccnc23)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772655849 OMRSXAMKMACUON-MOPGFXCFSA-N 431.492 4.398 0 1 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4043843 VDVKPJSXLRMBCW-ILBGXUMGSA-N 446.551 4.080 0 1 IIAF COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4207572 RQELASAZYYWYSX-IEBWSBKVSA-N 425.287 4.377 0 1 IIAF CCCCNC(=O)[C@@H]1C(c2ccccc2OCC)=NO[C@@H]1c1ccc(OC)cc1OC 4296631 PXWSZUVTDCNWPL-FYYLOGMGSA-N 426.513 4.111 0 1 IIAF COc1cc2c(C(=O)N3CCCC[C@@H]3c3cccnc3)cn(CC(C)C)c(=O)c2cc1OC 4763125 TWZFGGASFOMTDQ-JOCHJYFZSA-N 449.551 4.437 0 1 IIAF Cc1cc(C(=O)NCc2ccccc2-n2c(=O)c3c(C)onc3c3c(Cl)cccc32)no1 13439811 FDUSAXPFANNETG-UHFFFAOYSA-N 448.866 4.320 0 1 IIAF Cc1ccc2c(N3CCN(CCc4cccc(N5CCCOC5=O)c4)CC3)cccc2n1 13979452 DSVNWBCSOKKCGQ-UHFFFAOYSA-N 430.552 4.255 0 1 IIAF O=C(CNCC1CC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 26497691 OQKJWWIZEXVZPT-UHFFFAOYSA-N 442.604 4.088 0 1 IIAF Clc1ccc(-c2nc3c(N4C[C@H]5CCN(Cc6ccccc6)[C@H]5C4)ncnc3o2)cn1 36338423 BEZADOVZHRCEFY-MSOLQXFVSA-N 432.915 4.044 0 1 IIAF C[C@H](N)C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 45245339 WKXXKYIQGBPWCP-LPHOPBHVSA-N 448.592 4.145 0 1 IIAF CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)nc2)cc1)C(=O)O 72125750 CNDXJDDRIDMLSB-NRFANRHFSA-N 432.480 4.232 0 1 IIAF COc1ccc(Nc2ncc3c(n2)-c2ccc(C(F)(F)F)cc2NC(=O)C3)cc1OC 73198486 RKTKQLKLFLJLGG-UHFFFAOYSA-N 430.386 4.418 0 1 IIAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1Cc1ccsc1)[C@H](c1ccccc1)CN2 82209412 DODWPVOUPVZZEH-FQEVSTJZSA-N 436.581 4.127 0 1 IIAF COc1cc(Cl)c2c(c1)CCN2c1nc(Cl)cn([C@@H](COCCF)C2CC2)c1=O 95601446 ZTEOHORONXXAMF-INIZCTEOSA-N 442.318 4.190 0 1 IIAF Cc1cc(-c2cncnc2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12 96167709 FDTSDEMNVLXVSU-UHFFFAOYSA-N 427.512 4.008 0 1 IIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(OC)C1 96935089 PCOJXJDERCUUJF-UHFFFAOYSA-N 446.910 4.274 0 1 IIAF O=S(=O)(c1cccc(F)c1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 100096669 MJTXLWYIGUTSHO-SRQLCYDRSA-N 434.536 4.125 0 1 IIAF Cc1nc(N[C@H](C)c2cccc(O[C@H](C)C(N)=O)c2)cc(-c2ccc3ncsc3c2)n1 142496601 NINBAFDIFIGDFI-ZIAGYGMSSA-N 433.537 4.487 0 1 IIAF Clc1ccc2c(NCCCNc3cc(Cl)nc(N4CCOCC4)n3)ccnc2c1 204934559 IRLXETKHHCSRRM-UHFFFAOYSA-N 433.343 4.082 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 213975060 LYRMWFOTQYRZNC-HWBMXIPRSA-N 432.451 4.140 0 1 IIAF COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)cc1-c1ccc(C(C)=O)cc1 261131163 LDXYANKTGSBMSY-QFIPXVFZSA-N 432.476 4.214 0 1 IIAF CN1CCN(c2ccc3nc(/C=C\c4cccc(I)c4)[nH]c3c2)CC1 587185088 WYEZBFREUHXVEF-YVMONPNESA-N 444.320 4.090 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@H](N=O)C(=O)Nc1cccnc1)CC2=O 587469632 JIDRANJHCOSPAB-NOZRDPDXSA-N 445.475 4.374 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1c(C(=O)O)[nH]c3cc(OC)cc(OC)c13)CC2=O 587480644 FLPHJXFINBXKPC-SFHVURJKSA-N 425.437 4.248 0 1 IIAF O=C(O)[C@@H]1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)ccc2O1 587550403 AEURHBSVENTWJW-YCRNBWNJSA-N 438.819 4.138 0 1 IIAF COc1ccccc1-n1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587578819 BDDPLWBFTQSLKJ-WIOPSUGQSA-N 428.444 4.464 0 1 IIAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC[C@@H]1CO1 587617032 ODVJDPALBLGAJV-PMHROOCVSA-N 434.444 4.055 0 1 IIAF O=C([C@@H]1CCN(Cc2ccccc2)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661021 KXRVHJAIBPMPIQ-HXUWFJFHSA-N 427.479 4.365 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNc3nc(Br)ccc32)N1 587679729 GMVSCWCHHPILRP-XYZCENFISA-N 441.142 4.339 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(Br)ccc12 587679937 GCDTYNXAYPKIAS-CQLKUDPESA-N 440.110 4.081 0 1 IIAF CC(=O)Oc1ccc([C@@]2(C)c3ccsc3CCN2Cc2cccn2C)cc1OC(C)=O 962374173 OLNSKTRYEJUGPH-DEOSSOPVSA-N 438.549 4.259 0 1 IIAF CC(=O)c1ccc2c(c1)[C@@]1(CCCc3occc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962619862 HIJVLWXDTZPAJA-CYFREDJKSA-N 425.481 4.309 0 1 IIAF CCC(=O)N1CCN([C@@H](CC)c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)[C@H](C)C1 1772576173 RUNQMEGWILLSTQ-XXBNENTESA-N 432.568 4.088 0 1 IIAF CC(C)c1cc(C(=O)NC[C@H]2CCN(CCc3ccc(OC(F)(F)F)c(F)c3)C2)on1 1857607862 PCJXDEBLVOSOBD-OAHLLOKOSA-N 443.441 4.130 0 1 IIAF FC(F)(F)c1cnc(N2CCC[C@H](NC(=S)Nc3cccnc3)CC2)c(Cl)c1 1857620024 YBKMBCPAJGHYLM-ZDUSSCGKSA-N 429.899 4.494 0 1 IIAF Cn1c(Cl)c2c(c1C(=O)NCc1ncccc1OCC(F)(F)F)CCC(C)(C)C2 1857640093 UYFGCFWWQASWNQ-UHFFFAOYSA-N 429.870 4.460 0 1 IIAF O=C(NC1CCCC1)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cc1cccs1 4411553 CRZVIMUDNUKTIP-UWJYYQICSA-N 432.611 4.160 0 3 IIAF CCOC(=O)[C@]12Cc3cc4c(cc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12)OCO4 36382896 CORKOVZOKDYOSA-SQHAQQRYSA-N 441.483 4.170 0 3 IIAF Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC/C=C/I)N3C)cc1 26834591 JYVUVBBGJVSAKX-DXWKFQSLSA-N 425.310 4.053 0 1 IIAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3cc(F)ccc13)C1CCC1)CO2 40943529 BAIWKWLUINJQMA-SFHVURJKSA-N 439.506 4.336 0 1 IIAF in-vitro Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4ccc(C)cc43)c2)c(C(=O)O)c1 40973244 PAVGCXGVGFDVPX-UHFFFAOYSA-N 448.500 4.446 0 1 IIAF Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCCN5CCNCC5)c4)cc3)nc12 45201810 FFJGFJAYOYLXTL-UHFFFAOYSA-N 425.580 4.200 0 1 IIAF CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2cn1 71330096 VOUWWDODJIGHCX-UHFFFAOYSA-N 434.393 4.117 0 1 IIAF CC(C)CN(C)C(=O)c1cnc(N2CCOCC2)nc1-c1ccc(-c2ccccc2)cc1 82153646 BAIRXXHOFJDAAC-UHFFFAOYSA-N 430.552 4.375 0 1 IIAF COc1cc2c(cc1OC)[C@H]1[C@@H](CO2)Oc2c(ccc3c2C=CC(C)(C)O3)[C@H]1OC(C)=O 95575249 ICPRWAUAUFZZDE-AOHZBQACSA-N 438.476 4.429 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc(O)c31)[C@@H]1CC[C@@H](C2)N1 100633325 KIQNADMCQROKAV-LRDDRELGSA-N 436.455 4.085 0 1 IIAF Cc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1 147433341 XAYXVBCQMWVONF-UHFFFAOYSA-N 426.402 4.451 0 1 IIAF CN1C(=O)[C@H](Cc2ccc(-c3ccnc4[nH]ccc34)cc2)NC(=O)c2cc(Cl)ccc21 169705905 HTGMQNUJODTQNX-FQEVSTJZSA-N 430.895 4.201 0 1 IIAF Cc1c(NS(=O)(=O)c2ccc(-c3ccc(CN(C)C)cc3)cc2)c(CC(C)C)nn1C 199942418 LHSFUTANKJPACJ-UHFFFAOYSA-N 440.613 4.456 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc4nc(O)[nH]c4cc3[nH]1)N2 587032312 SSKRKTOVRDJECG-ISKYKNHCSA-N 426.527 4.272 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348874 HRZOVGBGYBNODK-RCZVLFRGSA-N 436.435 4.357 0 1 IIAF CCOC(=O)CCC[C@@]1(c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587769928 HCKUSIJMFSQOLV-LHSJRXKWSA-N 435.337 4.494 0 1 IIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(CO)c1ccc(F)cc1F 961752883 WBUBOBCTJVAHIQ-XMMPIXPASA-N 430.495 4.352 0 1 IIAF COc1cc2c(cc1OC)[C@H](c1nc3c(Br)cccc3n1C)N(C)[C@H](C)C2 962573555 SMXLVYJSVDWNLM-MPBGBICISA-N 430.346 4.319 0 1 IIAF O=C1OCC[C@@H]1Oc1cccc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1 962947890 CRMNIPTWKAMKMH-LEWJYISDSA-N 447.453 4.141 0 1 IIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2ccc(Br)cc2F)(C2CC2)N1 963227048 MBJFAYRSDSNVBR-UNMCSNQZSA-N 441.300 4.389 0 1 IIAF CC(C)c1ccc([C@]2(CCCC(=O)O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963240269 YTDDITJXEFTKOD-BVAGGSTKSA-N 432.520 4.456 0 1 IIAF C[C@@H](c1cc(-c2cccc(F)c2F)no1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F 1772601464 LDCIXNFGKDVQBJ-LAJNKCICSA-N 432.377 4.181 0 1 IIAF COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(C4CCCC4)c3=O)noc1-2 1857616330 YBKREIHNMMGNNR-UHFFFAOYSA-N 436.512 4.015 0 1 IIAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356311023 BTIMOGDRGBOQII-QLDPDFBXSA-N 439.625 4.276 0 1 IIAF C[C@H](C=CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356478071 QSXDPPCWQOXDPP-VZOHGSGCSA-N 448.644 4.251 0 1 IIAF O=C(NC[C@H]1CCCO1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2 3042235 JBLWUXFWYALTNJ-MRXNPFEDSA-N 434.920 4.027 0 3 IIAF O=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(CCCCCCF)C1=O 12358430 UALXBJPTYCHHJQ-QFIPXVFZSA-N 429.488 4.407 0 1 IIAF CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)nc1 13588353 AJIRASBZKXSTKY-UHFFFAOYSA-N 428.258 4.038 0 1 IIAF NS(=O)(=O)c1ccc([C@@H](Nc2nc3ccccc3s2)C(=O)c2ccc(F)cc2)cc1 13588956 KNTSICBLNAURTI-LJQANCHMSA-N 441.509 4.119 0 1 IIAF Cn1ncc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1cccc(C(F)(F)F)c1 28889804 BWGFZDUSGNRJEF-UHFFFAOYSA-N 432.402 4.075 0 1 IIAF OC[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3cccnc3)CCCCN12 95873964 FYNGMEXMHRAXSR-ZONZVBGPSA-N 431.555 4.312 0 1 IIAF CC(C)C[C@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1 103197163 BOLOCLITWRGHFA-IBGZPJMESA-N 432.532 4.384 0 1 IIAF CCOC(=O)CCSc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1 103203635 FTHKFHUYIWKJMG-UHFFFAOYSA-N 434.514 4.225 0 1 IIAF CCN(C(=O)c1ccncc1)c1cc(C(=O)N[C@H](C)COC)cc(-c2ccc(C)cc2)c1 143537792 SPZMQVOGNHWTSI-LJQANCHMSA-N 431.536 4.488 0 1 IIAF COC(=O)c1sc(NC(=O)C2=C(C(=O)O)C3CCC2CC3)c(-c2nc(C)cs2)c1C 146747686 GMHVWEHPEIYSNH-UHFFFAOYSA-N 446.550 4.415 0 1 IIAF COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)OCc1ccccc1)OCO4 169319062 WUDALYIQLSISIA-MZKUHISZSA-N 449.503 4.156 0 1 IIAF COc1ccccc1N1C(=O)CS[C@@H]1c1cccc(C(=O)NCCc2ccc(O)cc2)c1 169343559 CTYHYEOMAVJPMK-RUZDIDTESA-N 448.544 4.152 0 1 IIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Cl)ncc3[nH]2)C[C@@H](C)O1 586967812 GDBWVTNRKUUIQO-CHWSQXEVSA-N 440.960 4.460 0 1 IIAF CCOC(=O)[C@]1(c2ccc(Cl)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335862 WZPDTXXIOHJYPM-NZQKXSOJSA-N 441.842 4.397 0 1 IIAF O=C1c2ccc(O)cc2O[C@](c2ccccn2)([C@@H](O)c2ccccn2)[C@H]1c1ccc(F)cc1 587338895 ORHMMJXFKKDFQC-RNXOBYDBSA-N 442.446 4.309 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(Br)cncc1Br)[C@@H](C2)C3=O 587417411 KESPNVYMJAWBKC-XXFAHNHDSA-N 425.076 4.104 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C[C@](C(=O)C(C)C)([C@H](C)CC(=O)O)CC[C@H]1C)[C@@H](C2)C3=O 587448542 DRPITIXMYJGSEL-RNVFIADOSA-N 428.525 4.324 0 1 IIAF C[C@@]1([C@@H]2CN(C(=O)OCc3ccccc3)CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587513309 JCZIYXJIVZGOOP-OZXSUGGESA-N 435.520 4.327 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1nn(-c3ccccc3)nc12 587582749 QSOSWJWLXYFOKX-OFVILXPXSA-N 425.444 4.166 0 1 IIAF COc1ccc(Br)nc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587677512 AWCCHLSXSQDEDX-ZKANADHPSA-N 430.115 4.378 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC[C@@H]2NC(=O)OCc2ccccc2)N1 587742052 JDYFDYHNFIOBDC-YIILKADPSA-N 433.321 4.407 0 1 IIAF CCOC(=O)COc1cccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587789017 ARTDWKGELYJJRK-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF Cc1c(O)ccc2c1[C@](c1cnc3ccccc3c1)(c1ccc(F)cc1F)N[C@H](C(=O)O)C2 963550450 LVNIQSDDMVUZOG-NVQXNPDNSA-N 446.453 4.418 0 1 IIAF COc1cc2c(cc1OC)-c1c(c(=NCCCN3CCCC3)c3ccccc3n1C)CC2 1772617691 HFQYZMRTHZMMPE-UHFFFAOYSA-N 431.580 4.348 0 1 IIAF CCN(CC)C(=O)c1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1C 1772643142 CBBYSMQVHJHVOR-NOZRDPDXSA-N 425.592 4.454 0 1 IIAF CN(C)C(=O)[C@H]1[C@@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1ccc(Cl)cc12 13497247 DLLDPSOJJYXLHU-HLIPFELVSA-N 436.364 4.242 0 1 IIAF CCCCn1c(Sc2nc3cncc(Br)c3s2)nc2c(N)ncnc21 14974530 VHLFTUHBRMZQLI-UHFFFAOYSA-N 436.364 4.127 0 1 IIAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCCc4ccccc43)C(F)(F)F)cc12 28467433 LVBXWCZTJPHGHX-OYHNWAKOSA-N 446.425 4.239 0 1 IIAF COc1ccc2nccc([C@@H]3CN([C@@H]4CCN(Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 28892415 INUSZQXXBJRUKZ-CLOONOSVSA-N 442.519 4.493 0 1 IIAF NC(=O)c1ccc2nc(-c3ccc(S(=O)(=O)Nc4ccc5ccccc5c4)cc3)[nH]c2c1 34392769 NDFFIDXWQGDNAR-UHFFFAOYSA-N 442.500 4.283 0 1 IIAF O=C(NCc1ccc(Cl)cc1Cl)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1 45339352 AYIKOADVZBGFIE-UHFFFAOYSA-N 445.343 4.280 0 1 IIAF CCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2Cl)C1=O 66104177 PFUKSWGPHRDSII-WIYYLYMNSA-N 428.319 4.180 0 1 IIAF COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(OC)[C@H](O)C[C@H]3c2ccccc2)cc1 95590486 OLHDAACFTXKKEU-CYUUXAIJSA-N 448.515 4.390 0 1 IIAF O=C(C1CCCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1 95873187 VCQGSBPJXFZGLC-CYXNTTPDSA-N 436.571 4.434 0 1 IIAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccc(F)cc3)oc12 100270105 KDGBOKJIJDGQGA-RTWAWAEBSA-N 447.418 4.325 0 1 IIAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 100286604 KVVXQUJHCVODME-RBUKOAKNSA-N 443.286 4.442 0 1 IIAF CCO/C(O)=C1\C(C)=Nc2nc(SCc3cccnc3)nn2[C@H]1c1ccc(OC)cc1 101907779 YPANRSDUFLZCIO-WOOAAIBNSA-N 437.525 4.476 0 1 IIAF CCN(CCn1ccc(-c2ccc(F)cn2)n1)C(=O)c1cc(C)ccc1-c1ncccn1 143664566 UWSKCHSHSADTPE-UHFFFAOYSA-N 430.487 4.012 0 1 IIAF CCOC1(F)CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@@]21N=C(N)N(C)O1 146793693 BBCURAZRWRCUAL-STEQJIOHSA-N 434.515 4.389 0 1 IIAF O=C(NCCc1ccccc1)[C@H]1CC[C@]23CCN(CC4CC4)C[C@@]2(Cc2ccc(O)cc23)C1 169727643 GZXQLSMWBRUUDH-TUMTZTIRSA-N 444.619 4.447 0 1 IIAF CC(=O)Oc1ccc2c(=O)c(-c3ccc(NC(=O)COc4ccccc4)cc3)coc2c1 473090792 PGGOXBZKHUXDGT-UHFFFAOYSA-N 429.428 4.403 0 1 IIAF CC(C)(C)OC(=O)N1CCOC[C@H]1Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586987951 IMUCYOZDUFCBIV-MRXNPFEDSA-N 446.503 4.330 0 1 IIAF COc1cc2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)[nH]c2cc1OC 587007255 YRGAFGZIHBEMBW-UHFFFAOYSA-N 440.297 4.220 0 1 IIAF O=S(=O)(c1ccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1)C(F)(F)F 587008516 XNECTPSBFZOCLK-UHFFFAOYSA-N 445.220 4.162 0 1 IIAF COC(=O)C[C@@]1(c2ccccc2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350319 KDLPCIGKSRJVDC-ZCYQVOJMSA-N 436.435 4.357 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CC(c1ncc3c(Cl)nccn13)C2 587551796 JTFNPNVTUNVOIW-XJCQOYGMSA-N 433.851 4.366 0 1 IIAF O=C(O)/C=C\C1=COc2ccccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587613924 ZMEHGJBNPSYWSV-OAZAQOAKSA-N 428.396 4.166 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3nnc(C4CC4)s3)c(=O)c3ccccc23)c(O)c1 587671343 VPTSTLNEIGJXGF-UHFFFAOYSA-N 433.537 4.333 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(Cc3ccc(F)cc3)nn2)N1 587736601 SLJJEGSPLTVTKU-YUNKPMOVSA-N 433.300 4.165 0 1 IIAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769833 OUVIGQURLGZCDB-QKVFXAPYSA-N 431.305 4.174 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C1CCN(c2ncccn2)CC1 587866264 HWRCSUROXMXWJM-UHFFFAOYSA-N 445.445 4.314 0 1 IIAF C[C@@H]1CN(Cc2ccccc2)CC[C@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962639875 MOYOITAQNRKVOR-MERSGSKISA-N 429.564 4.071 0 1 IIAF CCOC(=O)Nc1ccsc1[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962702135 LECISIWNBDOTTD-KGLIPLIRSA-N 432.395 4.163 0 1 IIAF O=C(c1ccc(F)cc1)N1CCC2(CC1)c1cccc(F)c1CCN2[C@H]1CCSC1 962704388 KUHUYYJGMDQLFZ-IBGZPJMESA-N 428.548 4.460 0 1 IIAF COc1cccc(C2=C[C@@]3(N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)c3cccc(C)c3O2)c1 963528622 UTOUSBAHOZJSDO-KDYSTLNUSA-N 443.499 4.294 0 1 IIAF Cc1cccc(C)c1OCC(=O)N[C@H]1CC[C@H](OC(=O)COc2c(C)cccc2C)CC1 1857534046 NIYUJAQZOFDOHY-HZCBDIJESA-N 439.552 4.349 0 1 IIAF COc1ccccc1-c1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1 1857548213 PETJZGLWPAIPRN-UHFFFAOYSA-N 428.598 4.247 0 1 IIAF CC(C)(O)[C@@H](O)CC[C@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1 1857580695 JYXCVFIUDLCRRM-HWBMXIPRSA-N 426.509 4.094 0 1 IIAF CCCCN1CCN(c2nc(=O)c3cc(C(F)(F)F)cc(-n4cccc4)c3s2)CC1 1857590867 VAAZGTTUHVKJCF-UHFFFAOYSA-N 436.503 4.388 0 1 IIAF O=C(N[C@@H](C[C@@H]1C(=O)Nc2ccccc21)C(=O)OCc1ccccc1)OCc1ccccc1 1857654886 NVAQKCTUPFIUMI-GMAHTHKFSA-N 444.487 4.151 0 1 IIAF O=C(NC1C[C@@H]2CC[C@H](C1)N2C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 12644040 RPVNZAWBIAKSTB-WIZORTMXSA-N 436.600 4.160 0 3 IIAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764824 SQNWIJPVWLTPDH-FYYLOGMGSA-N 436.552 4.246 0 1 IIAF CC(C)Cn1cc(NC(=O)N(Cc2ccco2)C2CCN(C)CC2)c2ccccc2c1=O 9227622 KLTOHUCZVUZDPA-UHFFFAOYSA-N 436.556 4.379 0 1 IIAF O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@H](CN1CC[C@@H](O)C1)c1ccccc1 13488474 VQLWORQLQXNPGX-DENIHFKCSA-N 444.453 4.070 0 1 IIAF O=C([C@@H]1CCOC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 26501714 NQCPEJHYEAKQBY-QGZVFWFLSA-N 429.561 4.125 0 1 IIAF COC(=O)Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O 29211431 OAZHIGHAHFEANM-UHFFFAOYSA-N 431.275 4.260 0 1 IIAF O=c1c(NCC2CCOCC2)nc2ccc(-c3ccncc3)nc2n1CC1CCCCC1 43070699 XJDPFZZXEVNDLY-UHFFFAOYSA-N 433.556 4.272 0 1 IIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)(C)C)c2)CC1 64528363 HQKMGBJLQVCDTB-BJKOFHAPSA-N 444.566 4.240 0 1 IIAF O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1 82151485 XGHDTBDQWBFYFO-UHFFFAOYSA-N 444.413 4.303 0 1 IIAF COc1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2C[C@H]2CCCO2)cc1 82181435 XGCBSBROHBZYKK-HXUWFJFHSA-N 433.487 4.432 0 1 IIAF O=C1NCCc2ccc(OCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc21 95557184 IHIMEHQDIJSRNN-UHFFFAOYSA-N 448.394 4.261 0 1 IIAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)c4cccnc4)CCCCN3[C@H]2CO)cc1 95874724 MNVKTPNSCZKPGU-PVHODMMVSA-N 441.575 4.122 0 1 IIAF NC(=O)c1cc(-c2cn[nH]c2)cn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc12 113657170 FIYJBZFUABAWAP-UHFFFAOYSA-N 448.530 4.495 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N3CC[C@@H](O)C3)no2)cc1C#N 198847887 KLLWVQBRUNAYAP-GCJKJVERSA-N 430.508 4.116 0 1 IIAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc([C@@H]3CCN[C@H](C)C3)n2)on1 202670330 FGFQOYGAJFIYLV-GDBMZVCRSA-N 436.564 4.400 0 1 IIAF CCc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1ccc(Cl)c(F)c1Cl)C2 225966037 UDMMJVVWBQYUKQ-SNVBAGLBSA-N 434.302 4.462 0 1 IIAF CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CSC[C@@H]3[C@H]2c2ccccc2)CC1 253668073 VFUDBKCHSYKJLA-NNDHNKOGSA-N 446.664 4.483 0 1 IIAF CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1 261130041 KXXRJPLVGJYKNI-SHTZXODSSA-N 437.656 4.368 0 1 IIAF COc1cc(C)cc(-c2c(-c3cc(NCCCCO)nc(-c4cccnc4)n3)cnn2C)c1 299837374 KAYHHJAEFVZVEO-UHFFFAOYSA-N 444.539 4.108 0 1 IIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1 586926830 QTWDVZZDQMHIDC-UHFFFAOYSA-N 434.517 4.361 0 1 IIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(Br)cc(Cl)c3[nH]2)s1 587023777 ILVYQATWWPLYLB-UHFFFAOYSA-N 444.742 4.768 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc4c(cc3[nH]2)OCCCO4)cc1 587041556 XOHJBVWRPWOKDE-GOSISDBHSA-N 425.510 4.011 0 1 IIAF COC(=O)c1cc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2cn1 587120028 OCEIUSVHLPHQFZ-UHFFFAOYSA-N 438.369 4.140 0 1 IIAF C=CN1CC[C@H]([C@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587344249 MARYIYWDLIXZGN-SYVJQLTCSA-N 444.462 4.173 0 1 IIAF COc1ccc(OC)c([S@](=O)c2ccccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587411297 ZELUKERJLUBIPY-JCOAXYOVSA-N 437.517 4.468 0 1 IIAF Cc1ccc([C@@]2(c3ccc(C(F)(F)F)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)nc1 962916193 CCZRDPPDSAGQCZ-PGRDOPGGSA-N 430.401 4.439 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(C[C@@H]1CCC[C@H](N)C1)N(C(=O)c1ccccc1N)CC2 963155392 GUUWEBFOSMAPPD-LGRWACDXSA-N 437.584 4.107 0 1 IIAF O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC[C@@H](OCc2cccnc2)C1 12434897 MOHODDZTLPZKBE-QGZVFWFLSA-N 445.878 4.263 0 3 IIAF C[C@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61895441 FIPRBTXEIOVFFK-AREMUKBSSA-N 428.488 4.255 0 3 IIAF O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1CCc1ccccc1 2909117 ZAVSSPYNSTYUSQ-UHFFFAOYSA-N 446.557 4.001 0 1 IIAF CN(Cc1cccs1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13802496 BCMVUEDKNGBXFR-UHFFFAOYSA-N 434.613 4.339 0 1 IIAF CCCC[C@H](Oc1ccccc1)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 26987636 FKWUTGMTXJQTHC-QHZRRLFPSA-N 444.568 4.309 0 1 IIAF O=C(O[C@@H](Cn1nnc2ccccc21)C(=O)c1ccc(Cl)cc1Cl)c1cccnc1 103293228 GXRCXJHQJMAHSV-IBGZPJMESA-N 441.274 4.242 0 1 IIAF CC(=O)OCCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 118271732 RLOYMRTUJKSDRO-QFIPXVFZSA-N 446.507 4.202 0 1 IIAF C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NCCOCC)nc23)c1 140245154 SKVXKZBOQDBKCI-UHFFFAOYSA-N 427.464 4.050 0 1 IIAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)Cc2ccccn2)cc1 141671001 DJQWSLSQBBVDOS-UHFFFAOYSA-N 436.515 4.442 0 1 IIAF OCc1cc([C@@H](O)CNCCc2ccc(N3CCC(c4ccccc4)CC3)cc2)ccc1O 169351196 SEDNZGDHRYJVMY-NDEPHWFRSA-N 446.591 4.134 0 1 IIAF CNc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncn1 169704659 OMDIMLNDVJEWLS-UHFFFAOYSA-N 441.417 4.184 0 1 IIAF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cnn(C)c1 205793288 SUINKIIVSSUICN-XZOQPEGZSA-N 445.498 4.006 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CCOCC1 261082462 BWSCHPAOVNLCBH-XYWHTSSQSA-N 442.600 4.086 0 1 IIAF Fc1cc(Br)c2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2c1 587114107 YZFZSQDGJWOMMH-UHFFFAOYSA-N 441.186 4.185 0 1 IIAF O=S(=O)(NCc1nc2ccc(SC(F)(F)F)cc2[nH]1)c1ccc(F)c(F)c1F 587134352 OXTLCPZNISUYTB-UHFFFAOYSA-N 441.378 4.071 0 1 IIAF Clc1c(Br)cnc2[nH]c(-c3cncc(I)c3)nc12 587184301 ICGOTWDDQGHQFH-UHFFFAOYSA-N 435.450 4.040 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccc3ccccc3c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439591 BTHANSLSLHEVOF-FQRUVTKNSA-N 430.456 4.014 0 1 IIAF CC(=O)N1CCN(c2ccc(F)cc2[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587508132 YWEZIHXMTVQFAS-SANMLTNESA-N 436.527 4.254 0 1 IIAF CC(C)(C)OC(=O)N1CCC([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587583215 QZTPTLXFYODAAB-DENIHFKCSA-N 425.481 4.370 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C(=O)O)cc2)(c2cc[nH]c2)N1 587788784 ADVFALKIZXPLTM-QKVFXAPYSA-N 429.289 4.441 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587793325 DIRDCVJSRQSHEW-JLCFBVMHSA-N 448.332 4.197 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cn2c(C)c(Br)ccc2n1 587869629 OGFLSIPPZQWPIX-UHFFFAOYSA-N 443.276 4.495 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](C)[C@@H](O)c3ccc(OC)cc3)nc2c1 587934310 BYLCEYKASYBMNP-BBATYDOGSA-N 433.302 4.348 0 1 IIAF O=c1oc2cc(OCCNC3CCN(Cc4ccccc4)CC3)ccc2c2c1CCCC2 653696876 QZRBOLHGJBENEV-UHFFFAOYSA-N 432.564 4.305 0 1 IIAF CCN(CC)c1ccc2cc(-c3nnc(Nc4cc(OC)ccc4OC)o3)c(=O)oc2c1 653882896 VGKFNZREJPXKJW-UHFFFAOYSA-N 436.468 4.450 0 1 IIAF O=C(O)CCC[C@]1(C(F)(F)F)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962961194 REPJUAZSXJYYNJ-KRWDZBQOSA-N 425.369 4.369 0 1 IIAF CN1C(=O)C[C@H]2CN[C@H](c3cn(Cc4ccccc4)nc3-c3cccnc3)c3cccc1c32 963017303 CJTRJBSPGKRMKX-DCFHFQCYSA-N 435.531 4.136 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2coc3cc(F)ccc3c2=O)N1 963179822 ZYEISIWTOKIKGB-CXAGYDPISA-N 441.764 4.293 0 1 IIAF Cc1cc2c(cc1O)[C@](C)(CC(=O)c1ccc(Cc3ccccc3)cc1)N[C@H](C(=O)O)C2 963524430 LBXNDXIJKSDHIS-HOFKKMOUSA-N 429.516 4.379 0 1 IIAF C[C@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21 1857579723 GMFSKAXYGCVANE-GFCCVEGCSA-N 430.418 4.028 0 1 IIAF CCCCc1nc2ccnc(O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 11687721 XUZIAARJXWYAQV-UHFFFAOYSA-N 425.496 4.375 0 1 IIAF O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc(C(F)(F)F)cc1 13601586 WLXOQOCKAPACAU-HXUWFJFHSA-N 441.384 4.390 0 1 IIAF C[C@@H]1CCCCN1CCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 20682133 GNIBTOXTBFKARC-OAHLLOKOSA-N 431.462 4.019 0 1 IIAF Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCCN3CCOCC3)c2n1 34121908 HYWCJIQPOAEWLG-UHFFFAOYSA-N 434.588 4.269 0 1 IIAF CC(=O)O[C@@H](C[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]23COC(=O)C2=CCC[C@@H]31)c1ccoc1 36374487 RISODYLYNMYPPG-KPVPOHBSSA-N 430.497 4.131 0 1 IIAF O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(Cl)c(Cl)c3)c(=O)n21)N1CCCC1 40408751 OKBIDBGDTUIDFP-KRWDZBQOSA-N 441.742 4.497 0 1 IIAF CC(=O)[C@H]1[C@H](CCOC(N)=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C 40430974 AXGPVANLHDHQIK-XUIPPJPJSA-N 448.604 4.410 0 1 IIAF c1cc(-c2nc(SCCCN3CCCCC3)nn2CCCN2CCCCC2)ccn1 64548576 FBMNDNRXHDWYRZ-UHFFFAOYSA-N 428.650 4.184 0 1 IIAF Oc1ccc(SC[C@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 84671931 KVMSRFBGOZHIAR-RUZDIDTESA-N 449.616 4.493 0 1 IIAF COc1cc(N)c(Cl)cc1C(=O)NC1C[C@H]2CCC[C@H](C1)N2Cc1ccc(F)cc1 100745104 PSOJUYFGYMSZHW-QZTJIDSGSA-N 431.939 4.385 0 1 IIAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(=O)(=O)C1CC1 144113510 ZMACZJBZKBQMNE-UHFFFAOYSA-N 442.512 4.233 0 1 IIAF COc1cc2c(cc1Nc1ncc(Cl)c(-c3cnn4ccccc34)n1)N(C(C)=O)CC2 168592923 XLFYLRDQSXIJLC-UHFFFAOYSA-N 434.887 4.106 0 1 IIAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1ccc2n[nH]nc2c1 220936542 WMOIYWKZARXCMY-UHFFFAOYSA-N 430.399 4.093 0 1 IIAF COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cc1-c1ccc(F)cc1 261089430 DFWBQGXXQYTLMV-IBGZPJMESA-N 428.847 4.496 0 1 IIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1 586953231 KJRPWTXIDPFDFP-UHFFFAOYSA-N 440.428 4.386 0 1 IIAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587034846 MFVPDOUHNBKEQO-HNNXBMFYSA-N 429.523 4.296 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(Br)c(C)c4[nH]3)cc12 587038800 SZFOUIONFUQJNO-JTQLQIEISA-N 432.347 4.381 0 1 IIAF CCN1C(=O)C[C@@H](c2nc3ccc(S(=O)(=O)CC)cc3[nH]2)[C@@H]1c1ccccc1Cl 587062616 YJWPUEFICACEGT-QRWLVFNGSA-N 431.945 4.087 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2c(O)nc(S)nc2[nH]1 587086006 BPINEWUJKIMBGH-SREVYHEPSA-N 433.324 4.378 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(S)ccc4F)[nH]c3c2)cc1 587143020 SFGIYRHOHMYAGT-UHFFFAOYSA-N 429.498 4.467 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2c(Br)cncc2[nH]1 587181500 SLOMNFIUBDSQOB-ZETCQYMHSA-N 446.090 4.160 0 1 IIAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(Br)c(F)c(F)c2[nH]1 587193463 ATUYPDQMJNJPHK-SNVBAGLBSA-N 433.297 4.121 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(CCCNc3cc(C)ccc3OC)[nH]c2c1 587228438 CWAIFBQDCVJQNE-UHFFFAOYSA-N 430.574 4.003 0 1 IIAF COC(=O)COc1ccccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347662 MAMSPIFHAIVGCS-NOZRDPDXSA-N 436.435 4.357 0 1 IIAF COc1ccc([C@@]2(c3c(Cl)ncnc3Cl)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587418877 DNOYCLCHDYYRJH-IVZQSRNASA-N 443.286 4.492 0 1 IIAF CCC[C@]1([C@H](Cc2cccc(OC)c2)C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443442 QJWFKLVXBLRCLV-YPCDYVTLSA-N 438.520 4.412 0 1 IIAF C[C@@]1(c2cn(Cc3ccc(F)cc3)nn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570894 MNQNGLCWYLHTGP-URXFXBBRSA-N 431.423 4.048 0 1 IIAF COc1cc(OC)c(OC)cc1C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595323 RFFBBOXMCRBDRX-WIOPSUGQSA-N 436.460 4.381 0 1 IIAF CCOC(=O)C[C@]1(COc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598812 YNULHLQHVYVLJZ-WIOPSUGQSA-N 434.444 4.125 0 1 IIAF O=C(c1scc(Br)c1Br)n1ncc2ccc(Cl)cc2c1=O 587653314 FPSQDELKTIWURB-UHFFFAOYSA-N 448.523 4.325 0 1 IIAF O=c1cc(Cn2cc(COc3ccc(Br)cc3)nn2)c2ccc(Cl)cc2o1 653749394 NLIGGZAYRGRIQJ-UHFFFAOYSA-N 446.688 4.428 0 1 IIAF COc1ccc2c(OC)ccc([C@H]3N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)c2c1 962637563 MMENJBCQGMUZTI-FPOVZHCZSA-N 447.409 4.444 0 1 IIAF C[C@]1(CC(=O)Nc2nc3ccccc3s2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962729661 IWPYLNXZLBSHMZ-FOIQADDNSA-N 433.455 4.186 0 1 IIAF CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(Cl)cc1OC 962960471 GMMACFQXFQBOAZ-UGSOOPFHSA-N 432.250 4.367 0 1 IIAF CCn1nc(C)c(C(=O)OC)c1[C@@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963831560 HJVZELBQDPSQBH-XMMPIXPASA-N 444.535 4.293 0 1 IIAF CC(C)CCc1c(CO)oc2cc3c(c(OC4CCCC4)c2c1=O)C[C@H](C(C)(C)O)O3 2356528714 FUOUKWPOCIPHAW-OAQYLSRUSA-N 430.541 4.270 0 1 IIAF Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NC(=O)CCN1Cc2ccccc2C1=O 11933931 KCNCUMYWZUAVAZ-QFIPXVFZSA-N 442.563 4.357 0 3 IIAF CCN(CC)[C@@H]1Oc2cc3c(cc2[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C)OCO3 17252838 FEMIEKUWTKIHRN-XYXGBRQHSA-N 429.513 4.269 0 3 IIAF COc1ccc(CNc2nc3cnc(Nc4ccc(OC)c(OC)c4)cc3n2C)cc1OC 82082906 POBMFSBBBZXXDU-UHFFFAOYSA-N 449.511 4.358 0 3 IIAF CCc1c(COc2ccc(C(=O)CC(C)(C)Cc3nnn[nH]3)cc2)ccc(C(C)=O)c1O 2013005 KERGPDLLWIIXEI-UHFFFAOYSA-N 436.512 4.091 0 1 IIAF CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 3834108 NZHAVEPSCYGCPU-UHFFFAOYSA-N 434.371 4.446 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4294991 RWVWKWOWCUAHSU-HSALFYBXSA-N 437.943 4.278 0 1 IIAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)nc1 13588340 JRYCOLAIIGHRBC-UHFFFAOYSA-N 446.248 4.119 0 1 IIAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(C2=C(c3nnn[nH]3)CCCC2)cc1 13725523 HNGCRAXRWVPURO-UHFFFAOYSA-N 426.952 4.418 0 1 IIAF CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1 28001320 YEFODJIFJVHEIS-RRFGBZISSA-N 435.484 4.090 0 1 IIAF COc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OC 58591369 OBGAPLOVGCQFIE-VMPITWQZSA-N 435.351 4.368 0 1 IIAF O=C(NCC1CCCCC1)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081324 DLLDAOWBCDIMQP-SFHVURJKSA-N 426.586 4.435 0 1 IIAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1 95873935 WOJCQJMIKTWWOL-GMQQYTKMSA-N 441.575 4.122 0 1 IIAF O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2cccc(Oc3ccccc3)c2)[C@@H]1C(=O)c1ccco1 100276019 LFNZSGIYYSFCGJ-WWNPGLIZSA-N 445.471 4.202 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CC=C(c2ncc(CO)cc2Cl)CC1 141060557 HELFFOZQPBXJDP-UHFFFAOYSA-N 427.810 4.447 0 1 IIAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)O[C@@](C)(C1CCCC1)C(=O)N2c1cccc(Cl)c1 143201147 FNZAQTFFAODKPS-PSLXWICFSA-N 442.947 4.287 0 1 IIAF CN1CCc2ccc(-c3cc(OCc4ncccc4C(N)=O)c4cccnc4c3)cc2CC1 147824432 XUPWVGRSAZVZSW-UHFFFAOYSA-N 438.531 4.005 0 1 IIAF COc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)[C@H](C)C1 169348415 GDNKBQYGUYABJG-CYBMUJFWSA-N 442.972 4.193 0 1 IIAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)C4CC(F)C4)cc3)C2)ccn1 169709411 GDGHKQVEMDWPSN-VJNDCXKWSA-N 441.547 4.452 0 1 IIAF CC(C)c1ccccc1NC(=O)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724968 ZAZVQMJUILFDKM-CTNGQTDRSA-N 432.524 4.255 0 1 IIAF Cc1csc2c1-c1c(c(C(=O)NN3CCOCC3)nn1-c1ccc(Cl)cc1Cl)C2 299830794 OZTVKTRDFAFREA-UHFFFAOYSA-N 449.363 4.097 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc12 587037559 JZLMXLCVENISNW-MRVPVSSYSA-N 425.411 4.468 0 1 IIAF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6ncnc(N)c6[nH]5)cc4)nc(O)c23)C1 587037587 HDNFJLIERXLVJS-NSHDSACASA-N 443.536 4.494 0 1 IIAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587182020 KYDPSTMMYJHNHI-MRVPVSSYSA-N 436.175 4.180 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1ccc(OCC(=O)Nc4ccccc4)cc1)[C@@H](C2)C3=O 587433293 QDLSEUFVWVDDML-HFZDXXHNSA-N 429.472 4.376 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1nn(CC)cc1I)CC2=O 587469223 LOGLGARLFVZFRQ-SFHVURJKSA-N 440.281 4.046 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCN(C(=O)c1ccccc1)CC2 587594196 LZURVMGDIQSUTO-NVQXNPDNSA-N 429.472 4.419 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCCN1CCCC1=O 587594944 NUHXFVXODWUSRB-JYFHCDHNSA-N 445.471 4.096 0 1 IIAF COC(=O)c1cc(C=O)n2c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cccc12 587767331 IRNZSNUIQZPXOJ-PRWKNARSSA-N 445.288 4.064 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587841964 SPNBUSJOROSHGW-JUPFADAESA-N 446.382 4.032 0 1 IIAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(-c4ccncc4)c(F)c3)c2)c1 653864170 UGGZCFOGXLFKGL-UHFFFAOYSA-N 442.450 4.213 0 1 IIAF CCOC(=O)C[C@@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)NCCc2ccc(F)c(C)c21 962146275 NPKPRBZJPVTVLY-KOSHJBKYSA-N 434.552 4.075 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cc(F)cc3c2OCOC3)N1 963185037 KAFIOXISFQNFMZ-CZUORRHYSA-N 431.769 4.053 0 1 IIAF Cc1[nH]c2ccccc2c1CCNC(=O)CCCCNCc1ccc(O)c2ncccc12 1857543173 WDBMDRGIDBSRRZ-UHFFFAOYSA-N 430.552 4.349 0 1 IIAF Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)NC3CCOCC3)nc21 1857650360 CWRRMNVNZUOZDX-UHFFFAOYSA-N 432.549 4.196 0 1 IIAF COc1ccc(CN2CCN(c3ncc(C(=O)Nc4ccc(F)c(Cl)c4)o3)C2=O)cc1 205209226 HVHRCLACUCSLAZ-UHFFFAOYSA-N 444.850 4.170 0 3 IIAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)cc1OC 767602 MFPUVOGQVDJCCX-NOZRDPDXSA-N 430.504 4.155 0 1 IIAF CC[C@@H](C)NC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 3670586 LWOUEEYYBOPJHR-SZNDQCEHSA-N 446.345 4.178 0 1 IIAF Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)[C@H](O)[C@@H]3OC(=O)C12CC3CC(CC(C3)C1)C2 26639857 RZDCYBVOXCKRRE-JNCWAVDISA-N 438.520 4.434 0 1 IIAF CO[C@H]1c2c(CC=C(C)C)c(C)cc(O)c2C(=O)c2c(O)cc3c(c21)C[C@H](C(C)(C)O)O3 28638120 XIQDGAKRANNCDI-CLOONOSVSA-N 438.520 4.270 0 1 IIAF biogenic Cc1ccc([C@@H]2[C@@H](C)C(=O)[C@H](C)[C@H](c3ccc(C)cc3)N2C(=O)CN2CCOCC2)cc1 28712964 MQGDRRHZWVJFFK-ZEZQGNGESA-N 434.580 4.102 0 1 IIAF O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccc(Cl)cc4)cn3)CC2)c2ccccc21 40425200 WJXTYYFKFUCNAQ-UHFFFAOYSA-N 434.883 4.491 0 1 IIAF COc1ccccc1-c1ccc(CNC(=O)[C@H](CN2CCN(C)CC2)c2ccccc2)cc1 45202444 OVGXCXMZCAUAOH-AREMUKBSSA-N 443.591 4.010 0 1 IIAF CCCS(=O)(=O)N1CC(c2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N)CC3)C1 88261131 DPMPBUSBSLJNJI-DHIUTWEWSA-N 433.017 4.079 0 1 IIAF CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC2c3ccccc3C1c1ccccc12 103228185 NMXAQLCLRNMFQA-DUELKTSXSA-N 441.527 4.280 0 1 IIAF CC/C=C\C=C/C(=O)N/C=C/C[C@@H]1C[C@H](O)[C@H](C)C/C=C/Cc2cccc(O)c2C(=O)O1 136370412 VFCUJHFLFHQCRD-YPNWNERFSA-N 439.552 4.350 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc2c(ccn2C)c1 144408468 AZYNKEUJVMIABY-FQEVSTJZSA-N 447.466 4.334 0 1 IIAF CCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21 169309870 WXTCFMURJMFQKI-YTTGMZPUSA-N 448.544 4.162 0 1 IIAF COc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696252 OHDWAYWKEYWGBW-FGZHOGPDSA-N 432.476 4.157 0 1 IIAF CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@@H](O)[C@@H](C)CC=CCc2cccc(O)c2C(=O)O1 253916245 VFCUJHFLFHQCRD-LPLUZKBJSA-N 439.552 4.350 0 1 IIAF COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2c1 254135396 OSVVTVLREDJKKV-WGSAOQKQSA-N 447.535 4.302 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OC2CCC(Cl)(Cl)CC2)cc1F 261186718 XQQKQJVXGFIARQ-UHFFFAOYSA-N 444.739 4.196 0 1 IIAF COc1cc(/C=C/C(=O)N2Cc3ccccc3[C@@H](OCc3ccccc3)[C@@H]2CO)ccc1O 299857112 CMUZIQYWJSZXOI-SBJSGEPMSA-N 445.515 4.075 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 586934941 DMABOPHXZBMNSA-LBPRGKRZSA-N 431.370 4.037 0 1 IIAF COc1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2c1 586962801 ASYUGLQETQJKAZ-UHFFFAOYSA-N 427.917 4.356 0 1 IIAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587108627 GJAHOTJGJOFFBA-UHFFFAOYSA-N 438.305 4.240 0 1 IIAF Cc1cc(Br)cc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c12 587204180 VLECTQNSMZLITI-OAHLLOKOSA-N 432.274 4.076 0 1 IIAF COc1cc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)ccc1OCC(=O)NC(C)C 587224696 QIYJQFIKILONOA-UHFFFAOYSA-N 443.503 4.373 0 1 IIAF COc1cc(Br)ccc1C(=O)c1c(CO)oc2cc(Br)cnc12 587273101 HWMHSBMUQWRDPJ-UHFFFAOYSA-N 441.075 4.085 0 1 IIAF COc1cc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccn1 587342000 YCQHUJPNMIPABQ-UPVQGACJSA-N 437.423 4.054 0 1 IIAF CC1(C)[C@@]2(C(=O)O)CC[C@@]1(C)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O 587355474 VCQKYHNZRVDUCZ-PVUOONDNSA-N 438.451 4.109 0 1 IIAF COC(=O)[C@]1(c2ccccc2COc2ccccc2C)CC(=O)c2cc(C)cc(N)c2O1 587400546 QUCMZEDRJGPROW-AREMUKBSSA-N 431.488 4.498 0 1 IIAF CCn1ncc(I)c1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587505445 MGBMLSWBXXJJMX-IBGZPJMESA-N 436.293 4.267 0 1 IIAF COc1ccc([C@@]2(CCN(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587569984 HRLPZFGSTYGODW-JYFHCDHNSA-N 449.503 4.218 0 1 IIAF COc1ccc([C@]2(C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587693392 JWXWSLAUZBTFTO-YYSFKGJASA-N 428.685 4.113 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587793326 DIRDCVJSRQSHEW-PEBXRYMYSA-N 448.332 4.197 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)CCC(=O)O)(c2ccccc2)N1 587826522 HQRDYWICUGGYPY-ZSEKCTLFSA-N 434.305 4.190 0 1 IIAF COc1ccc2c(c1)[C@@](C)(c1ncc(C(F)(F)F)cc1S(C)(=O)=O)N(C(C)C)CC2 962095718 WHXUBGVBYSQEBO-FQEVSTJZSA-N 442.503 4.043 0 1 IIAF CC(=O)c1ccc2c(c1)[C@H](c1ccc3c(c1)ncn3C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962626484 JRUFGXGFFQMXDE-VXKWHMMOSA-N 449.507 4.112 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1NC(=O)OCc1ccccc1 963605558 GERXTKFXYDAFBC-LSJDVNSASA-N 448.563 4.396 0 1 IIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NC[C@H](c1cccc(N)c1)C2 1772597803 OJGHDKIYRUTKSB-SFHVURJKSA-N 425.492 4.233 0 1 IIAF COc1ccc2c(c1)N(S(=O)(=O)c1ccc(-c3cnc(C4CC4)o3)cc1)CCCO2 1772631419 XEGRWABDEYLADF-UHFFFAOYSA-N 426.494 4.205 0 1 IIAF O=C(CN1CCCC1)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1 1857745587 JOPVJXNSAMLHMA-UHFFFAOYSA-N 426.318 4.170 0 1 IIAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)NCc2ccccc2)CC[C@@]1(C)O 2356314514 QMYCJNWTHXMJTL-YZUZCNPQSA-N 443.613 4.077 0 1 IIAF COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@@H]1c1ccc(Br)cc1 72140917 NDKRPPHBIXVVQC-GOSISDBHSA-N 431.355 4.328 0 3 IIAF COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(=O)[C@H]2[C@H]1c1ccc2c(c1)OCO2 6529676 MTYQWOSRQIXXCE-ZEQRLZLVSA-N 432.476 4.244 0 1 IIAF C[C@H](C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 27988762 LHCCKAKNHQFTRO-BVZFJXPGSA-N 446.982 4.266 0 1 IIAF O=C(O)C[C@@H]1CCCC[C@H]1n1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O 29570076 KWPKVWUWXHGMDP-AZUAARDMSA-N 428.492 4.431 0 1 IIAF Fc1ccc2nc(-c3cccc(-c4ccc(CNCCN5CCNCC5)cc4)c3)[nH]c2c1 45191971 RHBOENSNEMRCLJ-UHFFFAOYSA-N 429.543 4.031 0 1 IIAF O=C(O)Cn1cc([C@@H]2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc21 49112238 IMPLHMWUQFCIPF-VWLOTQADSA-N 446.528 4.062 0 1 IIAF O=C1c2ccccc2N[C@@]23C4=C(NCCC4=NC[C@@H]12)c1nc2ccccc2c2ccnc3c12 59268359 NBUYWHUWNXXVLX-CBZJRKILSA-N 429.483 4.076 0 1 IIAF biogenic COc1ccc(-c2cc(C(=O)N[C@@H]3CCCc4c3cnn4-c3ccccc3F)n(C)n2)cc1 66114576 JDMDWRLYDBPJEO-HXUWFJFHSA-N 445.498 4.228 0 1 IIAF COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CC(=O)O)c2)cc1 68267209 AZXJXLJQZPZJPC-UHFFFAOYSA-N 441.430 4.376 0 1 IIAF CCOP(=O)(OCC)[C@@H]1[C@@H](C(=O)c2cc(O)ccc2O)[C@H](c2ccccc2)ON1C 71296910 URLAPEXJOJMTRI-SESVDKBCSA-N 435.413 4.107 0 1 IIAF O=C(NN1C(=O)CS[C@H]1c1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 84688092 GJGIICYVPPWLQZ-IBGZPJMESA-N 433.320 4.303 0 1 IIAF CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cc(C(F)(F)F)ccn4)n3)ccc2[nH]1 144291310 RZAUFYOLIJLCRY-UHFFFAOYSA-N 426.402 4.484 0 1 IIAF c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCCOCC4)cc3)c2n1 147378682 MUBBHSMQBJBMMG-UHFFFAOYSA-N 425.496 4.243 0 1 IIAF CCc1[nH]c(=O)c(Cc2c(O)c3c(c(C(=O)[C@@H](C)CC)c2O)OC(C)(C)C=C3)c(O)c1C 205793482 MZOJDMXIUMFEEC-LBPRGKRZSA-N 441.524 4.366 0 1 IIAF O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@@H]3c3ccncc3)cccc2c1 206149494 ZEUKQDZDBBOJMK-LJQANCHMSA-N 437.550 4.229 0 1 IIAF O=S(=O)(Nc1ncns1)c1ccc2c([C@@H]3CCCN3c3ccccn3)cccc2c1 206154646 NXQYMXOJCSEXIT-IBGZPJMESA-N 437.550 4.229 0 1 IIAF COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCC[C@H]4C)n3)c3nccn3n2)cc1 207348002 GHRHSDCPMOVNPC-MRXNPFEDSA-N 428.496 4.310 0 1 IIAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586999531 FZBZWCMZQMLLOF-UHFFFAOYSA-N 437.152 4.126 0 1 IIAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cc2N1 587126636 LMEFNDUSLHWDQA-XINAWCOVSA-N 425.724 4.148 0 1 IIAF O=C(/C=C/c1nc2c(I)cnc(Cl)c2[nH]1)Nc1ccc(F)cc1 587167157 ODHAQDKTZKUQTR-AATRIKPKSA-N 442.619 4.007 0 1 IIAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(Br)cc1OC(C)=O 587378978 YINMGSBVNHEFTD-QGZVFWFLSA-N 434.286 4.370 0 1 IIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587455654 PBLPDNXTYIHNDR-BAEUJYSMSA-N 428.440 4.207 0 1 IIAF Cn1cc(C[C@H](CNC(=O)OC(C)(C)C)[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1 587517321 KVIBLNYASJOQFK-XMSQKQJNSA-N 439.556 4.016 0 1 IIAF C[C@]1(CC(=O)NCc2ccccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543602 CFNBPRFDYNFDDS-XUZZJYLKSA-N 437.879 4.472 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](F)[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587571321 QGUUBJDSIXNGGD-IUKKYPGJSA-N 429.444 4.072 0 1 IIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cccn1 587584271 ZFGLEBAWDCXKQH-RDGATRHJSA-N 428.444 4.349 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(C(F)(F)F)cc12 587717071 WRDFUWBRLXNDKO-RBHXEPJQSA-N 429.211 4.337 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 587861953 YJKRWKBHSMJXQU-ZDUSSCGKSA-N 447.388 4.410 0 1 IIAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N[C@H](CC1CCCCC1)c1ccccc1 618015182 XFXFBIFUYICFEH-JIXPZRSMSA-N 434.584 4.022 0 1 IIAF O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)CF)cc1)OCc1ccccc1 621431856 SQRNLQNXWIFVIB-QFIPXVFZSA-N 434.467 4.315 0 1 IIAF Cc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962636869 JHTCABLGKAAFQN-RBISFHTESA-N 438.527 4.346 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3ncc(C(F)(F)F)[nH]3)ccnc2N1 1772647149 YMGZUMOBORQSGI-BZSNNMDCSA-N 428.370 4.143 0 1 IIAF Cc1ccc(C(=O)N[C@@H](C)C(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1 1857590944 KDQUIWMZXDFLNF-ZDUSSCGKSA-N 441.940 4.233 0 1 IIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@H](C)[C@@]23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C 2356496144 QQTZGKRXYRFKIF-PHDKVBPYSA-N 430.541 4.175 0 1 IIAF C[C@@H]1[C@@H]2CC[C@@H](C)N[C@@H]2C(=O)[C@@H]2C[C@H]([C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C)CC[C@H]12 2356576048 LWVWWNWPPUUWRF-LHOPRTPPSA-N 431.661 4.179 0 1 IIAF O=S(=O)(c1cc(Cl)ccc1Cl)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 205218894 PPQHMMKBLWTIOD-IINYFYTJSA-N 449.718 4.210 0 3 IIAF N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(Cl)c3)cc3c(O)cccc32)c1 3831863 NKDGHZPUEJJHPY-UHFFFAOYSA-N 432.911 4.263 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCN(CC)CC 4054772 ILNLJQZMRARSNW-GMAHTHKFSA-N 443.975 4.289 0 1 IIAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@H](C2)N(C)CC[C@]341 26001511 NBXXGHGXGUQPJP-QMMRHMAMSA-N 431.576 4.382 0 1 IIAF CCCC[C@H](Oc1ccccc1)[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 26985387 MOCXCBDWCDVKND-XPCQPNDASA-N 446.584 4.100 0 1 IIAF CC(C)=CCc1c([C@@H]2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@@H](O)[C@@H]2O 40867313 YJRPYTOREHMPPM-KWOQKUFVSA-N 426.509 4.238 0 1 IIAF biogenic COc1cc(Nc2ncc3c(C)nc(-c4cc5ccccc5[nH]4)n3n2)cc(OC)c1OC 45202854 LXDPQXXUVGVIND-UHFFFAOYSA-N 430.468 4.350 0 1 IIAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21 64540135 FIVZLAMKROFZLS-UHFFFAOYSA-N 433.527 4.204 0 1 IIAF COc1c(F)c(F)cc2c(=O)c(-c3nnc(S)n3-c3ccccc3)cn(C3CC3)c12 64549813 QLNGUSGJKCSTMY-UHFFFAOYSA-N 426.448 4.160 0 1 IIAF CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCN3)ncc1Cl 66251244 BMHPQMHATYLSKA-UHFFFAOYSA-N 442.882 4.310 0 1 IIAF COc1ccc([C@@H](Nc2cc(OC)c(OC)c(OC)c2)[C@@H](CO)c2ccccc2)cc1O 66259428 VKXPRUIXZAFDGE-YADARESESA-N 439.508 4.356 0 1 IIAF CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)C[C@H]1c1ccc(OCc2ccccc2)cc1 66262332 XJPBVDOVGVBALQ-VWLOTQADSA-N 448.544 4.367 0 1 IIAF COc1ccc(Oc2nc(NC[C@@H]3CCCO3)nc(N3CCC[C@H]4CCCC[C@@H]43)n2)cc1 82066750 ULFNVCMNURMWEC-QMMLZNLJSA-N 439.560 4.422 0 1 IIAF O=C(NCC1CCCCC1)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081325 DLLDAOWBCDIMQP-GOSISDBHSA-N 426.586 4.435 0 1 IIAF CCCCN(CCCC)CCNC(=O)[C@@H](C)NC(=O)c1csc(Nc2ccccc2)n1 82083589 VWJFEHVHLYCEJG-GOSISDBHSA-N 445.633 4.023 0 1 IIAF C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccccc3)n2)C1 82133106 BMRWDNGGVKXSGK-QZTJIDSGSA-N 444.535 4.285 0 1 IIAF Cc1ccccc1-c1nc(N2CCC[C@@H](C(N)=O)C2)ncc1-c1nc2ccccc2s1 82177443 RXDJVSCPBQAWKS-MRXNPFEDSA-N 429.549 4.430 0 1 IIAF CC(C)(C)Cc1nc2c(NCc3cccs3)ncnc2n1CCCN1CCCC1=O 82179054 DXQWJXNUOPRGCJ-UHFFFAOYSA-N 426.590 4.101 0 1 IIAF CCCC[C@H]1OC(=O)c2cc(NC(=O)c3cccc(OCCCO[N+](=O)[O-])c3)ccc21 95604516 VICCQMNKLLESIR-HXUWFJFHSA-N 428.441 4.318 0 1 IIAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCCCCC3)cc2F)cn1 212122130 BJOVDDKLUAERRZ-UHFFFAOYSA-N 426.517 4.097 0 1 IIAF CC(C)Oc1ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 586941781 OCHBGHZCQKSIPF-UHFFFAOYSA-N 438.553 4.048 0 1 IIAF O=S(=O)(c1ccc(Cl)c(-c2nc3ccc(Br)cc3[nH]2)c1)N1CCC1 586956143 WMBAWIASNOPDQP-UHFFFAOYSA-N 426.723 4.040 0 1 IIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cncc(Cl)c3[nH]2)ccc1Cl 586964170 XDCDWKMQMLYNJC-UHFFFAOYSA-N 433.324 4.396 0 1 IIAF Nc1nc(Cl)c2[nH]c(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc2n1 586983608 FWVYOXRRTDIQPR-UHFFFAOYSA-N 443.692 4.270 0 1 IIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc([C@H](N)N=O)cc4[nH]3)cc2)cc1F 587147029 BQJULPYCQOVAAU-HSZRJFAPSA-N 431.471 4.433 0 1 IIAF COC(=O)c1ccnc2[nH]c(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)nc12 587165628 GWIRVCADZODJRH-UHFFFAOYSA-N 442.454 4.221 0 1 IIAF O=C(N[C@H](Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)O)OCc1ccccc1 587201711 BLDNZTYJAPAABN-OAHLLOKOSA-N 441.793 4.157 0 1 IIAF C[C@@]1(c2ncncc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587321328 IVBXDWXOWAQTHF-YLJYHZDGSA-N 429.245 4.358 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587359999 KPGCFZVKCHXDTC-VWNXMTODSA-N 440.492 4.431 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(Br)cc2F)CC(=O)c2cc(C)cc(N)c2O1 587382168 PDTMJLVXTCVEHF-HXUWFJFHSA-N 436.277 4.293 0 1 IIAF CC(=O)C[C@H](c1ccco1)[C@@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587412755 OKJNZXTWMOJPDG-BPKZHXITSA-N 445.471 4.329 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(=O)n(Cc4c(F)cccc4Cl)c1)[C@@H](C2)C3=O 587421996 BNXQAIHZXDKHGT-NPMXOYFQSA-N 425.843 4.186 0 1 IIAF Nc1c(C(=O)O)ccc2c1[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O 587510592 LXLBQEYGXKBOAC-MHZLTWQESA-N 439.467 4.299 0 1 IIAF Cn1cc(C[C@H](CNC(=O)OC(C)(C)C)[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1 587517319 KVIBLNYASJOQFK-GCJKJVERSA-N 439.556 4.016 0 1 IIAF C[C@]1(c2ccc(N3CCC(O)CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581988 KAFHIPWBCKPPNX-ZEQKJWHPSA-N 431.488 4.230 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587799296 RRKBLPBIGQWLHC-JLCFBVMHSA-N 448.332 4.462 0 1 IIAF CN(C)CC[C@@]1(Cc2ccccc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926072 LFMWBFRYDHKCAA-BDYUSTAISA-N 446.547 4.173 0 1 IIAF COc1cc2c(cc1OC)[C@H](c1c(F)c[nH]c3nccc1-3)N(C(=O)c1ccccc1N)CC2 963155965 NEQADDWDONIPAA-HSZRJFAPSA-N 446.482 4.041 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1c[nH]c2ncc(Cl)cc12 963156011 ZPBNYSIMICLUID-ZIAGYGMSSA-N 434.905 4.009 0 1 IIAF CCN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1 1772615343 RCTPWYPPQMZWPM-WGSAOQKQSA-N 429.634 4.029 0 1 IIAF C[C@@H]1CN[C@@H]2[C@@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@]2(O)C1 2356662653 AJHVXDUWQGSHRL-ICJIZGSJSA-N 428.661 4.224 0 1 IIAF CNc1nc2cnc(Nc3cccc(OC)c3)cc2n1-c1cc(OC)c(OC)c(OC)c1 82081963 AOIRQZQGANASHY-UHFFFAOYSA-N 435.484 4.240 0 3 IIAF COC(=O)/C=C/c1ccccc1-c1cccc(-c2cc(=O)cc(N3CCOCC3)s2)c1 13538745 UWOZLXCSAGSXNK-MDZDMXLPSA-N 433.529 4.465 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCc1ccccn1 13672659 HUEZAYQWEHAOOR-UYDMNARISA-N 428.536 4.010 0 1 IIAF N=C(N)SCCOc1oc(=O)c2cc(NC(=O)CCc3ccccc3)ccc2c1Cl 28756323 ZTNZOCYWDXEXTB-UHFFFAOYSA-N 445.928 4.023 0 1 IIAF CC(C)n1cc(-c2cnc3[nH]cc(-c4cc([C@](C)(O)c5ccccc5)nc(N)n4)c3c2)cn1 68196895 JDBDJPSCRBWYRW-RUZDIDTESA-N 439.523 4.302 0 1 IIAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185896 JEKNFTOBNBJHGO-KRWDZBQOSA-N 446.530 4.060 0 1 IIAF CCCCCNc1ncnc2c1nc(-c1ccc(O)c(OC)c1)n2CCN1CCCCC1 82186180 OTQWUEUJNBZIGP-UHFFFAOYSA-N 438.576 4.296 0 1 IIAF CO[C@@H]1C(=O)Nc2ccc(/C=C/[C@]3(C)CCC(=O)[C@@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1 84603843 QWVOGENNJWSIPL-KRLQRQCXSA-N 435.520 4.004 0 1 IIAF O=C(O)CCCC[C@@]1(c2ccccc2)CC(=O)[C@@H](SCCc2ccccc2)C(=O)O1 169684728 MPQWPXGZMKWUCE-VWNXMTODSA-N 426.534 4.387 0 1 IIAF COCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696117 ASXCZCGWGYHYBW-YADHBBJMSA-N 448.544 4.455 0 1 IIAF CNC(=O)C1=C(C)[C@H]2Sc3ccccc3N=C2[C@H](C(=O)NC)[C@@H]1c1ccc(Cl)cc1 169720534 AMMLKIWBHFQDSL-SFHLNBCPSA-N 439.968 4.109 0 1 IIAF NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(O)cc3)n21 223655720 ZPLLNNATQWKVGY-HNNXBMFYSA-N 431.414 4.060 0 1 IIAF CC(C)=CCC/C(C)=C\CC[C@@]1(C)O[C@@]2(C[C@@H]1O)OC(=O)c1ccc(O)cc1OC2=O 238771591 CXEHICLYVOSEOG-UURZCZJQSA-N 430.497 4.177 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(CCO)cc3[nH]2)c1C=O 586968092 MGKKTBBHEGOZOL-UHFFFAOYSA-N 440.956 4.409 0 1 IIAF COc1cc(-c2nc3cc(F)cc(Br)c3[nH]2)ccc1OCC(=O)NC(C)C 587225753 VAQXJRVFLZHYOA-UHFFFAOYSA-N 436.281 4.044 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccccc1 587481042 LYEBTRMUOMSATF-FTJBHMTQSA-N 446.455 4.477 0 1 IIAF CC(C)(C)OC(=O)NC[C@]1(C2CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570004 HTDJMHNKYDSYDZ-YADARESESA-N 425.481 4.417 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)c2ccccn2)(c2ccccn2)N1 587772816 OZTPVVUVTYDBHD-ASSNKEHSSA-N 426.289 4.039 0 1 IIAF Cc1c(F)ccc2c1[C@@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)cc1F)NCC2 962372698 HRVIUHIALFXLHQ-HSZRJFAPSA-N 431.479 4.253 0 1 IIAF CCCCc1nnc(-c2ccc([C@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cc2)o1 963228954 OZVJZTVRMCUDKS-JTHBVZDNSA-N 428.492 4.316 0 1 IIAF COc1cc(/C=C2\C(=O)Nc3ccc(C)cc32)ccc1OCCCN1C[C@H](C)O[C@H](C)C1 1857620402 QONDMMACMLFVAR-OJIOPUPCSA-N 436.552 4.374 0 1 IIAF O=C(CN1CCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 1857745709 SJYUQFACFYTTQV-UHFFFAOYSA-N 426.318 4.170 0 1 IIAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)cc1OC 776827 LVUTWFQWFHYOKX-KUHUBIRLSA-N 442.487 4.302 0 1 IIAF CC(C)Oc1ccc2c(c1)C(CCCCO)=C(C(=O)O)[C@H](c1ccc3c(c1)OCO3)O2 13473467 QHMWKDMFWGUKEK-QHCPKHFHSA-N 426.465 4.337 0 1 IIAF COc1ccc([C@@]2(O)OC(=O)C(c3cc(OC)ccc3OC)=C2Cc2ccccc2)cc1 13761541 BDMQTGZMPJVDBO-AREMUKBSSA-N 432.472 4.111 0 1 IIAF CCN(C)CCN1C(=O)[C@H](OC)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27733906 OSBBUKIFSYWUNJ-NHCUHLMSSA-N 434.989 4.495 0 1 IIAF NC(=O)c1ccc(CNc2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)s2)cc1 29127194 MJLBEYREGXNDQU-UHFFFAOYSA-N 430.489 4.312 0 1 IIAF O=C(O)COc1ccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1 29131782 SMYWBRTXSHUZCE-QHCPKHFHSA-N 441.911 4.461 0 1 IIAF CCOC(=O)c1[nH]c2ccc(Br)cc2c1Cc1cc(O)c(OC)c(OC)c1 45257112 MQMFLUBYEDACDG-UHFFFAOYSA-N 434.286 4.421 0 1 IIAF Cc1ccccc1NC(=O)CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1ccco1 49036503 RPMYURNWOCQEEM-UHFFFAOYSA-N 436.508 4.471 0 1 IIAF NC(=O)c1ccccc1N1CCC(N[C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 72184932 VZBDGRADRMOFLD-QHCPKHFHSA-N 438.934 4.321 0 1 IIAF COc1cccc(CN(CCCN(C)C)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1 73196632 FYKKNMQWIMTCOO-UHFFFAOYSA-N 431.540 4.161 0 1 IIAF CCCCN(CCCOc1ccccc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 84709232 LAYOVNOCFFRMRJ-DEOSSOPVSA-N 444.526 4.015 0 1 IIAF Cn1c(-c2ccco2)nc2c(NC(=O)Cc3ccc(OCc4ccccc4)cc3)ncnc21 103272039 QVZCNOLUHYEZHK-UHFFFAOYSA-N 439.475 4.384 0 1 IIAF CC[C@@H](NC(=O)c1c(Cl)c(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccccc1 146114700 RDSKQGGVBPNHBV-DOTOQJQBSA-N 429.948 4.177 0 1 IIAF O=C(O)CCCC[C@]1(c2ccccc2)CC(=O)[C@@H](SCCc2ccccc2)C(=O)O1 169684729 MPQWPXGZMKWUCE-ISKFKSNPSA-N 426.534 4.387 0 1 IIAF COc1ccc2oc(C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)cc2c1 169703172 HGIYFHMGIUIZBV-UHFFFAOYSA-N 433.464 4.182 0 1 IIAF Cc1cncc(CN2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1 206205628 ZMXLYOLMCLHWHE-UHFFFAOYSA-N 429.398 4.385 0 1 IIAF C[C@]12[C@H]3C[C@H]4C[C@]1(CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](c5ccc(=O)oc5)CC[C@]12O)O[C@](C)(O4)O3 255201078 BVIKZDOSWIBQSC-VQNKINFTSA-N 442.552 4.101 0 1 IIAF C[C@H](CO)CCC[C@@H](C)[C@H]1[C@H](O)C[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255245022 NHNHDZACHWAKJW-AIUYRFMFSA-N 436.677 4.383 0 1 IIAF CC1=C2C[C@@H]3[C@H](CC(=O)[C@@H]4C[C@H](O)CC[C@]43C)[C@H]2CC[C@H]1[C@H](C)[C@H]1[C@@H](O)C[C@H](C)CN1C 255262435 RITHKXDOKOLLCZ-UOIQZVHMSA-N 443.672 4.443 0 1 IIAF Nc1nccn2c1c(-c1ccc(C(=O)c3ccccc3)cc1)nc2[C@H]1CC[C@H](CO)CC1 261124430 KAIJHKCHKXSPBX-CYWCHRQTSA-N 426.520 4.476 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)c(Cl)nc4[nH]3)CC2)cc1 586955115 LGOLIPRORHBLTA-UHFFFAOYSA-N 425.341 4.141 0 1 IIAF O=[S@@](CCCc1nc2cc(C(F)(F)F)cnc2[nH]1)c1ccc(Br)cc1 586960282 OAOYDYCDJVXTKF-VWLOTQADSA-N 432.265 4.480 0 1 IIAF Cc1cccc2c1OC(C(=O)O)=C[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360732 WEOXXJZRQXPAAL-PXDATVDWSA-N 432.403 4.455 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(Br)ccnc1Br)[C@@H](C2)C3=O 587416610 BOEHWGNOVIBYHN-VFZGTOFNSA-N 425.076 4.104 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(c4ccc(C)cc4Oc4cccc(NCCN)c41)[C@@H](C2)C3=O 587433835 XINVMUCRSPMIAE-QYBDOPJKSA-N 428.488 4.171 0 1 IIAF COC(=O)[C@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C[C@H]1C(=O)OCc1ccccc1 587527867 ZBUQGPXVUNWRHQ-OREGWCPLSA-N 448.515 4.212 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(C(F)(F)F)ccc12 587543975 DCFRNULIGVPMLL-UTKZUKDTSA-N 427.334 4.220 0 1 IIAF CCn1nccc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(=O)OC 587628275 QKAYQNCFKDKAML-UHFFFAOYSA-N 433.308 4.445 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CSc2nnnn2-c2ccccc2)N1 587842828 GQMMJUKNAAOIRE-BUXKBTBVSA-N 448.365 4.106 0 1 IIAF COc1ccc([C@@H](O)[C@H](C)c2nc3c(Br)cnc(Br)c3[nH]2)cc1 587938740 ZKNOSRBUVONLTK-RTHLEPHNSA-N 441.123 4.329 0 1 IIAF O=C(Oc1c([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)ccc2cccnc12)c1ccccc1 962915373 VQGUSYLLZUKIHW-REWPJTCUSA-N 442.446 4.281 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccccc2)(c2ncccn2)N1 963183537 JIPFRQAAAPVJBQ-QRWLVFNGSA-N 433.817 4.040 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC[C@H](O)CC1 1772592222 CCGGFONFHUTDCP-INIZCTEOSA-N 431.414 4.428 0 1 IIAF O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3nccs3)nn2)c1 1857545448 NAZANYBYUDLGAK-UHFFFAOYSA-N 431.521 4.223 0 1 IIAF CC[C@@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21 1857583582 KHPDLHZZWSZHGE-NRFANRHFSA-N 444.445 4.418 0 1 IIAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)C[C@H](C)CC4)CC1 1857586721 PEDDWLGQRXNJMB-OAHLLOKOSA-N 429.948 4.317 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)CC(C)C 2356619487 HQKAYCHMYMSSEQ-VXKWHMMOSA-N 428.481 4.472 0 1 IIAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356655120 YHZNLGZQCYHIDM-UVGJLNNVSA-N 442.596 4.360 0 1 IIAF CC(=CCn1c[n+](C)c2ncnc(N)c21)CC[C@@]1(C)[C@@H]2CCC=C(CO)[C@]2(C)CC[C@H]1C 2356787414 BKQXLKBEZUKCRP-CZOQGKOKSA-N 438.640 4.336 0 1 IIAF CCc1nc2c(OC[C@H]3COc4ccccc4O3)cccn2c1N(C)C(=O)c1cccs1 61905914 BFFSSIROEAQUNA-MRXNPFEDSA-N 449.532 4.454 0 3 IIAF CCCCc1ncc(/C=C(\Cc2cccs2)c2nnn[nH]2)n1Cc1ccc(C(=O)O)cc1 3792235 CQLSGOAAAQCWSV-LDADJPATSA-N 448.552 4.330 0 1 IIAF CSc1nnc(CCNC(=O)c2c(-c3ccccc3)noc2C)n1-c1ccc(F)cc1 12152299 OAXKDKWCSVHWPS-UHFFFAOYSA-N 437.500 4.064 0 1 IIAF Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNC(C)(C)C4)cc3)ncc12 13641539 KQCSRBKMYHPKNE-UHFFFAOYSA-N 432.572 4.147 0 1 IIAF CCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1S(C)(=O)=O 13795068 DJHVJHLSOXAPQG-UHFFFAOYSA-N 429.590 4.277 0 1 IIAF O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc(-c2ccccc2)cc1 26720148 PMKGXTGSQFTEEH-UHFFFAOYSA-N 444.560 4.112 0 1 IIAF CCC[C@H](C[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26990374 GEADEWLQJFNDLL-QZAUTRBISA-N 430.585 4.437 0 1 IIAF CC(C)Oc1cc(O)ccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1 29559607 FKQMIFYWERTMQD-UHFFFAOYSA-N 437.584 4.128 0 1 IIAF NS(=O)(=O)c1ccc(NCc2ccc3oc(-c4ccccc4Cl)cc(=O)c3c2)cc1 45287990 XZSAMLLNHPGSLE-UHFFFAOYSA-N 440.908 4.373 0 1 IIAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cccc(F)c1 49034119 PPYIFDYCZNADPT-DHLKQENFSA-N 434.559 4.370 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2cccc(O)c2)nc2c(NCc3cccc(F)c3)ncnc21 82181472 XNKTYJLFIRLFDD-HXUWFJFHSA-N 446.530 4.434 0 1 IIAF C[C@@H]1CNc2c(NCC3CCCCC3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212205 GFFUXKJUYAKZSS-CYBMUJFWSA-N 437.371 4.344 0 1 IIAF c1ccc2nc(N3CC(Oc4nccnc4-c4ccc(OCC5CC5)nc4)C3)ccc2c1 96168840 JUHUZINYYKESGR-UHFFFAOYSA-N 425.492 4.143 0 1 IIAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(Cl)ccc3Cl)CC2)CC1 101505848 ZOFQSWIVLXQEOJ-MAEOIBBWSA-N 427.420 4.336 0 1 IIAF COC(=O)CCN[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 117392112 UUWSQENZSSGIDH-NRFANRHFSA-N 446.507 4.202 0 1 IIAF CC(C)C[C@@H](CC(=O)O)NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O 146693322 ZCLCWANYQTWHIW-HNNXBMFYSA-N 433.464 4.224 0 1 IIAF Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)c(CO)c3)n3c2CCO[C@H](C)C3)ccn1 221796854 BVODWZUKDLKFLR-CQSZACIVSA-N 433.430 4.273 0 1 IIAF C[C@H](CCc1ccccc1)NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 299880096 LRYRZYLRIPZOMM-AGILITTLSA-N 446.547 4.217 0 1 IIAF CNC(=O)c1ccc(-c2cc(F)c3ncc([C@@H](O)c4ccc5ncccc5c4)n3c2)cc1F 473119416 AVVOLSWNEQLJMC-QHCPKHFHSA-N 444.441 4.269 0 1 IIAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)c1 586936511 QMDGFCUDSMXOKZ-UHFFFAOYSA-N 440.369 4.282 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4c(C(=O)O)cccc4[nH]3)cc2cc1Br 587001408 ZCNRGOLNTLGXNC-UHFFFAOYSA-N 429.226 4.196 0 1 IIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc4cn[nH]c4cc3[nH]2)CC1 587090862 AHPKLEPRNQOEDN-UHFFFAOYSA-N 439.438 4.244 0 1 IIAF Cc1cc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccc1NS(=O)(=O)C(F)(F)F 587123823 HFASDHIOHJMNEE-UHFFFAOYSA-N 435.330 4.121 0 1 IIAF NC(=O)c1cccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c12 587165600 FQHVHDZJVISHKP-UHFFFAOYSA-N 426.455 4.138 0 1 IIAF Cc1cc(Br)ccc1C(=O)c1c(CO)oc2cc(Br)cnc12 587272890 DACWVUYUQUUMSZ-UHFFFAOYSA-N 425.076 4.385 0 1 IIAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Br)cc1OC(C)=O 587410952 AKNMAFIKKDWLND-SPLOXXLWSA-N 447.281 4.270 0 1 IIAF NS(=O)(=O)c1cc([C@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1Cl 587532153 NOLKEWFNOIYGDF-JOCHJYFZSA-N 431.941 4.137 0 1 IIAF CCn1cc(Br)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587539560 FCWTVGHWQFNXPG-OXJNMPFZSA-N 429.270 4.248 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2c3c(c1O)CCCN3CCC2 587586417 CEQOPBTWAMVXBG-HFZDXXHNSA-N 429.472 4.500 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)CCc3cccnc3)c(=O)c3ccccc23)c(O)c1 587667544 OCULNFLOLQYWPQ-UHFFFAOYSA-N 442.519 4.283 0 1 IIAF COc1ccc([C@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587740396 JSQQUWVSKMTOAP-WHHFSMLOSA-N 449.364 4.459 0 1 IIAF Cc1c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nnn1Cc1ccccc1 587760294 OWOKYVNLJOEJTG-LRTDBIEQSA-N 429.337 4.334 0 1 IIAF C=CN1CC[C@H]([C@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587767719 KFPIFLNLCQFYSB-JKXTWKSPSA-N 429.333 4.358 0 1 IIAF Cc1nc2ccc(Cl)cn2c1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963141868 JWMHAFYOGRSZPX-CZUORRHYSA-N 448.932 4.088 0 1 IIAF Oc1cccc(-c2nc3ccc(N4CCC(N5CCCC5)CC4)nn3c2-c2ccncc2)c1 1857539948 KZLZCRFQZXSBPO-UHFFFAOYSA-N 440.551 4.229 0 1 IIAF COc1cc(OC(C)C)c(-c2cn3ccc(N4CC[C@H](N)C4)cc3n2)cc1Br 1857604031 MZURINBZUFFBRI-AWEZNQCLSA-N 445.361 4.097 0 1 IIAF CC(O)=CCC(=O)O[C@H]1C[C@@H](OC(=O)CC=C(C)O)C(C)(C)[C@H]2[C@@H]3C(=O)C[C@H](C)[C@@H]2[C@@]13C 2356624853 QWCFOIMUSPVFCU-DHTLDSMFSA-N 448.556 4.421 0 1 IIAF C[C@]1(C(O)O)CCC[C@@]2(C)[C@@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]1C[C@@H]3C[C@]12CC[C@]3(C)O 2356782291 DNNPAHHOMCPOLY-XJKYCBJUSA-N 442.596 4.297 0 1 IIAF CC(=O)Nc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)ON=C2c2cccc(F)c2)cc1 61926307 SDECTLVWLWFKPM-HSZRJFAPSA-N 431.467 4.116 0 3 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@H]2C(=O)NCCc2ccc(F)cc2)cc1 769516 QJUZPTGCYIUBEW-GMAHTHKFSA-N 437.540 4.404 0 1 IIAF O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F 3031224 UNZNDVIRAKSGIF-UHFFFAOYSA-N 430.888 4.483 0 1 IIAF aggregator CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N1CCOCC1 4154032 IVBZIALYRBVFRV-ILBGXUMGSA-N 430.504 4.189 0 1 IIAF CC[C@@H]1CN(C(=O)c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C(=O)[C@@H]1CC(=O)OC 5849635 LQPFWHUHISWTOT-ODOSVJCGSA-N 432.520 4.010 0 1 IIAF CC[C@@H]1CN(C(=O)c2ccccc2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)[C@@H]1CC(=O)OC 5849644 LQPFWHUHISWTOT-OAOOKAIFSA-N 432.520 4.010 0 1 IIAF CC[C@H](C)[C@H]1CCCc2c1nn(-c1ccc(F)cc1)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13833991 DAFUDGKDVLOKKI-IAQBJAHBSA-N 430.520 4.077 0 1 IIAF COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2OC)ccc1OCC=C(C)C 14821363 JBGSDQZIBUGNCO-UHFFFAOYSA-N 428.437 4.242 0 1 IIAF biogenic CCCc1c(C(=O)OC)c(C(=O)OC)cc2c1C(=O)C[C@@H]1[C@@](C)(C(=O)OC)CCC[C@]21C 27524577 FMKDHUMNBYZVHN-MUEKUWCCSA-N 444.524 4.036 0 1 IIAF CCC(=O)N[C@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21 29038594 GMJXFEMNNKZIHB-QFIPXVFZSA-N 434.609 4.175 0 1 IIAF CCN(CC)CCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)[C@H]1Cc3ccccc3N21 40404388 AOZADKZIGWYTEY-JOCHJYFZSA-N 440.547 4.028 0 1 IIAF N[C@H]1CCN(CCNCc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)C1 45187799 RYIGIJLEJANSQB-QHCPKHFHSA-N 429.543 4.159 0 1 IIAF Cc1c([C@H]2c3ccccc3S(=O)(=O)N2c2ccccc2)c2ccccc2n1CC(=O)O 49035702 JAXQBYVUYXMAES-XMMPIXPASA-N 432.501 4.333 0 1 IIAF O=c1c(Br)c(OCc2ccc(F)cc2F)cnn1-c1c(F)cccc1F 49792463 LYDIJOAIEYUAAS-UHFFFAOYSA-N 429.167 4.130 0 1 IIAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCCc4ccccc4)c21)C[C@@H](C(C)(C)O)O3 85595064 LCVZPAWWNHYEKD-QFIPXVFZSA-N 436.504 4.235 0 1 IIAF biogenic,in-vitro Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)CNC1CC1)c1cccc(F)c1 95572214 PBDSVANVNNGOSD-RUZDIDTESA-N 437.559 4.409 0 1 IIAF O=S(=O)(c1ccccc1F)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 100101716 WQZZOVWGNHVQLM-PHMYCYLOSA-N 434.536 4.125 0 1 IIAF O=C(CNN1C(=O)/C(=C/c2ccc(F)cc2F)N=C1c1ccc(F)cc1)c1ccccc1 103207161 LTKFJJLVULHEIT-MTJSOVHGSA-N 435.405 4.121 0 1 IIAF N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3cn[nH]c3)csc12)Cc1ccccc1 223669948 BRTDDRJGVRVDLY-SFHVURJKSA-N 427.537 4.125 0 1 IIAF COc1cc2c(Nc3cc(Cl)cc(Cl)c3)ncnc2cc1OC[C@@H]1CNCCO1 299825992 NYTKGEQRDSMGGY-HNNXBMFYSA-N 435.311 4.056 0 1 IIAF Cc1c(Br)cc2nc(Cc3nnc(NC(=O)OC(C)(C)C)s3)[nH]c2c1C 587023739 GOLMJMMYTLGWAQ-UHFFFAOYSA-N 438.351 4.732 0 1 IIAF COC(=O)c1cc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2cn1 587165885 OMRFUPLAKCHNIF-UHFFFAOYSA-N 442.454 4.221 0 1 IIAF COc1ccc(-c2nc3c(C)c(Br)cnc3[nH]2)c(I)c1 587178863 NDBZRFKJZALHCY-UHFFFAOYSA-N 444.070 4.309 0 1 IIAF COc1cc2c(cc1OC)[C@]1(C[C@H]2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329901 AVWGHACUEAZDLQ-VPHKFGTKSA-N 435.451 4.206 0 1 IIAF CCOC(=O)[C@H](c1cccnc1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332779 BCOYBFNDMRHMSK-OTNCWRBYSA-N 435.451 4.391 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1nnn(-c3cccc(Br)c3)c1C)O2 587374050 WTPXZHICGOVINI-HXUWFJFHSA-N 427.302 4.109 0 1 IIAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517698 SGFCGUQCQYQVCZ-WNCULLNHSA-N 433.548 4.355 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cccc4c3n(c2=O)CCC4)N1 587790058 GLWFNTWWRJCHRJ-YUNKPMOVSA-N 427.317 4.473 0 1 IIAF CCOC(=O)C[C@@]1(c2n[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793685 KFYNDOMRZJZUPE-LAJNKCICSA-N 446.320 4.196 0 1 IIAF COC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587801033 CIFFVGKBFOUCMS-WIUDPPPLSA-N 447.304 4.029 0 1 IIAF COc1ccc2c(c1)O[C@H](c1ccccc1OC)C(=O)[C@@]21NCCc2ccc(F)c(C)c21 962296201 FMDQLYHBCJMOTB-AOYPEHQESA-N 433.479 4.243 0 1 IIAF CC(C)(C)OC(=O)c1ccc(CN2CCC([C@H]3NCCc4nc5ccccn5c43)CC2)cc1 962986451 UGGRGROPRMNSCH-XMMPIXPASA-N 446.595 4.389 0 1 IIAF CC[C@@H](c1ccc2ncccc2c1F)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21 1857604617 NCTYPXULLSXNEO-FQEVSTJZSA-N 444.445 4.418 0 1 IIAF Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccccc3Cl)cc2)cc1 1857636418 UUWMGPRFTGERGH-UHFFFAOYSA-N 428.941 4.057 0 1 IIAF COC(=O)CC[C@@H](C=C[C@H](O)CCCCCC=C(Br)Br)OC 2356482207 IPOHXAFISLFILY-ZIAGYGMSSA-N 442.188 4.453 0 1 IIAF CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C)C[C@@H](c3ccccc3)N(C)CCN12 2356822649 FXPKZFSIMQQDED-NZQKXSOJSA-N 426.948 4.132 0 1 IIAF CC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccccc3)no2)cc1 61903592 SBXKWCAIGFZQCA-OAQYLSRUSA-N 432.480 4.253 0 3 IIAF CC(C)(C)n1nnnc1[C@@H](CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 72137714 BNMYTWHLDJKCOR-ZFBAEGHFSA-N 444.627 4.433 0 3 IIAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(C(C)(C)C)cc1 95596273 AJXIAISTEXNTHM-NRFANRHFSA-N 433.556 4.405 0 3 IIAF Cc1ccc([C@H]2[C@H](C)C(=O)[C@H](C)[C@H](c3ccc(C)cc3)N2C(=O)CN2CCOCC2)cc1 28712967 MQGDRRHZWVJFFK-WSAILGMDSA-N 434.580 4.102 0 1 IIAF COc1ccc([C@](O)(c2cc(Br)ccc2OC)[C@@H]2CC3CCN2CC3)cc1 29489360 SEUWOKOSLCVQIM-VXKWHMMOSA-N 432.358 4.187 0 1 IIAF COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1 40431067 MLHUEVZLHPFKKC-UHFFFAOYSA-N 437.381 4.344 0 1 IIAF CNS(=O)(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1 40896356 HFDVFXUMRDWFRF-UHFFFAOYSA-N 444.513 4.317 0 1 IIAF O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F)c1cccc(CCC2CC2)c1 45195128 WWAVDHMIDNYLGR-XZOQPEGZSA-N 448.529 4.273 0 1 IIAF C[C@@H](COCC(=O)NCc1ccccc1)[C@H]1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1 66251533 FLFZRKGYFLLCKZ-SQVLJLFZSA-N 449.599 4.168 0 1 IIAF O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(Cl)cc3o2)CC1 96271067 AEHRPTKVJXBKLK-JSGCOSHPSA-N 426.344 4.018 0 1 IIAF OCCSc1nc(-c2ccnc(N[C@H]3CC[C@H](O)CC3)c2)c(-c2ccc(F)cc2)[nH]1 100079840 JMQNHGKKBOQGNS-HDICACEKSA-N 428.533 4.078 0 1 IIAF NNC(=O)C[C@H]1C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O 147863769 IKELDMFPSJVDAN-NQSCKRDGSA-N 446.378 4.457 0 1 IIAF Cc1nc(=O)[nH]c([C@H](O)c2ccc(-c3ccc(Cl)cc3)o2)c1C(=O)OC1CCCC1 169719456 JCWUHCFVXCHKRT-HXUWFJFHSA-N 428.872 4.173 0 1 IIAF CSCC[C@H](C(=O)O)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O 219282171 GQQTWRWKYVKKBO-HXUWFJFHSA-N 445.581 4.406 0 1 IIAF CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(O)cc([C@H]3CCC[C@@H]3C)n2)c1O 299837366 OJYVDVJJTVJQMP-RYUDHWBXSA-N 425.938 4.371 0 1 IIAF Brc1cc(/C=C\c2nc3cc4c(cc3[nH]2)OCCCO4)cc2c1OCCO2 586999867 CVSUGQSGIXOWJF-IHWYPQMZSA-N 429.270 4.428 0 1 IIAF Fc1cc2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2cc1-n1cccn1 587118313 LTOROXDYQGNPOT-UHFFFAOYSA-N 443.202 4.108 0 1 IIAF COc1cc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2cn1 587194235 OPPAHZUQBARGKD-UHFFFAOYSA-N 428.492 4.390 0 1 IIAF CC(C)COc1cc2nc(CCNC(=O)Cc3ccccc3)[nH]c2cc1Br 587228092 FMUVPTUFLXRALR-UHFFFAOYSA-N 430.346 4.262 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1)CC2=O 587478231 GVBOWSVQZNPVBE-FIXSFTCYSA-N 426.509 4.415 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(O)ccc(O)c1Br 587539062 HLALJYFSEFEVGL-UZLBHIALSA-N 429.222 4.269 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCc1nc(-c3cccnc3)ncc12 587587275 NJBFCRMOOVYKLZ-ATIYNZHBSA-N 437.455 4.438 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(Br)cccc12 587684873 QGUZTRABTWYPPA-QPFGOUBPSA-N 440.110 4.081 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2cccnc2Cl)N1 587703146 FWJUYYZKSQOZIW-MGNBDDOMSA-N 426.717 4.415 0 1 IIAF Cc1c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1ccc(F)cc1 587737311 ZBCUFDMMEGXSBG-YBTHPKLGSA-N 433.300 4.414 0 1 IIAF CCC[C@]1(/C(=C\N(C)C)C(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587754123 JDEYQMQSOPVVKC-KIUKGOGISA-N 427.358 4.126 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C(=O)O)cc2)(c2cc[nH]c2)N1 587788786 ADVFALKIZXPLTM-XUSGNXJCSA-N 429.289 4.441 0 1 IIAF C[C@@H](Cn1c(-c2c(F)cc(F)cc2F)c(Cl)nc(-n2cccn2)c1=O)C(F)(F)F 653795263 NLQHTWCOTKGVJX-QMMMGPOBSA-N 436.743 4.365 0 1 IIAF Cc1cc(C)c2nc(O)c([C@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cc2c1 962691203 BLFVYSDQILVSHE-HKUYNNGSSA-N 434.389 4.403 0 1 IIAF O=C(Cn1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c2ccccc21)Nc1ccccc1 962904312 VOUGZCVOWKPEJJ-OFVILXPXSA-N 443.478 4.107 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(C1=CCC[C@@H]3CC[C@H]1N3)N(C(=O)c1ccccc1N)CC2 963137174 GMIKKGQXIHUUHK-DKXYIXTASA-N 447.579 4.041 0 1 IIAF COC(=O)c1ccc(-c2ccccc2[C@@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1F 963493034 UWQKSCBHXUDCSI-BKMJKUGQSA-N 449.478 4.156 0 1 IIAF Cc1ccccc1[C@]1(c2ccc(I)cc2)c2c(cnn2C)CCN1C 963953813 DHRXRYMYCXJVFQ-OAQYLSRUSA-N 443.332 4.113 0 1 IIAF CC(C)NC(=O)Cn1ccc2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21 1857628840 IZYHBOKFCJHFKC-UHFFFAOYSA-N 433.581 4.176 0 1 IIAF CC(C)CCCCCCCCCC[C@@]1(O)C=C[C@@H]2N(CCCCNC(=N)N)CCCN21 2356814361 CAPYVVOZSIZPHT-ILBGXUMGSA-N 435.701 4.399 0 1 IIAF COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958733 QRIHFWVYVVPTKX-JOCHJYFZSA-N 441.940 4.352 0 3 IIAF Cn1c(O)c(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2ccco2)c(=O)c2ccccc21 3846480 WNLUBCGYKKEPNN-QGZVFWFLSA-N 433.420 4.172 0 1 IIAF biogenic COc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccc3c(c2)OCO3)c2ccccc21 3951209 AFIJWQFQSLIFMC-UHFFFAOYSA-N 429.428 4.152 0 1 IIAF CC(C)(CO)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4296915 ZBGDHFYPOYSPRI-PKOBYXMFSA-N 439.314 4.359 0 1 IIAF CCCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2 13826235 MQXKSQJZLVZKMY-UHFFFAOYSA-N 441.549 4.118 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4ccc(F)cc4)n3)cc2)cc1 26377987 FEHZEFGNXYEOAC-UHFFFAOYSA-N 438.484 4.070 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2C[C@H]3OC(=O)C(C)=C3[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@H]1C 38906820 GNUFDZISEWLEOG-WNLUJWOHSA-N 430.541 4.440 0 1 IIAF CCCC(CCC)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1 40863834 PIHGHHLPHXABGM-DGJFXRHUSA-N 439.346 4.270 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1 58538169 VNQXLMZPYKCPBB-NVXWUHKLSA-N 447.429 4.455 0 1 IIAF Cn1c(-c2ccc(C(=O)N3CCOCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1 71318971 TVALZOHSDGHVGI-UHFFFAOYSA-N 436.943 4.078 0 1 IIAF Cc1ccccc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73142029 IBIHVLRGFHTDIY-JXMROGBWSA-N 433.487 4.203 0 1 IIAF C[C@H]1C[C@@H]1C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1 96285134 PNHSOZBQFDQOOQ-YOEHRIQHSA-N 425.451 4.088 0 1 IIAF CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 103206419 RKVPIRDXCMLWAC-UHFFFAOYSA-N 441.962 4.430 0 1 IIAF Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2cccnc2)c(C)c1 137413989 VYFMOCBMVCTLNE-IBGZPJMESA-N 449.580 4.125 0 1 IIAF C[C@](O)(c1cncc(-c2ccc3c(c2)CCc2nnc(C(F)(F)F)n2-3)c1)C(F)(F)F 143837609 YAMPGCMQDDRWQX-KRWDZBQOSA-N 428.336 4.217 0 1 IIAF O=C(C[C@H]1CCOC1)N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166741694 UTMYGBQASGHHPI-JPYJTQIMSA-N 446.551 4.108 0 1 IIAF COc1ccccc1CN1CCC(CCN2C(=O)c3cc4c(cc3C23CC3)OCO4)CC1 206562777 XZYXZCLESLLRHB-UHFFFAOYSA-N 434.536 4.171 0 1 IIAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Cl)c(F)c(F)c2[nH]1 587001246 XHJZUQJFKMQVTH-UHFFFAOYSA-N 442.647 4.225 0 1 IIAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1 587087674 NGZRFDHPGIITSA-UHFFFAOYSA-N 441.944 4.419 0 1 IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2cnc(C(F)(F)F)cc2[nH]1 587180658 JGHFHLBMWWPOLV-SSDOTTSWSA-N 435.191 4.416 0 1 IIAF COc1cc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2cc1OC 587240360 TYQWJNZAMINVTB-GOYXPVIASA-N 431.533 4.135 0 1 IIAF CCOC(=O)c1nocc1[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347074 OEJCBLNMOKHIQB-GBXCKJPGSA-N 437.423 4.360 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(Cl)c(=O)n(Cc4ccc(F)cc4)c1)[C@@H](C2)C3=O 587430053 YXLXNWYDOCVHJX-JTSKRJEESA-N 425.843 4.186 0 1 IIAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1O[C@@H](C)C(=O)O 587521745 JXTXYAQDIZYRDC-ORAYPTAESA-N 426.465 4.141 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CCCC(=O)CNC(=O)OC(C)(C)C)N1 587744470 BIIRHUSACYTUQO-LRDDRELGSA-N 443.357 4.428 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(=O)N3CCCC3)cc2)N1 587763825 AGLLHLZEFVVEHK-FPTDNZKUSA-N 447.348 4.213 0 1 IIAF COc1ccc(CN2CCN(CCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1 653717044 IGCXWMLFCPXZLU-UHFFFAOYSA-N 449.595 4.060 0 1 IIAF CCn1ccc(C(=O)Oc2ccc([C@@H]3c4c(ccc(OC)c4OC)C[C@@H](C)N3C)cc2)n1 962644514 YIGQQMHHGZEMSU-WAIKUNEKSA-N 435.524 4.105 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(C=COC=C3OCc3ccccc3)N12 962677249 ZPOUSTPEVAUQBL-CLJLJLNGSA-N 428.488 4.131 0 1 IIAF COc1ccc([C@@]2(c3c(N)nc4n3CCC4)NCCc3c(Cl)cc(Cl)cc32)cc1 963114967 YJYYPKPVXLDDRJ-JOCHJYFZSA-N 429.351 4.165 0 1 IIAF Cc1nocc1C(=O)N=c1[nH]n(Cc2ccc(C(F)(F)F)cc2)c2cncc(Cl)c12 1857539475 XIMKNXMFMFHYKT-UHFFFAOYSA-N 435.793 4.122 0 1 IIAF COc1ccc(NC(=O)COc2cc(-c3nc(O)c4ccccc4n3)ccc2OC)cc1 1857588007 SNKZBYIVNNLWRP-UHFFFAOYSA-N 431.448 4.037 0 1 IIAF CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN[C@@H]2C 1857598909 IMMIVNXGYHHNPS-QWHCGFSZSA-N 429.615 4.343 0 1 IIAF CCOC(=O)C1=C(CSc2nc3ccc(C)cc3[nH]2)N(C)C(=O)N[C@@H]1c1ccccc1 1857764466 DQPHHBQEINGRQY-HXUWFJFHSA-N 436.537 4.177 0 1 IIAF CCC(CC)C(=O)N1CC[C@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1cccs1 2356289352 UODIOORHTTVOLB-JTAQYXEDSA-N 432.561 4.146 0 1 IIAF C[C@@H](C[C@@H]1NC(=O)C(=C[C@@H](C)C(Cl)(Cl)Cl)N(C)C1=O)C(Cl)(Cl)Cl 2356574902 SQXOACQRLIPUKW-RNJXMRFFSA-N 445.001 4.230 0 1 IIAF CC=C(C)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)CC[C@H]1OC(=O)C=CC(C)=C[C@@H](CO)CCO 2356589682 OCXVGVTWMGMEPW-ZWCDFLAXSA-N 436.589 4.116 0 1 IIAF Cc1ccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3cccc(C)c3)n2)cc1 19792311 GQYOFTMNGJXJKO-UHFFFAOYSA-N 440.595 4.207 0 3 IIAF CN(CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12 601172 ZAQPOHRAWKETHB-UHFFFAOYSA-N 428.939 4.313 0 1 IIAF COc1cc(OC)c(-c2coc3c(OC)c(O)c(CC=C(C)C)c(O)c3c2=O)cc1OC 14438242 PIYOXJNPMRGPBI-UHFFFAOYSA-N 442.464 4.414 0 1 IIAF biogenic,in-vitro CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C[C@@H](C(C)(C)O)O2 15205925 KXECQYMKLPLCEV-IBGZPJMESA-N 438.476 4.160 0 1 IIAF biogenic C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 29045329 JKFPLTSHRKSYDP-OAHLLOKOSA-N 441.519 4.297 0 1 IIAF Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCCO2)cn1 34717789 LZXNJBFDMZQYBM-HSZRJFAPSA-N 442.899 4.496 0 1 IIAF CCOc1cc(OCC)nc(NC(=S)NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)n1 35016101 KEBSUBNRBRTCHK-KRWDZBQOSA-N 436.965 4.180 0 1 IIAF CC(C)=CCc1c([C@@H]2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@H](O)[C@@H]2O 40867311 YJRPYTOREHMPPM-BPUDTRNYSA-N 426.509 4.238 0 1 IIAF biogenic CC1(C)C[C@@H](O)C[C@](C)(CNc2cncc(Oc3cccc(N4CCOCC4)c3)n2)C1 82068793 NLBPZMJIUOVRKG-DVECYGJZSA-N 426.561 4.095 0 1 IIAF CCCCCNC(=O)c1coc([C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 100058770 BBPRUNPUJIUXSE-ROQCDXFCSA-N 440.540 4.116 0 1 IIAF in-vitro Cc1ccc([C@@H]2C[C@@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C\I)N3C)cc1 100866263 JYVUVBBGJVSAKX-PMSFEZPZSA-N 425.310 4.053 0 1 IIAF O=C(Cc1cccc(Oc2cccnc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1 103265956 RCEVCKONESQKAY-UHFFFAOYSA-N 428.414 4.285 0 1 IIAF O=C(COc1ccc(Cl)cc1Cl)O[C@H](c1ccccc1Cl)P(=O)(O)O 103273202 RXNQIALCDQGMEB-HNNXBMFYSA-N 425.588 4.445 0 1 IIAF O=C(Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12)N1CCC(F)(F)C1 118241591 JBOCEQMXBSZMDR-MRXNPFEDSA-N 448.424 4.222 0 1 IIAF CC(C)[C@H](CO)NCc1nc(-c2cccc(C(=O)N(C)C3CCCCC3)c2)ccc1F 204416004 VKOGBADXHDPVPV-DEOSSOPVSA-N 427.564 4.399 0 1 IIAF CC(C)(C)[C@@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCCC1 213418506 KMQAVDUVVBJBAN-UGKGYDQZSA-N 430.589 4.080 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(N3CC[C@@H](c4ccccc4)C3)nccc2c1 215505342 FSYPFLPUIKJRHJ-GOSISDBHSA-N 436.562 4.486 0 1 IIAF C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@@]21C)CC(=O)OCCN1CCOCC1 299836440 GUTXOGKEXFVKRK-PETUGJSASA-N 435.649 4.439 0 1 IIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)C[C@@H]2CCCC[C@H]21 586957480 BGLMCYNHNNHONW-BEVDRBHNSA-N 439.537 4.029 0 1 IIAF O=c1cccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)n1CCOc1ccccc1Cl 587064500 ULXZHNQFDRHITR-UHFFFAOYSA-N 445.809 4.446 0 1 IIAF CC(=O)Nc1ccc([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587743577 XEDPQVAKKTUEHS-RDUHBHAWSA-N 446.364 4.400 0 1 IIAF C=CS(=O)(=O)NCCN(Cc1ccccc1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1 621486013 ZBMKVYCWXPNXQY-UHFFFAOYSA-N 444.940 4.305 0 1 IIAF Nn1c(S)nnc1COc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2Cl)C1 653695791 JESCETMTJNKQLT-INIZCTEOSA-N 436.324 4.032 0 1 IIAF CC1(C)Cc2ncnc(N)c2[C@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962626080 FWGDVJCIMDOWCX-IDISGSTGSA-N 425.580 4.022 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3c(F)cc(Br)cc3F)N12 962669962 QQEHDXYTOQYGET-GHTZIAJQSA-N 447.279 4.464 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](Cc2ccccc2Br)(c2ccoc2)N1 962903236 WUJWRFAYEFUHQC-GHTZIAJQSA-N 430.273 4.266 0 1 IIAF CCOc1cc(Br)ccc1[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962982289 WXGPBJFCOGTZRJ-DYVFJYSZSA-N 446.675 4.468 0 1 IIAF COC(=O)C1CCN(c2nc(Cl)c([C@H]3c4ccc(F)cc4C[C@@H]4CCCN43)s2)CC1 963096300 DGJGPTLYOYGUBN-FUHWJXTLSA-N 449.979 4.435 0 1 IIAF COc1ccc2c(c1OC)[C@@]1(CC[C@H]3C[C@H]31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963731939 RGJKMQYUNOCPOS-NNCILOIOSA-N 430.504 4.078 0 1 IIAF CC[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3ccc(CN4C[C@@H](C)O[C@H](C)C4)cc3)nc21 1772655689 WOQSTQCWYRTBOW-RCCFBDPRSA-N 437.588 4.252 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21 1857588512 DMVFXOFRGGGXKJ-IPJJNNNSSA-N 432.457 4.124 0 1 IIAF FC(F)(F)c1cnc(N2CCC[C@@H](NC(=S)Nc3cccnc3)CC2)c(Cl)c1 1857620023 YBKMBCPAJGHYLM-CYBMUJFWSA-N 429.899 4.494 0 1 IIAF Cc1nn(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(Cl)c1Br 1857644733 UKDDWLURRCZSLH-UHFFFAOYSA-N 426.723 4.397 0 1 IIAF C=CC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1 1857753726 IZIKXPZHFAJJMS-QGZVFWFLSA-N 425.492 4.090 0 1 IIAF C[C@H](Cc1ccccc1)N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C2CC2)[nH]1 1857766219 VUQFMBNQHKOABY-HUUCEWRRSA-N 442.489 4.050 0 1 IIAF CC[C@H](C)[C@@H](OC(C)=O)c1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)OC)c1OC 2356780904 HACSXWTUHXJLAA-LHSJRXKWSA-N 446.496 4.431 0 1 IIAF CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2c[nH]nc2-c2cccc(F)c2)CC1 11935342 UAZPMEHFUZMKTQ-NRFANRHFSA-N 429.536 4.320 0 3 IIAF COc1cc2cc(CCCOC(=O)c3ccc(Br)cc3)oc(=O)c2cc1OC 36388703 KTXNEPTVGUHNPF-UHFFFAOYSA-N 447.281 4.362 0 3 IIAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61906152 KEXTZGUCCHETKO-NRFANRHFSA-N 435.307 4.284 0 3 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 772076 HKRUVSKVPFWTJR-UCLAIMLFSA-N 425.287 4.111 0 1 IIAF CCOC(=O)c1[nH]c(Br)c(-c2ccc(OC)c(OC)c2)c1Br 1638633 OMASOAOYMQBFGC-UHFFFAOYSA-N 433.096 4.401 0 1 IIAF CCCCCc1cc(OC)c(OC(=O)c2c(O)cc(O)cc2CCC)c(O)c1C(=O)O 14685116 CGFRYGDUDNEUQK-UHFFFAOYSA-N 432.469 4.415 0 1 IIAF biogenic CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OCC)C1=O 15954091 UZMOZZFPGBQDGR-PXDATVDWSA-N 431.536 4.052 0 1 IIAF biogenic CO[C@@H]1c2c(CC=C(C)C)c(C)cc(O)c2C(=O)c2c(O)cc3c(c21)C[C@H](C(C)(C)O)O3 28638117 XIQDGAKRANNCDI-KBMIEXCESA-N 438.520 4.270 0 1 IIAF biogenic CCOc1ccccc1C(=O)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21 45324600 FFWOCZDRJNMDMO-FQEVSTJZSA-N 442.563 4.121 0 1 IIAF O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cc2cc(Cl)ccc2oc1=O 49052783 GHHRLPZIIRZEGQ-UHFFFAOYSA-N 439.876 4.478 0 1 IIAF O=C(O)Cc1cccc(-c2ccc(NC(=O)c3nnc(Nc4ccccc4F)o3)cc2)c1 84728927 MLUXMNCPCSFOHY-UHFFFAOYSA-N 432.411 4.499 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OC(F)(F)F)c31)[C@H]1CC[C@@H](C2)N1 96175323 KGVYAYXGQMFKGZ-BLLLJJGKSA-N 436.455 4.259 0 1 IIAF COc1cccc(Cc2cc(-c3ccccc3)nn(CC(=O)Nc3ccc(F)cc3)c2=O)c1 96271815 ZKWLOPBDSPJHCJ-UHFFFAOYSA-N 443.478 4.288 0 1 IIAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@@]1(O)c1ccccc1F)CC2 169354806 ZIAARSYQGHGCKV-VIICAESSSA-N 440.534 4.091 0 1 IIAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3cccc(Cl)c3)ccc1-2 209710353 LLEGEYDOCIYZBF-HXUWFJFHSA-N 438.911 4.257 0 1 IIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@H]3CCCCO3)cc12 223868232 ZWAFXLPYYDEGCG-YKSBVNFPSA-N 432.455 4.219 0 1 IIAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586946947 WJVIBTZAIGUJHL-UHFFFAOYSA-N 447.460 4.388 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3cccc(Br)c3[nH]2)cc1OC 586974189 CGYYMWZPKOYDNI-CQSZACIVSA-N 441.123 4.153 0 1 IIAF COC(=O)c1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1OC 587092596 VQRZUJXUENYYHX-UHFFFAOYSA-N 449.307 4.380 0 1 IIAF CC(C)[C@@H](c1nc2ccc(CN3CCOCC3)cc2[nH]1)N(C)C(=O)OCc1ccccc1 587198494 GYRKBIYISSZRGZ-QHCPKHFHSA-N 436.556 4.361 0 1 IIAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357809 OSTKAMNPMAANHG-OZXSUGGESA-N 448.446 4.284 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1ccc3ccccc3c1)CC2=O 587481724 RUGKPPIYXSXQRI-AREMUKBSSA-N 432.472 4.491 0 1 IIAF C[C@]1([C@H]2CN(Cc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582186 KPIOEFNMYABHBY-JQYIIUTOSA-N 431.488 4.014 0 1 IIAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3ccc(OC(F)F)cc3)c2c1 587648769 HINABCUUMOZYEU-UHFFFAOYSA-N 433.354 4.423 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](C(=O)O)Oc3ccc(Cl)cc32)N1 587697066 LHKJZBZVIODMIU-OJNOEAMPSA-N 440.696 4.255 0 1 IIAF Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(Cl)nc12 587702132 DCCSDKFFHJCYGT-QFYYESIMSA-N 436.712 4.182 0 1 IIAF C[C@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587763007 WMUWLTUPAPUMIA-ZBUHCNDUSA-N 441.341 4.121 0 1 IIAF COCCOc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587792934 MAHSFFVISGPTSL-YEJXKQKISA-N 438.337 4.420 0 1 IIAF CC(=O)CCCC[C@@]1(c2ccccn2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962673341 UMNPQQIKLIHUEP-IZZNHLLZSA-N 431.536 4.121 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C(CCC(=O)O)=COc2ccc(Cl)cc21 963605568 GHNMWLQETFJOPV-NPMABZOXSA-N 429.900 4.276 0 1 IIAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3noc4ccc(F)cc34)CC2)CC1 1772657221 HZDFSRLOPVRUAU-IRJFHVNHSA-N 431.552 4.248 0 1 IIAF C[C@@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21 1857610715 GMFSKAXYGCVANE-LBPRGKRZSA-N 430.418 4.028 0 1 IIAF COc1cc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 95594458 YEKVAIMYYCZDLI-MDZRGWNJSA-N 441.524 4.165 0 3 IIAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCN1CCOCC1 4212455 YRXPXOOOIJIALD-DNQXCXABSA-N 429.605 4.272 0 1 IIAF COc1cc2c(Nc3cc(O)c(C)cc3F)ncnc2cc1OCC1CCN(C)CC1 13472790 SIABKVPDKZOJCK-UHFFFAOYSA-N 426.492 4.256 0 1 IIAF O=C(O)CNC1=Nc2ccccc2C(c2ccccc2F)=N[C@@H]1Cc1c[nH]c2ccccc12 26580268 VTLYHPYOFGZVPC-HSZRJFAPSA-N 440.478 4.474 0 1 IIAF CCCC[C@H](Oc1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 26985374 MOCXCBDWCDVKND-PLHHRLDJSA-N 446.584 4.100 0 1 IIAF Cc1c(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)sc2ccc(Cl)cc12 28524529 BWSUCEKJIUFWEW-UHFFFAOYSA-N 445.997 4.464 0 1 IIAF COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1C(N)=O 29134537 IAYJLHOAEWIYAY-UHFFFAOYSA-N 427.460 4.180 0 1 IIAF CCCc1ccc(S(=O)(=O)Nc2cc(CN3CCN(CCC)CC3)ccc2C)cc1 84671791 DOGKWFMFMFZQHL-UHFFFAOYSA-N 429.630 4.276 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccncc5)CCCCN4[C@H]3CO)cc2)c1 95875660 CTIVKHMDIGUBMH-PVHODMMVSA-N 441.575 4.122 0 1 IIAF Cn1cnnc1-c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1 144291588 XOYMVRDDMJSIAB-UHFFFAOYSA-N 431.544 4.074 0 1 IIAF CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 261173520 UHCRWCSTKBZBFL-MGAMQBSKSA-N 425.573 4.004 0 1 IIAF C[C@@H](NC(=O)N1CCc2cnc(Nc3cnn(C)c3)nc2C1)c1ccc(Cl)c(Cl)c1 299832030 JPPZQBFIHPEKKB-GFCCVEGCSA-N 446.342 4.089 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1 587040290 GVQNWPVOWQNUPN-HOTGVXAUSA-N 432.343 4.058 0 1 IIAF CCOc1ccccc1[C@](N)(c1nc2ccc(Br)c(O)c2[nH]1)C(F)(F)F 587093309 RYKQRYWCJARKSV-INIZCTEOSA-N 430.224 4.194 0 1 IIAF C[C@@]1(c2ccc(N3C(=O)C=CC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339931 GYCYIDXRVQXFAN-RSXGOPAZSA-N 443.430 4.235 0 1 IIAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Cl)c1O[C@H](C)C(=O)O 587422521 QDUPKNGEABRODT-QVYZXLCWSA-N 432.856 4.088 0 1 IIAF COC(=O)[C@@H](Oc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1)c1ccccc1 587437804 AJXROIDHEYIUCR-YNJKOYDBSA-N 430.456 4.477 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCOCCOCCOC)cc1)CC2=O 587483642 RONGXKGSNPJYKB-XMMPIXPASA-N 444.524 4.110 0 1 IIAF C=CN1CC[C@@H]([C@@]2(c3cccc(N(C)C)c3)CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587516197 ZYNXQTLYPKGCOW-KCWPFWIISA-N 430.548 4.484 0 1 IIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548073 MXXDJGOVPXMDOC-VQIMIIECSA-N 434.370 4.078 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587742744 MGLDYOVEPNYTHZ-MQJDWESPSA-N 449.320 4.255 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587770673 DNQDVBLZKSHCGF-XZQWWODISA-N 425.342 4.205 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccc(C)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811897 XQSKYALMCAIOMX-RCDICMHDSA-N 448.332 4.381 0 1 IIAF CCOc1ccc2c(c1)[C@]1(CCO2)c2cccc3c2C[C@H](CNC(=O)OC(C)(C)C)N1C3 962635567 NTCCGPIONOOXIW-DWXRJYCRSA-N 436.552 4.376 0 1 IIAF CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772601862 DRKXEGVIUATCFZ-UHFFFAOYSA-N 449.873 4.339 0 1 IIAF COc1ccc(C(=O)N2CC(=O)N(Cc3cccc(C)c3)[C@@H](CCc3ccccc3)C2)cc1 1857559970 TTWJEJIWBWYMOT-VWLOTQADSA-N 442.559 4.490 0 1 IIAF O=C(Nc1ccc(F)cc1)Nc1nc2c(s1)C[C@@H](N1C(=O)c3ccccc3C1=O)CC2 1857774768 HCPZCQAGZWIPBI-AWEZNQCLSA-N 436.468 4.080 0 1 IIAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C/[C@H](O)[C@H]3OC(=O)C=C3C)[C@](C)(O)CC[C@H]21 1911576624 SUEBUOSLSYWNJM-CAHHMILMSA-N 448.600 4.092 0 1 IIAF CC(C)=CCCC(C)=CCC[C@]1(C)Cc2c(c(O)cc3c2CN(CC(=O)O)C3=O)C[C@@H]1O 2356324608 SBIDNDHCLLIYPY-JYFHCDHNSA-N 441.568 4.371 0 1 IIAF CCCCNC(=O)c1ccc2c(c1)[C@H](NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 2491531 AEIYDNDSZJDKFS-XMMPIXPASA-N 449.595 4.211 0 1 IIAF COc1ccc(CCN(C)c2ccc3nc(O)c(Cc4ccccc4)nc3n2)cc1OC 2500108 UICACKHKDJOCBP-UHFFFAOYSA-N 430.508 4.017 0 1 IIAF CN(Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)c1ccc2c3c(cccc13)C(N)=N2 13450183 QUTRWPWPKMTWOV-UHFFFAOYSA-N 443.528 4.365 0 1 IIAF O=C(Nc1ccc(O)cc1)Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc2c(c1)OCO2 29038501 GOLMTRJOOZVLNU-UHFFFAOYSA-N 440.415 4.366 0 1 IIAF CCNc1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2 43152220 BGOQUVGOCSMNKK-UHFFFAOYSA-N 436.560 4.142 0 1 IIAF CN1C(=N)N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C1=O 45246010 JFVCKHOQNLFVNL-NRFANRHFSA-N 444.388 4.026 0 1 IIAF Cc1cc2c(cc1OCCCN1CCN(c3cccc4cccc(F)c34)CC1)C(=O)NC2 64540715 HNWDHNRLIUTHEU-UHFFFAOYSA-N 433.527 4.122 0 1 IIAF CSc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1 84668410 XIZXBGUHNHHMAV-UHFFFAOYSA-N 439.589 4.400 0 1 IIAF COCc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1 96173118 GDPWRMYMKQBVEF-UHFFFAOYSA-N 430.552 4.185 0 1 IIAF COc1ccccc1OCCNC[C@@H](O)COc1ccc2c(c1)[nH]c1c(F)cc(F)cc12 96939560 FUBQCZSSJFFDLR-MRXNPFEDSA-N 442.462 4.016 0 1 IIAF O=C(N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1)[C@@H]1CCCO1 166871445 GXOSTSAHJYMENX-UPVQGACJSA-N 431.536 4.465 0 1 IIAF CCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc2ccccc21 169703183 IYPYSFNNMMLSIV-UHFFFAOYSA-N 430.508 4.402 0 1 IIAF Cn1cc(-c2cnc3ccc(NC(=O)NCCCC(C)(C)c4ccccc4)nc3n2)cn1 169704096 UUTGYXYCCNOGAN-UHFFFAOYSA-N 429.528 4.305 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cnc2[nH]1 586939299 TYADKWMYHJBNGD-CQSZACIVSA-N 443.754 4.049 0 1 IIAF Cc1ccc(C)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc12 586950288 TUEANMYNMKJGFO-UHFFFAOYSA-N 435.505 4.419 0 1 IIAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)c2C1 587032474 WOAZIEIYMBKHIF-UHFFFAOYSA-N 425.436 4.345 0 1 IIAF COc1cc(Cl)cc(C=O)c1OCc1nc2c(Br)cnc(Cl)c2[nH]1 587065360 OOHXGNXHGUVRAW-UHFFFAOYSA-N 431.073 4.427 0 1 IIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccnc(Cl)c3[nH]2)CC1 587092280 UIUOQBHFPXYXCS-UHFFFAOYSA-N 434.846 4.416 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)[nH]c2c1 587197175 ABOMYSVNYFOEDP-GOSISDBHSA-N 438.594 4.205 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)C(C)(C)C 587204968 MRGSFMGYUWVLBS-CQSZACIVSA-N 449.495 4.338 0 1 IIAF CCOC(=O)C[C@]1(c2cccc(O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352806 XZDWISNDMVHDRR-ILBGXUMGSA-N 436.435 4.445 0 1 IIAF COc1ccc([C@]2(c3c(N)nc4n3CCC4)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587514829 KIONHTZUDRDUAY-SANMLTNESA-N 429.520 4.208 0 1 IIAF Cc1cc(C)c2c(c1)[C@@]1(C=C(C(=O)O)O2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612895 WKPJYTVSZZQEBB-NBGIEHNGSA-N 430.412 4.227 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccccc3F)c(=O)c3ccccc23)c(O)c1 587666324 DCGJHYFKXNUDAC-UHFFFAOYSA-N 431.467 4.443 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cn2cc(C(F)(F)F)ccc2=O)N1 587714818 BCROTKJYUCZLFS-BTDLBPIBSA-N 433.243 4.218 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OC(F)(F)C(=O)O)c2)N1 587718808 JWBUYAPOVCDDOH-FVMDXXJSSA-N 430.220 4.268 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(S(C)(=O)=O)c1 587866021 AZLKKUJNSDFHAA-UHFFFAOYSA-N 438.427 4.060 0 1 IIAF O=C(c1nnn(-c2ccc(F)cc2)c1-n1cccc1)n1nc2cc1Oc1ccc(F)cc1-2 587874244 ZEWVXCGFZJEFIC-UHFFFAOYSA-N 430.374 3.994 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@@H](C)Cc3ccc(OC)c(OC)c3)nc2c1 587926912 PSZAGCAGKYPFRT-NSHDSACASA-N 433.302 4.475 0 1 IIAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1OC(C)C 653874502 FNMCPKMNNWNMIZ-UHFFFAOYSA-N 444.915 4.355 0 1 IIAF COC(=O)C[C@]1(c2ccc(F)cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962626490 GYQGKXBDQNWUGN-IGKIAQTJSA-N 430.523 4.379 0 1 IIAF Cc1ccc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 963000404 WOPTZXDKYRVQQE-KUHUBIRLSA-N 447.787 4.291 0 1 IIAF CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@H]1C2 963241874 OFEJECGJOSUSBV-ZVJZXYJASA-N 428.573 4.269 0 1 IIAF Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2(F)F 1772586693 CFGLHQSIGAVKRU-UHFFFAOYSA-N 444.551 4.017 0 1 IIAF O=C(Nc1ccc(O)cc1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 1772625459 RGUVYKMHANZZAE-UHFFFAOYSA-N 431.473 4.021 0 1 IIAF CC1=C(C(=O)OCC(F)(F)F)[C@@H](c2ccc(F)cc2Cl)NC(c2ccccn2)=N1 1772641861 CXXWUZLUJLXXEX-MRXNPFEDSA-N 427.785 4.345 0 1 IIAF Cc1cccc(-c2cn3c(-c4cccc(C(=O)N5CCN(C)CC5)c4)cnc3cn2)c1C 1857618401 YLYVFJTYQSQUJC-UHFFFAOYSA-N 425.536 4.068 0 1 IIAF CC[C@@H](C)C=C(C)c1cc2c(C=O)c(O)c3c(c2o1)C=C(OC)[C@@](O)(CC(C)=O)C3=O 2356853076 QVZJKUGRRBTCQO-YYUOZPCZSA-N 426.465 4.294 0 1 IIAF CCCCNC(=O)[C@@H]1C(c2ccccc2OCC)=NO[C@H]1c1ccc(OC)cc1OC 4296629 PXWSZUVTDCNWPL-GGAORHGYSA-N 426.513 4.111 0 1 IIAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C(=O)CN1C1CCCC1 15955438 XKMOKWSXUZCVSO-ZJSXRUAMSA-N 433.939 4.449 0 1 IIAF biogenic CC(C)(C)OC(=O)N[C@@]12CCCC[C@@H](CC1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 29128451 ALYQLYNHAPURPD-QITLCBANSA-N 435.011 4.296 0 1 IIAF CC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)C=CN1C(=O)C2=CCCN2C(=O)[C@@H]1C4 37536160 KSTYMLVNGKKHNY-FQEVSTJZSA-N 429.520 4.027 0 1 IIAF biogenic CCCCc1nc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]c1=O 82231593 DYZOIGGZTYPNCU-UHFFFAOYSA-N 431.462 4.006 0 1 IIAF CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1)S2 95557583 SNWYWCATTRKMFA-UZQMFHLOSA-N 425.529 4.125 0 1 IIAF CCOC(=O)[C@@]1(C(=O)Nc2ccccc2Cl)C[C@H]1c1cc(OC)c(OC)c(OC)c1 95593788 LUXJCQJRSKGJIV-FPTDNZKUSA-N 433.888 4.041 0 1 IIAF COc1cc2cc(NC(=O)[C@H]3CCC[C@@H](NCc4ccccc4)C3)c(=O)oc2cc1OC 95595629 UGTGSTDFYWUXNH-PKOBYXMFSA-N 436.508 4.097 0 1 IIAF O=C1N(c2ccccc2)c2ncnc(N3CCCC3)c2[C@@H]2[C@@H](N3CCCC3)CCCCN12 103202526 HAOUSHSGYZJPRK-UNMCSNQZSA-N 432.572 4.340 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cccc(Cl)c3)C2)n1C 138471950 LCSARSYDEHXRBQ-IERDGZPVSA-N 429.977 4.188 0 1 IIAF N#Cc1ccc2nc([C@@H]3[C@@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)[nH]c2c1 150320093 NPRSDLJOCFPENZ-RJGXRXQPSA-N 435.443 4.149 0 1 IIAF O=C(Nc1cccc2c(O)cccc12)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 167562960 GQPCGCJBPWOTHU-UHFFFAOYSA-N 425.488 4.351 0 1 IIAF CO[C@@H]1C(=O)Nc2ccc(/C=C/[C@@]3(C)CCC(=O)[C@@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1 200193910 QWVOGENNJWSIPL-UVHJZUBWSA-N 435.520 4.004 0 1 IIAF Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2C[C@H]2CCCCO2)cc(-n2nc(C)nc2C)n1 205287402 PESKSTAIYHVYDH-VAMGGRTRSA-N 443.555 4.172 0 1 IIAF COc1ccc2c3c1O[C@@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314 253663265 GVQYWTYGEXPKAL-XQJULAIOSA-N 431.576 4.284 0 1 IIAF Cc1c(Br)cnc2[nH]c(CCn3ncc4cc(Br)ccc43)nc12 587003731 WWAAICQILNQXOO-UHFFFAOYSA-N 435.123 4.384 0 1 IIAF COC(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2n1 587178762 KYNKYNIUCGYGPN-UHFFFAOYSA-N 447.154 4.035 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(F)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587725263 OGWXZKBCNXVPBC-OVWNDWIMSA-N 428.248 4.207 0 1 IIAF COc1ccc(-c2ccc(-c3nc4cc(S(=O)(=O)N(C)C)ccc4[nH]3)cc2)cc1OC 587928808 MPBNSWNJXQVLQK-UHFFFAOYSA-N 437.521 4.164 0 1 IIAF CCCNc1cc(OCC)c(Br)cc1-n1c(OC)cc(C(=O)OC)c1OC 587935803 GLDFEDIOIKXSAZ-UHFFFAOYSA-N 441.322 4.264 0 1 IIAF Cc1ccc([C@@]2(CCCC(=O)O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1Cl 963227779 GWUREGHZAPJIGD-ZJSXRUAMSA-N 438.911 4.294 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H]([C@@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CC1 963229775 PZJXUFKCPWTIGB-XUMWYHAOSA-N 439.556 4.086 0 1 IIAF C[C@H]1CCCCN1CCCNCCc1ccc(CNCCCN2CCCC[C@H]2C)cc1 1857628918 HSKHKHDYBLAYFR-LOSJGSFVSA-N 428.709 4.437 0 1 IIAF COc1ccc(Cc2nnc3sc(SCC(=O)c4ccc(Cl)cc4)nn23)cc1 1857758940 ATOYSGSYIOHQKY-UHFFFAOYSA-N 430.942 4.414 0 1 IIAF COCCNC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc(N(C)C)cc3)o2)C[C@@H]1C(C)C 2356345724 ZCZZAFKILNMLKY-QNWVGRARSA-N 426.605 4.436 0 1 IIAF CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Cl)NC(=O)N1CCCC(=O)O 13125840 TZHOGHMWAKDAPE-OAQYLSRUSA-N 442.899 4.289 0 3 IIAF C(=C/c1ccccc1)\CN1CCN([C@H](c2cccs2)c2nnnn2C2CCCC2)CC1 72138590 FUIUZGKAQLNENV-PQCQUMGKSA-N 434.613 4.270 0 3 IIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1 4055941 AJVSQUYWYCOXKR-GPXNEJASSA-N 434.923 4.152 0 1 IIAF O=C(O)CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2 13447375 GQTLZKYIRBHVJK-ZDCBYCKXSA-N 446.975 4.026 0 1 IIAF COc1cc(OC)c([C@H]2c3cc4c(cc3O[C@@H](N3CCCC3)[C@@H]2C)OCO4)c(OC)c1 16958576 KRINWZZUUKORDT-FUEHQLCJSA-N 427.497 4.023 0 1 IIAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@H](C2)N(CC2CC2)CC[C@]341 26001923 NYZTYOCWQZDJNH-HRHGUKMSSA-N 443.587 4.469 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1 29570578 JHHZKKVMHFMOCZ-KNQAVFIVSA-N 440.565 4.042 0 1 IIAF Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Br)cc1)=NS2(=O)=O 33503571 HKTJVZWRDWCBML-UHFFFAOYSA-N 430.732 4.487 0 1 IIAF COCCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 40565913 WWZXZHZROHSAAX-KRWDZBQOSA-N 434.380 4.318 0 1 IIAF COC(=O)c1ccc2c(c1)c1c(n2CCCCNc2nc(OC)cc(OC)n2)CCCC1 73167351 FZKPDRFYHQYOKG-UHFFFAOYSA-N 438.528 4.006 0 1 IIAF COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NCCC(C)C)c2cc1OC 82130163 ZAOZGSMEJSGAJK-SFHVURJKSA-N 444.576 4.416 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1F 82197105 SILMGHPEKLOYQH-IJAPCMTASA-N 438.543 4.027 0 1 IIAF CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1(C)C 84729713 IDXDHJWTWYCAHI-UHFFFAOYSA-N 439.510 4.387 0 1 IIAF O=C(CC1CC1)N1CCC2(CC1)CCN(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2 96285149 YHBYZPDUIDSJKL-UHFFFAOYSA-N 425.451 4.232 0 1 IIAF CC(C)NC(=O)N1C[C@@H]2[C@H](c3ccc(Br)cc3)[C@H](C1)N2Cc1ccc(F)cc1 100085571 GUWRSMRKNGREEE-AERCQKQUSA-N 446.364 4.358 0 1 IIAF Cc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4nc(C)cs4)nn(C)c3n2)cc1 117513513 IUICMZGKDMRYTR-INIZCTEOSA-N 435.553 4.273 0 1 IIAF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](CCO)[C@H]3O 118919918 GQWCZRNYIAVDMO-ZWECCWDJSA-N 436.633 4.086 0 1 IIAF Cn1cc(-c2cc(OCCCCCO)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144839097 ZYMDWMCWOLHZIL-JOCHJYFZSA-N 432.442 4.407 0 1 IIAF CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([C@H]2C[C@@H]2N)cc1 149375142 WHQIXYSISIAXMR-DSITVLBTSA-N 443.547 4.002 0 1 IIAF CN(C)C(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O 149624509 FGIJNKWYCNDHQT-UHFFFAOYSA-N 430.501 4.043 0 1 IIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3Cc3c(O)n(C(C)(C)C)c(=O)n32)c(OC)c1 169693653 QWKOMLLJXATSJE-QFIPXVFZSA-N 433.508 4.151 0 1 IIAF O=C(COC(=O)c1ccc(-n2c(O)c3c(c2O)CC=CC3)cc1)c1ccc2c(c1)CCCC2 169718864 NRXNZYMGTHIJPX-UHFFFAOYSA-N 443.499 4.462 0 1 IIAF CCCOc1ccccc1-c1noc([C@@H]2CCN2C(=O)c2cc(C)ccc2-n2nccn2)n1 218068542 CBTIPQKHBXAFSX-FQEVSTJZSA-N 444.495 4.002 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@@H]3CSCN3C(=O)OC(C)(C)C)nc2c1 587041025 TZOGAWORXBERJD-LBPRGKRZSA-N 442.335 4.095 0 1 IIAF CCC[C@]1(/C(=C/N(C)C)C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338351 PQJCJAHIZKREGA-LRABQAQRSA-N 441.499 4.438 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCS(=O)(=O)c1ccc(Cl)c(Cl)c1)O2 587410659 VCOCETTYELEJKX-LJQANCHMSA-N 428.337 4.472 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CC(c1ncc3c(Cl)nccn13)C2 587551795 JTFNPNVTUNVOIW-JPXPCZGSSA-N 433.851 4.366 0 1 IIAF COc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F 587554408 DEGCICYZSJDGCP-QPPBQGQZSA-N 438.407 4.262 0 1 IIAF O=C(O)c1csc([C@H]2CC[C@H]3[C@H](C[C@@H](O)[C@@H]3COc3ccccc3C(F)(F)F)O2)n1 653887153 VVAXTUUEHVSMFA-RSBSDTRBSA-N 443.443 4.156 0 1 IIAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1OCc1cccc(F)c1 962906487 YGMFIDHZDFUEHT-REWPJTCUSA-N 425.431 4.241 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](c2c(O)[nH]c3cc(Cl)ccc23)c2scnc2C[C@@H]1C(=O)O 963152376 UTGKQYWRMQPATL-HIFRSBDPSA-N 449.916 4.319 0 1 IIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2nc3ccccc3[nH]2)N1C(=O)c1ccccc1 963450668 VIUSDQBJGLDCJD-JTHBVZDNSA-N 436.471 4.285 0 1 IIAF COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c[nH]c4cccc(F)c14)[C@@H]23 1857632106 NFPPECMULNRBGG-NUEVYEGOSA-N 427.564 4.325 0 1 IIAF CC=C(C)c1cc(OC)c(C)c2c1Oc1c(CO)c(O)cc(C(C)=CC(=O)O)c1C(=O)O2 2356460242 NTOXIMPFEPXTTB-UHFFFAOYSA-N 440.448 4.438 0 1 IIAF CC(C)(C)c1ccc(OCC(=O)Nc2cnn(C(C)(C)C(=O)NCc3ccccc3)c2)cc1 205222886 SVDLCRRJLAJELI-UHFFFAOYSA-N 448.567 4.250 0 3 IIAF O=C1CCC[C@H]2C[C@H](NCc3cccc(I)c3)CC[C@]23CCCN13 205705832 VZHGCSSGKYSCKV-ILZDJORESA-N 438.353 4.095 0 3 IIAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCCN1CCCC1 4310411 BYUKAKPSSSFZEO-RPWUZVMVSA-N 445.604 4.320 0 1 IIAF COc1ccccc1CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1ccco1)[C@@H]2OC 11996470 QAJXFFAGDZYEQG-RPBOFIJWSA-N 446.547 4.322 0 1 IIAF CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1cccc(OC)c1 27704348 WCLONOKYROXQCI-HXUWFJFHSA-N 435.565 4.259 0 1 IIAF COc1ccc(-c2nc(C(=O)N3CCCCC3)c(CN)o2)c2ccc(C(F)(F)F)nc12 28950235 VFEVCNQWKFVUES-UHFFFAOYSA-N 434.418 4.002 0 1 IIAF O=C1c2ccccc2C[C@]12[C@@H](c1cccs1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccccc21 66058902 UBVRCPLVNOSPSS-GAGAFAOGSA-N 444.581 4.493 0 1 IIAF O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1 72176924 UWXURRBHCOOYBZ-HSZRJFAPSA-N 440.503 4.034 0 1 IIAF O[C@@H](CNC[C@]12CC[C@H](C1)NC2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72180541 GDWQUBHISBTRGK-PSZVPEGOSA-N 433.396 4.038 0 1 IIAF OCCc1cn(C[C@H](OCc2ccc(F)cc2F)c2ccc(Cl)cc2Cl)nn1 95575548 DEQGEJXXRWAVTI-IBGZPJMESA-N 428.266 4.356 0 1 IIAF CCCNc1nc(NCCC)nc(Nc2ccc([C@@]3(C)NC(=O)c4ccccc4N3)cc2)n1 96909690 RWOUNBJBMNELOY-XMMPIXPASA-N 446.559 4.287 0 1 IIAF COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1[C@@H]2CC[C@@H]1CC(O)(c1ccc(Cl)cc1)C2 101415132 MTXWKGLTAQEMIN-SCIUHPPWSA-N 425.956 4.285 0 1 IIAF O=C(c1ccccc1Br)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1 116824848 ICKDQEFMYRCLNL-HDICACEKSA-N 449.352 4.115 0 1 IIAF CC1(C)[C@H]2CC[C@@H](CN3[C@H]4CC[C@@H]3C[C@H](n3c(=O)c(C(=O)O)nc5ccccc53)C4)[C@@H]1C2 143909456 XWDRPJLIASHOOA-KYRVCDIISA-N 435.568 4.335 0 1 IIAF CN1Cc2ccc(NC(=O)N[C@@H]3CCOc4cc(OC(F)(F)F)ccc43)cc2NC1=O 144351891 HSVIFGARLKQUOK-OAHLLOKOSA-N 436.390 4.208 0 1 IIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(F)cn4)ccn23)c1 146941576 YJJRHHPECPTSAX-UHFFFAOYSA-N 430.365 4.281 0 1 IIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(C(F)(F)F)cc1F 221671141 NXXCBQQBPMJPJP-IGJMFERPSA-N 448.804 4.167 0 1 IIAF CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccc(Br)cc2)n1 299820209 CQJZNAPXIXBVQJ-UHFFFAOYSA-N 448.390 4.159 0 1 IIAF COC(=O)[C@]1(c2c(C)[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587903 IRLXBYLTONEHQS-PXDATVDWSA-N 429.428 4.212 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccccn2)N1 587707810 XFOCDAXEOBIADV-QGHHPUGFSA-N 431.227 4.283 0 1 IIAF C[C@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587763006 WMUWLTUPAPUMIA-XXRNEEKGSA-N 441.341 4.121 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587807594 LZCZHRHYEMFANP-SRMJIJMDSA-N 432.333 4.492 0 1 IIAF COc1cc([C@@H]2NCCc3ccc(F)c(C)c32)ccc1Oc1nnnn1-c1ccccc1 962294031 AQHUFYZAVRKKFE-QHCPKHFHSA-N 431.471 4.146 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2c(F)cc(F)cc2Br)N1 962958868 CYTXZQWPSCDZCA-NHYWBVRUSA-N 438.602 4.347 0 1 IIAF CS(=O)(=O)c1ccc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1 963833917 ZAMXVSMHAOHQDH-DEOSSOPVSA-N 432.545 4.386 0 1 IIAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2cc(F)cc(F)c2)nn1 1857633803 CWQZFCYVEOMVKX-UHFFFAOYSA-N 441.385 4.318 0 1 IIAF CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1N(C)C 1857641587 JOHBYXXBYTWFQO-UHFFFAOYSA-N 443.613 4.449 0 1 IIAF COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1 36384311 ZNUXLJMGEHKONS-BLLLJJGKSA-N 428.838 4.394 0 3 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)[C@H]1c1cccc(Cl)c1 95569581 UTBSRMBPBHECBJ-SFHVURJKSA-N 426.321 4.229 0 3 IIAF O=C(NCCc1c[nH]c2ccccc12)OCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1 203462951 AGRAUMDYVQPHAL-UHFFFAOYSA-N 443.429 4.295 0 3 IIAF Cc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1C 2928098 BAHVBQXFJXEWIU-UHFFFAOYSA-N 449.370 4.166 0 1 IIAF CCN(CC)CCNC(=O)c1cc(Cl)ccc1NC(=O)COc1ccc(Cl)cc1 26015820 ADJSOQFLJHQLFQ-UHFFFAOYSA-N 438.355 4.083 0 1 IIAF COc1ccc(COC[C@@H](Cn2ccnc2)OCc2ccc(C(=O)OC(C)C)cc2)cc1 29333658 RALRKFAWSGCMRN-XMMPIXPASA-N 438.524 4.259 0 1 IIAF CCCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 29336463 ZLCHACBECUMKAL-NVSKSXHLSA-N 429.564 4.190 0 1 IIAF CC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCc1c[nH]c2ccccc12 29568969 FHDWPVYJLZZWDV-DEOSSOPVSA-N 446.551 4.301 0 1 IIAF O=C1Nc2cccnc2N(C(=O)CSC[C@H]2CCCN3CCCC[C@H]23)c2ccccc21 36289058 RHVNICICUIGDJK-YLJYHZDGSA-N 436.581 4.310 0 1 IIAF NC(=O)c1ccc2[nH]c(-c3ccc(O[C@H]4CCCN(Cc5ccccc5)C4)cc3)nc2c1 38216366 HXLLSHXMSSCPHS-QFIPXVFZSA-N 426.520 4.372 0 1 IIAF CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C1CC1)[C@@H]2c1ccc(Cl)cc1)C(=O)OC 58602775 RRMBVPYTHPGHKL-ORYQWCPZSA-N 448.007 4.239 0 1 IIAF Cc1ccc(-c2c(CC(=O)Nc3cccc(C(N)=O)c3)c(C)nc(CC(C)C)c2CN)cc1 66156814 GODGBHOSLBBTQI-UHFFFAOYSA-N 444.579 4.303 0 1 IIAF COc1cc(/C=C/c2nc3cc(Br)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1 66252803 HHYUQSPZQKWQSF-XBXARRHUSA-N 437.297 4.359 0 1 IIAF O=C(CN(C(=O)c1ccc(N2CCCC2)nc1)C1CCCCC1)Nc1cc(F)cc(F)c1 72127973 XIJHHCFXYWFGFS-UHFFFAOYSA-N 442.510 4.374 0 1 IIAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCC3CCCCC3)c2cc1OC 82119671 OJWLTAVTFDMCJL-UHFFFAOYSA-N 441.576 4.064 0 1 IIAF COc1cc(-c2nc3c(NCc4ccccc4C)ncnc3n2C[C@@H]2CCCO2)ccc1O 82180128 XCNMJWBFBKHWCW-IBGZPJMESA-N 445.523 4.307 0 1 IIAF Cc1ccc(Oc2cccc(CN3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)c2)cc1Cl 95571791 RQVBEYJGUUARAF-IBGZPJMESA-N 439.943 4.436 0 1 IIAF CNc1nc2ccc3nc(NC(=O)c4cc(OC)c(OC)c(OC)c4)sc3c2s1 96929308 RSZJCFNDMFFXBQ-UHFFFAOYSA-N 430.511 4.226 0 1 IIAF Cc1ccc(COc2ccn(-c3ccc4c5c(n(C)c4c3)CCN3CCC[C@@H]53)c(=O)c2)cn1 113109338 XGYFUMNQUJJIGM-DEOSSOPVSA-N 440.547 4.305 0 1 IIAF O=C(NCc1ccc(F)cc1)N1CCN2C(=O)c3ccccc3[C@]12c1ccc(Cl)cc1 115651497 ZVXCSBYUBBRIDW-DEOSSOPVSA-N 435.886 4.361 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cnc(OC[C@@H]4CC4(F)F)cc3C)C2)cc1 169709229 JLDTVBDAHLEODL-NBHGPNQESA-N 445.510 4.279 0 1 IIAF CCCCCCC(=O)[C@H]1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195282320 FCHDEYAUSQPNNT-LWEFZNQBSA-N 437.580 4.176 0 1 IIAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccccc1)C3 200576212 VYKMMBSVMPSIDP-LJQANCHMSA-N 431.561 4.162 0 1 IIAF O=C(NCCN1CCC(O)(Cc2ccccc2)CC1)Nc1cc(Cl)nc2ccsc12 220129919 QKASPQDECFHANB-UHFFFAOYSA-N 444.988 4.141 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cc12 587037255 GSKGMQITHLVHFE-QMMMGPOBSA-N 425.411 4.468 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)c(C)nc2[nH]1 587112027 GETOQMMYUGGXIS-QGZVFWFLSA-N 441.251 4.447 0 1 IIAF CSc1nsc(SC)c1C(=O)c1c(CO)oc2cc(Br)cnc12 587275498 AYNATRAZCFVOIN-UHFFFAOYSA-N 431.358 4.214 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnc3ccc(Br)cc3c1C(=O)O)O2 587372113 NZJRAYZHLMRMNN-NRFANRHFSA-N 441.281 4.467 0 1 IIAF C[C@@]1(CC(=O)NC2C3CC4CC(C3)CC2C4)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579516 ONTTUFOMCYCBQF-AJUTZNQQSA-N 447.531 4.444 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596074 QUPNAVRIERUWCF-KXVRFCDWSA-N 437.492 4.368 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(I)c[nH]2)N1 587733697 PJWFPZACVJRSFU-NXSYQRQQSA-N 435.078 4.145 0 1 IIAF CC(=O)Nc1ccc([C@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587743575 XEDPQVAKKTUEHS-OSYNSKSGSA-N 446.364 4.400 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OC(=O)c3ccnn3C)c2)N1 587761721 VCOFSNVIRTZBSG-ODXCJYRJSA-N 444.304 4.165 0 1 IIAF CCOC(=O)C[C@]1(c2n[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587791468 FUJWASQCKIEWHI-QKVFXAPYSA-N 446.320 4.196 0 1 IIAF CC(=O)[C@H](c1ccccc1C(=O)O)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587828046 QZOUEFWVGZBDPH-NREMSKCFSA-N 434.305 4.409 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CNC(=O)c1cccc(F)c1 587855649 OJZQSVCWLNXFPL-UHFFFAOYSA-N 436.270 4.465 0 1 IIAF CCN(c1ccc(-c2csc(CCCNC(=O)OC(C)(C)C)n2)cc1)S(C)(=O)=O 587922929 IGBDCBHYTFFYKY-UHFFFAOYSA-N 439.603 4.053 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](C)[C@@H](O)c3ccc(OC)cc3)nc2c1 587934308 BYLCEYKASYBMNP-ADLMAVQZSA-N 433.302 4.348 0 1 IIAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc(C(F)(F)F)c1 962633131 JJRDFQMDCXOMCX-BBRMVZONSA-N 435.320 4.301 0 1 IIAF CC(C)(C)OC(=O)NC1([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)CCCC1 962975088 XPEQASIJMLCPPK-XJKSGUPXSA-N 430.879 4.096 0 1 IIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccnc(Cl)c2)N1C(=O)c1ccccc1 963421033 XXEAMEUNUJUHCR-UGKGYDQZSA-N 431.879 4.457 0 1 IIAF C[C@H]1CN(CCC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1 1772593193 QGQKKJOSTCJRNL-FQEVSTJZSA-N 433.600 4.151 0 1 IIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C3(O)CCOCC3)cc21 1857600791 VTWLCBREAXRKRB-UHFFFAOYSA-N 428.532 4.338 0 1 IIAF CC(C)c1ccccc1OC[C@H](C)N1CCC(NS(=O)(=O)c2cccc(F)c2)CC1 1857753204 OKAFOYKPULJLPN-SFHVURJKSA-N 434.577 4.159 0 1 IIAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCN(C(=O)CCCc3ccccc3)C2)on1 61897208 DTOAAWKDSZGBME-OAQYLSRUSA-N 449.526 4.473 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@@H](C)CN(C)C 4152321 YNNXQWCFMNKLLE-SQOVJYTMSA-N 445.563 4.397 0 1 IIAF Cc1nn(-c2ccccc2)c2c1[C@]1(C(=O)N(C)c3ccccc31)N(c1ccccc1)C(=O)N2 13124450 FXWIOBXRADACAE-AREMUKBSSA-N 435.487 4.453 0 1 IIAF CN(C(=O)C1CCCC1)c1ccc(-c2c(N)nc(N)nc2COCc2ccccc2)cc1 14970709 VRFGCTMNTASNRG-UHFFFAOYSA-N 431.540 4.178 0 1 IIAF CC(=O)c1cc(Br)c(Cl)cc1NCC(=O)Nc1ccccc1C(=O)O 28642746 OOVKBDJVQOHBAS-UHFFFAOYSA-N 425.666 4.054 0 1 IIAF CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44430863 GAVMUEBNINHFDC-WADCUEKASA-N 436.677 4.381 0 1 IIAF O=C(NC(=O)c1ccccc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl 45299592 RQBPWGGAZDEJNE-UHFFFAOYSA-N 441.846 4.185 0 1 IIAF Cc1ncsc1C(=O)N1CCN([C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 72141445 SPSZXPUYOKQWPU-LJQANCHMSA-N 430.936 4.186 0 1 IIAF O=C1CCCN1CCCn1c(-c2ccccc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185371 HZVJOQQEMCWXBJ-UHFFFAOYSA-N 444.514 4.257 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2ccoc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187144 UTMIEYSOXMXASK-HXUWFJFHSA-N 434.519 4.364 0 1 IIAF CN(Cc1ccccc1C(=O)NCC1CCCCC1)Cc1ccc2c(c1C(=O)O)OCO2 95920596 STKSSLWZOAVRQS-UHFFFAOYSA-N 438.524 4.056 0 1 IIAF in-vitro CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(CC)CC[C@@](C)(O)CC4)nc3cc2Cl)CC1 100423323 IVXREHUZWIXJIB-ZRZAMGCNSA-N 432.996 4.262 0 1 IIAF CC(C)c1ccc(-n2cc(CN3C(=O)S/C(=C\c4ccc5c(c4)OCO5)C3=O)nn2)cc1 103279648 IIEUZWBICNSRGV-FBHDLOMBSA-N 448.504 4.356 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCC(N)CC4)CC3)cc12 114712808 BYXDQJDRZRFHOB-KDURUIRLSA-N 443.661 4.376 0 1 IIAF O=C(Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12)N1CCCCC1 118236340 ZTUMJOIBOSSLKA-GOSISDBHSA-N 426.471 4.367 0 1 IIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)[C@@H](O)CNC5)nc32)CC1 144477057 MPFWQMHHDIWYNG-NBQZKYEYSA-N 429.528 4.006 0 1 IIAF O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 167026349 YVEQRZGKPOXCBP-VWLOTQADSA-N 440.547 4.239 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1Cc1c2n[nH]c1C(=O)NCCc1cccnc1 253638304 JWDOKNDGPMTOKG-DVKKKUILSA-N 442.563 4.053 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(F)c(F)c2[nH]1 586936892 OCIZMFKGCRGLBW-HNNXBMFYSA-N 425.526 4.231 0 1 IIAF O=[S@@](CCCc1nc2c(Br)ccnc2[nH]1)c1ccc(Br)cc1 586958541 GDFMKOODJGUHKP-QFIPXVFZSA-N 443.164 4.223 0 1 IIAF Nc1ccnc2[nH]c(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc12 586965868 SXFHEWLJZGQISF-UHFFFAOYSA-N 437.916 4.386 0 1 IIAF Clc1ccc(OCc2nc3ccc(CN4CCOCC4)cc3[nH]2)c(Br)c1 586977583 YQFKOMXUSUEJTK-UHFFFAOYSA-N 436.737 4.390 0 1 IIAF FC(F)(F)c1ncc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)nc-2[nH]1 586984716 IHASVTQBBGTYDN-CYBMUJFWSA-N 426.240 4.271 0 1 IIAF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)c(Cl)cc12 587078667 YWFMAPGUDXAYTD-MRVPVSSYSA-N 434.283 4.223 0 1 IIAF Cc1nn(CCS(C)(=O)=O)c(C)c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587102424 QJCPZOFAKQNLEM-UHFFFAOYSA-N 445.544 4.280 0 1 IIAF CC[C@@H](c1nc2ccc(Br)cc2[nH]1)n1cc(I)c(C)n1 587185747 NQYGDTDYJFVSRI-ZDUSSCGKSA-N 445.102 4.434 0 1 IIAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@H]1COCCN1C(=O)OC(C)(C)C 587624123 XVKUNCBUVXUSQS-CQSZACIVSA-N 435.322 4.424 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCOc2ccccc2C(N)=O)N1 587750596 UUASRPLZIRXEDB-LRTDBIEQSA-N 435.337 4.296 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OC(=O)c3ccnn3C)cc2)N1 587760923 QZLOSRAXKCBIKN-FKIZINRSSA-N 444.304 4.165 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Cl)cc2S(C)(=O)=O)N1 587849411 LDCVZMORHCKYEJ-HUTHGQBESA-N 432.742 4.269 0 1 IIAF COc1cc2c(cc1OC)CN(CCn1cc(COc3ccc4ccccc4c3)nn1)CC2 653721906 DIOOAQCBGDWDAS-UHFFFAOYSA-N 444.535 4.086 0 1 IIAF CON/C=C(/C(=O)Nc1ccc(Cl)cc1Cl)[C@]1(C)NCCc2ccc(F)c(C)c21 962088392 FWGLSLSOVVTQQJ-RITIIEIYSA-N 438.330 4.475 0 1 IIAF COc1cc2c(cc1OC1CCCC1)C[C@@H](C(=O)Nc1nncs1)N=C2c1ccccc1 1857569573 OSBQNJOYKPFFDZ-IBGZPJMESA-N 448.548 4.269 0 1 IIAF CC(C)CC[C@@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356378452 KPXZHYLGRFOLAD-YGOWMERSSA-N 434.661 4.301 0 1 IIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@H](CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@@H]3C[C@H]3O[C@H]1[C@H](O)[C@]32CO 2356453599 DBRQHSVUABSBPC-PNFBLFMZSA-N 444.656 4.319 0 1 IIAF CC(C)[C@H](O)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356524906 GAVMUEBNINHFDC-UPUKFJQTSA-N 436.677 4.381 0 1 IIAF CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4[C@H](OC(C)=O)CCC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]2(C)C1 2356527190 YHEDLQVUZPGLFG-LGUSKIESSA-N 434.573 4.434 0 1 IIAF CCC(C)(C)NC(=O)[C@@H](c1sccc1C)N(Cc1ccco1)C(=O)c1csnn1 12874514 OKPGWYHAXVTIGW-MRXNPFEDSA-N 432.571 4.190 0 3 IIAF O=C(Nc1ccn(CCCNCc2cccc3ccccc23)c(=O)n1)OCc1ccccc1 61922403 VLQXMDXJYOSLIH-UHFFFAOYSA-N 442.519 4.325 0 3 IIAF COc1ccc(CNC(=O)Nc2ccc3c(c2)c(=O)n(C)n3Cc2cc(C)cc(C)c2)cc1 61925675 ZRUJTELSZOVALC-UHFFFAOYSA-N 444.535 4.335 0 3 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)cc1 4043281 QJUZPTGCYIUBEW-FYYLOGMGSA-N 437.540 4.404 0 1 IIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cc(-n3cccn3)ccn2)CC1 13782298 FGFQYKZDQPBWSH-UHFFFAOYSA-N 444.366 4.216 0 1 IIAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCCc1cccnc1 28525552 JWDOKNDGPMTOKG-VSJOZVSVSA-N 442.563 4.053 0 1 IIAF CCC(=O)N[C@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21 29038731 BNPYZAAZLNWAPS-QFIPXVFZSA-N 434.609 4.175 0 1 IIAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 34801030 MFXLHBQIIUCFFZ-GOSISDBHSA-N 439.506 4.193 0 1 IIAF O=S(=O)(NC[C@H](c1ccccc1)N1CCCCCC1)c1ccccc1OC(F)(F)F 58519628 HTUBSQKLDNWSEN-GOSISDBHSA-N 442.503 4.481 0 1 IIAF Cc1cc2c(cc1OCCCCN1CCN(c3cccc4ccccc34)CC1)C(=O)NC2 64548343 VPAUPKOMHDFAMG-UHFFFAOYSA-N 429.564 4.373 0 1 IIAF O=C(C1CCCCC1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82222874 GEKAYPZYODNZMH-UHFFFAOYSA-N 436.478 4.019 0 1 IIAF COc1ccc(-c2nc(C)oc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC 103291367 YQLUJUWNQPHJME-UHFFFAOYSA-N 441.915 4.283 0 1 IIAF CC1(C)Oc2ccc(-c3cccc(OCC(F)(F)F)c3)cc2[C@@]2(COC(N)=N2)C12COC2 149412644 UTEFABOYSUEMPY-QFIPXVFZSA-N 448.441 4.023 0 1 IIAF Cc1nc2c(c(-c3[nH]ncc3F)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 219452023 GFRAMLAUMXWEGU-UHFFFAOYSA-N 439.800 4.185 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CC[C@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C 473233325 UNYXRNUZCSNQSF-RQBNJVACSA-N 428.573 4.233 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1 587047860 AYFFVGBBWAZEIV-GEPASTNRSA-N 440.891 4.331 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3ccc(C(F)(F)F)cc3C(=O)O)nc2c1 587109510 WTAIGSQLJFPXAL-UHFFFAOYSA-N 443.175 4.496 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc2c1 587119163 ZNVVANBDWJVHJI-UHFFFAOYSA-N 443.223 4.253 0 1 IIAF Cc1ccc([C@@]2(C[C@@H](C(=O)O)n3cncn3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587516853 FMXHNEDQLZYXIV-SQJMNOBHSA-N 431.492 4.042 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587746202 YVUFCGPXVXDUKP-ZMZPIMSZSA-N 436.325 4.376 0 1 IIAF O=C(Nc1nnc(COC2CCCC2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1 653798491 ZJQFOGMPALXKJA-RHNCMZPLSA-N 445.541 4.272 0 1 IIAF COCCCN1CCc2ccc(OC)cc2[C@@]1(c1cccnc1)c1c(N)sc2c1CCC2 961322695 KUOBZODPKCRNCN-SANMLTNESA-N 449.620 4.409 0 1 IIAF N=C1N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3CC3)cc12 1857764888 FCMQETKKLCRLFP-QHCPKHFHSA-N 447.882 4.164 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356308484 WTUINAJLGQLDHV-SREGPFJUSA-N 442.644 4.042 0 1 IIAF CC(=O)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1[C@@H]1COC(C)(C)[C@H]1OC(C)=O 2356687100 DGCFXQUMVMDPKH-UUOWRZLLSA-N 436.460 4.209 0 1 IIAF CC(=O)O[C@@H]1O[C@@]2(OC(C)=O)OC(=O)C[C@H]1[C@@H]2[C@]1(C)CCC2=C(CCCC2(C)C)[C@H]1C 2356795904 MPSUBFHHOAFICE-BSTYWEQASA-N 434.529 4.245 0 1 IIAF COc1cc(OC)c2ccc(=O)oc2c1[C@@H](CCN1CCCC1)c1ccc2c(c1)OCO2 13661165 VWXRULOKHPLOIR-KRWDZBQOSA-N 437.492 4.157 0 3 IIAF COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3cccc(Cl)c3)nc21 4238231 UEWUKOWSIXWLEJ-UHFFFAOYSA-N 444.825 4.224 0 1 IIAF C[C@](O)(CSc1ccc(F)cc1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 13609018 XBXCOXOADPVALC-IBGZPJMESA-N 441.402 4.433 0 1 IIAF CC(=O)N1CCC2(CC1)N[C@@H](c1nc(-c3ccccc3)c[nH]1)Cc1c2[nH]c2ccccc12 13863919 FDZYHAWONRWZSX-JOCHJYFZSA-N 425.536 4.283 0 1 IIAF O=C(CSc1ncccc1C(=O)NCc1cccnc1)Nc1cccc(C(F)(F)F)c1 20664296 VBTMOKDWRYVVPT-UHFFFAOYSA-N 446.454 4.156 0 1 IIAF CCOc1cc2c(cc1OC(C)=O)CC(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12 26490708 HGZOAMZNFYSFAH-VQKOSZOPSA-N 428.525 4.368 0 1 IIAF Cc1ccc(-c2ncc(C(=O)N[C@@H](C(N)=O)c3ccccc3)nc2-c2ccc(C)cc2)cc1 28900422 BJNXBPDMKWOHSJ-RUZDIDTESA-N 436.515 4.384 0 1 IIAF CC1CCN(C(=O)c2ccc(CS(=O)(=O)c3c(Cl)cccc3Cl)cn2)CC1 29050017 BGXGVOOXORRUML-UHFFFAOYSA-N 427.353 4.234 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 36188599 TWNQTEKQRQGYTH-KKKZHBGKSA-N 445.648 4.479 0 1 IIAF COc1cc2nc(N3CCN(C(C)C)CC3)nc(NC3CCCCCC3)c2cc1OC 40845831 JQYVHNNWBJLLSC-UHFFFAOYSA-N 427.593 4.312 0 1 IIAF COc1cc2c3c(c1OC(=O)c1ccccc1)-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4 72177152 SSAQSEPWOSLHAY-IBGZPJMESA-N 429.472 4.395 0 1 IIAF CCOc1cc(C)c2cc1C(=O)NCCCOc1cccc(c1)Sc1cc-2nc(N)n1 73219079 KQLVKINWYAUYRA-UHFFFAOYSA-N 436.537 4.096 0 1 IIAF CCN(C)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1cccc(C)c1 82160093 IDIGFITVJWHEMP-UHFFFAOYSA-N 448.567 4.240 0 1 IIAF Cc1ccccc1-c1nc(N2CCC[C@H](C(N)=O)C2)ncc1-c1nc2ccccc2s1 82177442 RXDJVSCPBQAWKS-INIZCTEOSA-N 429.549 4.430 0 1 IIAF COc1ccc(-c2csc(N3CCC[C@@H]3C(=O)NCCc3ccccc3F)n2)cc1 82195680 UMGNANSSRIRBNL-OAQYLSRUSA-N 425.529 4.286 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@H](c3ccccc3F)C2)cc1 95560487 IKPRHLCEJHFKOO-XUZZJYLKSA-N 432.451 4.352 0 1 IIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC4CCNCC4)cc3)oc2c1 139568708 MEWNVQOCFRNJFO-KRWDZBQOSA-N 432.524 4.123 0 1 IIAF CC1(C)CCC(N(C[C@H](O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CC1 148581973 GVBIDQYYPIJJNV-LJQANCHMSA-N 428.598 4.386 0 1 IIAF COc1nccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 169704649 IZKIYVVWYQPCIH-UHFFFAOYSA-N 442.401 4.151 0 1 IIAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 210677941 BOKVYEOYYVYULI-UHFFFAOYSA-N 434.584 4.303 0 1 IIAF CCN(C)c1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 299875897 DRROAMXDQYDGDM-BXIUTXANSA-N 437.544 4.308 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@H](C)CN(C)C 299883551 RNGHQODBKOAGHU-JEWAVWJGSA-N 447.938 4.036 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(C(=O)O)cc3[nH]1)C(=O)OC2 586915759 RKPJIUYMALNCLC-QCDXTXTGSA-N 436.464 4.076 0 1 IIAF O=C1C[C@H](Cc2nc3cc(Br)ncc3[nH]2)c2c(Br)cccc2O1 587004325 SXAGAQYRWZDIHU-QMMMGPOBSA-N 437.091 4.118 0 1 IIAF COC(=O)COc1ccccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347663 MAMSPIFHAIVGCS-UKILVPOCSA-N 436.435 4.357 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C(Oc4ccccc4F)=COc4cc(O)ccc41)[C@@H](C2)C3=O 587428473 ZOHYKDYUQAKBRN-GKVSMKOHSA-N 432.403 4.496 0 1 IIAF COC(=O)/C=C/COc1ccc2ccccc2c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444297 SOMLYPUWAFPBPS-SGAWUZFRSA-N 430.456 4.445 0 1 IIAF CCOC(=O)c1c(NC(=O)C[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)sc(C)c1C 587454154 WLQBDJXQUHEYGA-CMJOXMDJSA-N 443.521 4.085 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)(c2ccc(Br)cc2)N1 587679520 MHKOWFNAWODHIM-QGHHPUGFSA-N 429.127 4.121 0 1 IIAF COc1ccc(-n2nnc(C(=O)Nc3ccc(Oc4cc[nH]c5nccc4-5)cc3)c2C)cc1 653722017 JERXGCMGNSLRPZ-UHFFFAOYSA-N 440.463 4.457 0 1 IIAF Cn1cccc1CN1CCc2sccc2[C@@H]1c1ccccc1OCC(=O)NCC1CC1 962402013 YLHLYGHEOPUIOE-VWLOTQADSA-N 435.593 4.139 0 1 IIAF O=C(NCc1ccncc1)c1cc([C@@]2(C3CC3)c3ccc(F)cc3C[C@H]3CCCN32)c[nH]1 963103280 KXWBFHGLICARDG-GJZUVCINSA-N 430.527 4.153 0 1 IIAF C=CN1CCCC[C@H]([C@]2(c3cccnc3)c3cccc(Br)c3CCN2C)C1=O 963281298 RCIPXPUTBDSIDH-REWPJTCUSA-N 440.385 4.348 0 1 IIAF COc1cc(CCc2cc(NS(=O)(=O)c3ccccn3)c3ncccc3c2)cc(OC)c1 1857577449 VUWWMSNXOFYCMV-UHFFFAOYSA-N 449.532 4.233 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@@H]2CC[C@@H]3C[C@@H]4CCC5(CCCC5)[C@@H]4N[C@@H]3[C@@H]2[C@@]2(O)C[N@]12 2356632112 VYRBETHWZGNGRN-IGWAXRLESA-N 434.624 4.332 0 1 IIAF CC(=CCc1c(O)ccc([C@@H]2COc3cc(O)cc(O)c3C2=O)c1O)CCCC(C)(C)O 2356775373 MFAXFSSSKGTNQR-SFHVURJKSA-N 442.508 4.298 0 1 IIAF CCCCNC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCCC 12477616 UKODTCQNIMJEOP-UHFFFAOYSA-N 425.501 4.305 0 3 IIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)[C@@H](C)CC)c1 4208372 SEZZHHVZGNEHIV-PYVTWUMVSA-N 444.959 4.354 0 1 IIAF COCCOc1cc(C)c2c(c1C)[C@H](O)[C@H]([C@H](C)C(=O)N(C)Cc1ccccc1)CC2 5396153 YAGJAVKWRWRDGZ-KDSXSNECSA-N 425.569 4.219 0 1 IIAF biogenic CN(CCCOc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O 13560157 OKRVZIFVSGDYMZ-UHFFFAOYSA-N 427.372 4.404 0 1 IIAF CC1(C)C=Cc2cc(-c3coc4cc5c(c(O)c4c3=O)C[C@H](O)C(C)(C)O5)c(O)cc2O1 14825192 PMEVOTIFTLKYSQ-FQEVSTJZSA-N 436.460 4.130 0 1 IIAF biogenic COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@@H]1OC[C@H](C2)[C@H]1C 15274120 KSDHHXPUZXRDOU-TUXXCZFBSA-N 430.497 4.285 0 1 IIAF CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2c[nH]cn2)cc1 26269051 JFQKMNMVYDRZMH-UHFFFAOYSA-N 431.533 4.161 0 1 IIAF C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2 29128336 OBJXJRIGGFJBSZ-HSZRJFAPSA-N 441.503 4.191 0 1 IIAF CCN(C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12)c1cc(Cl)ccc1OC 34858247 REBCZHYKFDKOGA-UHFFFAOYSA-N 444.915 4.367 0 1 IIAF CN(C)c1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12 38480207 PNTMGLLXKMAHJM-IBGZPJMESA-N 426.524 4.121 0 1 IIAF C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Cc2ccccc2)C1 45245395 AWLLLUUZEDOUOR-CTNGQTDRSA-N 440.551 4.097 0 1 IIAF O=C(O)c1cccc(NS(=O)(=O)c2cccc(-c3cnn(Cc4ccccc4)c3)c2)c1 45317940 QUDXDLFCRIUESD-UHFFFAOYSA-N 433.489 4.097 0 1 IIAF CCCCC1(CCCC)O[C@H]2C=C(CO)[C@]3(O)[C@@H]4OC(C)(C)O[C@@]45CCC[C@@H]4[C@@H]1[C@@H]2[C@@]453 64527501 QJAUJDHKFVCGFR-YKOPHMSHSA-N 432.601 4.104 0 1 IIAF O=C(N[C@H](Cc1ccccc1)C(=O)NCC1CCCCC1)c1coc(-c2cccs2)n1 82075397 ALBVYAHWYXNXHK-LJQANCHMSA-N 437.565 4.441 0 1 IIAF O=C(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl 95894656 SIBKUGQEZAGQEJ-YTFSRNRJSA-N 447.922 4.361 0 1 IIAF Cc1nc([C@@](C)(NC(=O)c2cc(OCC(F)(F)F)c(C3(F)CCC3)cn2)C2CC2)no1 146257428 SDJCKOQUBVCDGN-SFHVURJKSA-N 442.413 4.118 0 1 IIAF O=C(C[C@@H]1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21)NCc1cccc(F)c1 169331602 YCASZMQQNSTXQF-LJQANCHMSA-N 445.416 4.304 0 1 IIAF Cc1cc(-c2n[nH]c3ccc(C(=O)NN4CCC[C@H](Oc5ccccc5F)C4)cc23)ccn1 203737499 APDTWMCQOIVEAE-IBGZPJMESA-N 445.498 4.261 0 1 IIAF CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1cccc([N+](=O)[O-])c1)CC(F)(F)CC3 206137902 YFPHZYCWNBFAPL-KRWDZBQOSA-N 444.438 4.091 0 1 IIAF COC1=CC(=O)O[C@]2(c3ccccc3)[C@H]1[C@H](c1ccccc1)[C@H]2c1cc(OC)cc(=O)o1 238746323 DBHBMBNEFFRYOE-BKKFENPESA-N 430.456 4.128 0 1 IIAF Oc1c(-c2nc3c(I)cnc(Cl)c3[nH]2)ccc2c1CCCC2 586898031 KODVAYWGQJDJEQ-UHFFFAOYSA-N 425.657 4.467 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(Br)cc3F)[nH]c2c1 587142921 RBCWHHCWRVBOQS-UHFFFAOYSA-N 426.311 4.210 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)c(F)c(F)c3[nH]2)CCC(=O)CC1 587234381 LMOUPZOFBZXOIO-UHFFFAOYSA-N 444.276 4.467 0 1 IIAF O=C(O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(F)cc2O1 587328431 AJQOROZFTSWELP-ZJSXRUAMSA-N 436.366 4.286 0 1 IIAF COC(=O)[C@@H]1Cc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2C[C@H]1C(=O)OC 587362680 MIOVLQXMFVQAIZ-QZTJIDSGSA-N 445.471 4.334 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CNC(=O)OC(C)(C)C)(Cc1ccncc1)CC2=O 587470977 PTFFFSUIMBNFFL-DEOSSOPVSA-N 426.513 4.211 0 1 IIAF Cn1nccc1C[C@H](CNC(=O)OC(C)(C)C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587516224 AKVQTBXQQLPEBT-VGSWGCGISA-N 439.556 4.016 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568482 MJGLPZGMSZTLIQ-XUZZJYLKSA-N 440.398 4.481 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(Cc3ccc(F)cc3)nn2)N1 587734563 OBNZTSRATOFUJM-FKIZINRSSA-N 433.300 4.165 0 1 IIAF C[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587746595 HLGMZFFZYVYYEL-TYNCELHUSA-N 443.357 4.426 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(C)(C)N2C(=O)c3ccccc3C2=O)N1 587759221 FFOIXCNCMKRDEA-ZMZPIMSZSA-N 431.305 4.238 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CNC(=O)c1ccccc1C(F)(F)F 587870606 FAVIHHZATWWIPM-UHFFFAOYSA-N 435.377 4.177 0 1 IIAF O=C(/C=C/c1ccc2c(c1)OCO2)NCCCCN=c1c2c([nH]c3ccccc13)CCCC2 653707715 IGKRXQZQFJSDCT-WYMLVPIESA-N 443.547 4.286 0 1 IIAF Cc1ccnc([C@@]2(c3cccc(F)c3)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962638410 TYEDOPWMZYFTMA-HTAPYJJXSA-N 446.400 4.319 0 1 IIAF COc1ccc(Cl)c([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1F 963152452 VIMSRETXBJGKOB-IAQYHMDHSA-N 442.896 4.280 0 1 IIAF CN(CCCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cccnc1 1772577253 HQLCOSUMDOUORU-UHFFFAOYSA-N 446.429 4.113 0 1 IIAF Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@H]5CC[C@@H]4C[C@@H](O)C5)cn3)n2)s1 1772635937 OEASAIXFTZKTEW-MUJYYYPQSA-N 441.582 4.150 0 1 IIAF CN1CCN(c2nc3cc(NS(=O)(=O)c4cccc5ccccc45)ccc3s2)CC1 1911582011 WIAACWYXBLQZJV-UHFFFAOYSA-N 438.578 4.002 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@@H]1[C@@H]2CC[C@]2(C)CC[C@H](OC(C)=O)[C@H]12 2356530534 OJSAVMGAXLXWAY-ZOMNQFHESA-N 434.573 4.434 0 1 IIAF CC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)C=CN1C(=O)[C@@H]2CCCN2C(=O)[C@]1(C)C4 2356711480 ZWBYURXCFGRPSW-DCFHFQCYSA-N 445.563 4.291 0 1 IIAF O=C(C1CCCCC1)N1C[C@@H](O)[C@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(Cl)cc1 61923149 YIJONOMJIJTSEH-YPAWHYETSA-N 428.964 4.265 0 3 IIAF CCCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2103406 TWLZZJQRZQKGOQ-AREMUKBSSA-N 444.535 4.328 0 1 IIAF biogenic CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)c1 4051714 OXIFOWSTVURSQY-NOZRDPDXSA-N 430.504 4.372 0 1 IIAF COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc(OC)c1 13648559 MYJXITMYZFOWIL-CYXNTTPDSA-N 433.548 4.144 0 1 IIAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc(N)n2)cc1 28761030 QICUEFNLRXFCQX-UHFFFAOYSA-N 436.943 4.331 0 1 IIAF O=C1NC(=O)c2ccc(-c3cccnc3)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1 45498236 JNJLUSINXGINSB-UQQQWYQISA-N 438.531 4.458 0 1 IIAF Cc1c(OCCCCN2CCN(c3cccc4ccccc34)CC2)ccc2c1C(=O)NC2 64548452 GWGIUBSVFHLVKW-UHFFFAOYSA-N 429.564 4.373 0 1 IIAF CCOC(=O)/C=C1\CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)c(CC)cc4[C@H]3CC[C@]12C 72142274 ADMKKCPPGQVCLI-JGESOKOASA-N 447.597 4.177 0 1 IIAF CCCC[C@H](Nc1nc(-c2cccc(NC(C)=O)c2)cs1)C(=O)NC[C@@H]1CCCO1 82194645 IBDGSERMPOSHFY-OALUTQOASA-N 430.574 4.034 0 1 IIAF COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2c1 101459053 OSVVTVLREDJKKV-KDURUIRLSA-N 447.535 4.302 0 1 IIAF Cc1nnc(CNC(=O)c2cn(C3CCCC3)c(C)c(-c3cccc(C(F)F)c3)c2=O)o1 149807687 VMLSKAXWDODSHO-UHFFFAOYSA-N 442.466 4.498 0 1 IIAF CNC(=O)c1cc(C(=O)N2CCC(c3ccn4cncc4c3)CC2)c(C)cc1C1CCC1 220779505 INETWADGMCENLP-UHFFFAOYSA-N 430.552 4.290 0 1 IIAF Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cn(C)c(=O)c3[nH]ccc13)C2=O 261172614 UCBSOBAEFNVYID-HXUWFJFHSA-N 433.899 4.110 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@H](C)CN(C)C 299883982 SIEIHEVXROWHPH-JSNMRZPZSA-N 438.956 4.328 0 1 IIAF C1=CN2CCSCCN3C=CC(=NCCOCCN=C1c1ccccc12)c1ccccc13 377846424 PELSSEXGVIGMIP-UHFFFAOYSA-N 444.604 4.396 0 1 IIAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(F)cc(Br)cc3[nH]2)cc1 586940327 ZZIDLTJYFFAASD-SNVBAGLBSA-N 426.311 4.208 0 1 IIAF COc1ccc(OC)c(NC(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1 586988793 QUWCJWOGKKFXBU-UHFFFAOYSA-N 440.455 4.350 0 1 IIAF O=C(Nc1ccc(Cc2nc3c(Cl)ncnc3[nH]2)cc1)c1ccc(Br)o1 587008778 WPFOSOOUUDJKSG-UHFFFAOYSA-N 432.665 4.205 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3cncnc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587054733 IHIBFYQEMMFHIM-INIZCTEOSA-N 430.295 4.225 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2ccc(Br)nc2[nH]1)c1ccc(F)cc1 587170744 HXRJPVCHUHGLGI-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587770701 DOMWDNYHZMWBFE-CXKIWYLESA-N 425.342 4.276 0 1 IIAF O=S1(=O)CCC[C@@]2(c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c2ccccc21 962637055 JVZGTKNRIQLXER-WNCULLNHSA-N 444.600 4.245 0 1 IIAF CC[C@@]1(c2cn[nH]c2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018581 XBNMQXKARZSWJL-HYBUGGRVSA-N 448.910 4.350 0 1 IIAF CC(C)n1cc(C(=O)c2ccnc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnccc21 1772645055 ZYRSWBXJZMTGMD-UHFFFAOYSA-N 433.899 4.473 0 1 IIAF O[C@@H](CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)OCO2 1857629204 SOKLGOGSSNEBBP-DEOSSOPVSA-N 430.548 4.246 0 1 IIAF Cn1ccc2c(Cc3ccc(-c4cscn4)cc3)cc(C(=O)NC3CCOCC3)nc21 1857651189 LTLWZPFSVZJIOE-UHFFFAOYSA-N 432.549 4.196 0 1 IIAF O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1OC(=O)C(Cl)(Cl)Cl 2006836 RXHIJLYQGHHNSU-HNNXBMFYSA-N 432.090 4.369 0 1 IIAF O=C(OCc1ccccc1)N1CCC[C@@H](CNc2nccc(-n3cnc4ccccc43)n2)C1 3994962 FIYKLHHUTOUPRW-FQEVSTJZSA-N 442.523 4.276 0 1 IIAF CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1 43127483 PCMUEDIHLGLRQZ-UHFFFAOYSA-N 445.516 4.091 0 1 IIAF CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2cn1 71329230 ODSWXBKDBAYQOY-UHFFFAOYSA-N 434.393 4.117 0 1 IIAF COCCNC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccccc1 82133705 CMTLALVHQVZAIE-UHFFFAOYSA-N 430.430 4.151 0 1 IIAF COc1ccc(CN2[C@H](CO)[C@@H]3c4ccccc4N(C(=O)Nc4ccccc4)C[C@@H]32)cc1 95893405 RSGFCJCXERALEK-ISJGIBHGSA-N 429.520 4.076 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccsc2)nc2sc(C)cn12 96906079 SQWVHIJGUQBQRL-UHFFFAOYSA-N 443.550 4.014 0 1 IIAF CC(C)(CCCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1)C(=O)O 112992574 PNWFVTAYXLZNRP-UHFFFAOYSA-N 437.515 4.390 0 1 IIAF CC(C)=CCC[C@]1(C)Oc2c(O)ccc(CCC(=O)c3ccc(O)cc3O)c2C[C@@H]1O 138069704 LKRGIWICIRPKIL-ZCYQVOJMSA-N 426.509 4.420 0 1 IIAF CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC)[C@@H]1c1c(C)noc1CCc1ccccc1 169716053 REQVROPNOXACSN-GMAHTHKFSA-N 438.524 4.343 0 1 IIAF COc1cc(OC)cc(N(CC2(C)COC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204159827 WLMOBZCQXJLKAR-UHFFFAOYSA-N 445.523 4.222 0 1 IIAF C[C@@H]1O[C@@H](OCCCCCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219954038 LAOIIVMDNNIKFB-IAPYZZODSA-N 447.528 4.021 0 1 IIAF in-vitro Cc1nc2ccccc2n1[C@@H]1[C@@H]2CN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)C[C@@H]21 254085923 ABQNQYIWXKWYGD-LNEBKTTKSA-N 428.580 4.495 0 1 IIAF CN1CCN(c2ccc3nc(-c4cc(O)cc(-c5ccc6c(c5)OCO6)c4)[nH]c3c2)CC1 586914460 NGVFZMHXYJSIAA-UHFFFAOYSA-N 428.492 4.083 0 1 IIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cccc(C(F)(F)F)c4[nH]3)c2)o1 586923877 ZNHXHTYYRRSWIA-UHFFFAOYSA-N 436.415 4.168 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)OCCCO3 586939553 WFSLYGPOQGTWRG-IBGZPJMESA-N 435.933 4.053 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cncc(Cl)c3[nH]2)C[C@H](C)O1 586968331 MYRWFZIVXRIBDW-STQMWFEESA-N 440.960 4.460 0 1 IIAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(C(F)(F)F)cc2[nH]1 587001352 XZWUIGHSJTZOFY-UHFFFAOYSA-N 440.219 4.312 0 1 IIAF Cc1cncc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587204697 RHOUMNMWPIVFFC-HXUWFJFHSA-N 444.491 4.367 0 1 IIAF CCOC(=O)C[C@@]1(c2cc(F)ccc2Br)CC(=O)c2cc(C)cc(N)c2O1 587384871 KDUVFUGOJLMGBS-HXUWFJFHSA-N 436.277 4.293 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CSc1ncccc1C(=O)O)(c1ccc(F)cc1)O2 587384932 PWNOAFLEVQAGRL-HSZRJFAPSA-N 438.480 4.463 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)[C@@H]2C1 587593183 JVDPWGMWVOPEAM-YWSCFKBXSA-N 437.492 4.225 0 1 IIAF COC(=O)c1cccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587745372 VYWRMFMIAXZAFY-XUSGNXJCSA-N 449.320 4.153 0 1 IIAF CCOC(=O)CCC[C@@]1(c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587775332 ZFHGQGDXZWCWKC-SZNDQCEHSA-N 435.337 4.494 0 1 IIAF O=C(C[C@@]1(c2cccnc2)NC2(CC2)Cc2ccc(Br)cc21)c1cccnc1 961617754 VWXGRJUSWDMFIH-QHCPKHFHSA-N 434.337 4.434 0 1 IIAF CCOC(=O)C[C@]1(c2cccnc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962633228 GGZDNMXRKYELMY-SQHAQQRYSA-N 427.548 4.025 0 1 IIAF C[C@@H](C(=O)O)c1ccc2c(c1)[C@@]1(N[C@H](C(=O)O)Cc3cc(F)ccc31)c1ccccc1O2 962894268 IFLUVUOAQFLTRF-NXPBYULISA-N 433.435 4.010 0 1 IIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2cccc(F)c2)(c2ccccc2CN2CCC2)N1 962900018 PEVIIDQWHNQEQT-AHWVRZQESA-N 434.486 4.061 0 1 IIAF Cc1cccc(OC2=COc3cc(O)ccc3[C@]23NC[C@H]2CC(=O)N(C)c4cccc3c42)c1 963031700 OKCATJAETWBYTQ-XGCWNURASA-N 440.499 4.310 0 1 IIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](C(=O)O)(c2ccc(Cl)s2)N1 963190036 NQHHMLLSVSFJFF-MEBBXXQBSA-N 440.226 4.001 0 1 IIAF CCN(c1cc2occc2c(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1 1857745721 YIDPRJWWYAEHJU-UHFFFAOYSA-N 437.540 4.394 0 1 IIAF Brc1ccc(-c2nnc3sc(CNCc4ccc5c(c4)OCO5)cn23)cc1 2467114 JQSHFTSOVIGTDU-UHFFFAOYSA-N 443.326 4.239 0 3 IIAF aggregator CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4214328 NFKMKLXRDFXCNJ-RPWUZVMVSA-N 443.588 4.228 0 1 IIAF COc1ccccc1CNc1nc(-c2cccc(NS(C)(=O)=O)c2)nc2ccccc12 4257409 CRYPVBUFABUDFA-UHFFFAOYSA-N 434.521 4.289 0 1 IIAF aggregator Cc1cn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 13491290 BHMZJUVAVWRNLN-VAWYXSNFSA-N 438.527 4.410 0 1 IIAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N23)c1 26771782 KOBGQMNALPPRKQ-BVAGGSTKSA-N 443.547 4.194 0 1 IIAF biogenic CCCC[C@@H](Oc1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 26985366 MOCXCBDWCDVKND-CNVGKLCUSA-N 446.584 4.100 0 1 IIAF CS[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 27553580 CUNTZNNJKRZTOG-RSKJYABESA-N 440.552 4.126 0 1 IIAF Cc1ccc2c(c1F)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2 28521122 DBYNZDLOIRGYTE-UHFFFAOYSA-N 443.447 4.259 0 1 IIAF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5ccccc5[nH]3)C4)c2c1 28817455 QCBFARBZOKXJLH-SFHVURJKSA-N 437.503 4.198 0 1 IIAF COc1ccc(S(=O)(=O)n2ccc3cc(Cl)ccc32)cc1NC1CCN(C)CC1 35262117 FNRXRZUBXYSPHS-UHFFFAOYSA-N 433.961 4.046 0 1 IIAF COc1cccc(CSc2nnc([C@@H](C)Sc3nc4nc(C)cc(C)n4n3)o2)c1 40918555 VBVPTTDEBJJNPC-CYBMUJFWSA-N 428.543 4.278 0 1 IIAF Cc1ccc2c(=O)n([C@H](C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1 43120385 JECILOFRRYCNDH-CYBMUJFWSA-N 436.405 4.202 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4c5c(c6ccccc64)CCC5)ccc31)[C@@H]1CC[C@H](C2)N1 96175280 DQXHAHAYSRQIFH-QRWLVFNGSA-N 431.561 4.208 0 1 IIAF Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2)cc1C 101029858 DRWHZGVAHJCRMD-YDFBLROQSA-N 433.504 4.269 0 1 IIAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@H]2c2ccccc2Cl)c1 103185143 BVIBVRVHQQEKFC-KRWDZBQOSA-N 441.734 4.030 0 1 IIAF C=CC(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21 113765065 MWNASUNUUFWMNK-SFHVURJKSA-N 440.507 4.045 0 1 IIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(CC2CCC2)C1=O 141158643 RAJBLBFKNGKAAC-DFTBRHRKSA-N 435.612 4.313 0 1 IIAF CCCS(=O)(=O)NCCc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@@H](NC)CC2 143329758 PUNDURVJDDAGII-GOTSBHOMSA-N 435.033 4.072 0 1 IIAF COCC1(c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccc(F)cn45)c3)no2)CCC1 206120437 DXOREGNPVAKXRD-UHFFFAOYSA-N 435.459 4.152 0 1 IIAF COC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C/C=C/I 253634050 NHXMCNVSIJECMD-VPBFOHFMSA-N 445.728 4.398 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2c1 586907759 WPOXORKKJUBOIO-BKUYFWCQSA-N 447.472 4.041 0 1 IIAF O=C1C[C@@H](Cc2nc3cc(-n4cccn4)c(F)cc3[nH]2)c2c(Br)cccc2O1 587002944 IHOGJJMQQPATST-LLVKDONJSA-N 441.260 4.286 0 1 IIAF COC(=O)[C@H]1Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)CN1C(=O)OC(C)(C)C 587105526 CMDJRDCYWWWEBJ-HXUWFJFHSA-N 444.487 4.281 0 1 IIAF NS(=O)(=O)c1ccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1 587158687 JYODKTKUYMXVJY-IBGZPJMESA-N 431.876 4.171 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2c(Br)cnc(Cl)c2[nH]1)C[C@@H]1CCCO1 587196903 YVZFJQPUEBZKJB-JTQLQIEISA-N 445.745 4.290 0 1 IIAF COC(=O)c1ccc(Oc2ccc3nc([C@@]4(N)CCc5cc(OC)ccc5C4)[nH]c3c2)cc1 587246207 DUSNBLHHTNRNMY-AREMUKBSSA-N 443.503 4.493 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C(=O)CN3CCC(C(F)(F)F)CC3)c[nH]1)O2 587383151 REJFKVCZIVWASR-FQEVSTJZSA-N 435.446 4.069 0 1 IIAF O=C(O)c1ccc(OC[C@@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587593224 ILETXHWQMISYCD-OFVILXPXSA-N 432.428 4.280 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587741227 MJIPLDLANAVIAV-RCDICMHDSA-N 449.364 4.459 0 1 IIAF Cc1ccc2c([C@@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cn(C)c2c1 963131691 AXBJUWDDIYSTEZ-QZTJIDSGSA-N 427.526 4.279 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C 963588571 ZCENYOMLOMOMFN-HFXUHXBXSA-N 426.557 4.415 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NC1CCOCC1)CC3 1772610813 XTYUKLKAVKUQMJ-OAQYLSRUSA-N 445.588 4.285 0 1 IIAF Cc1nc(CC(=O)Nc2cc(C(=O)c3cn(C(C)C)c4ccncc34)ccn2)c(C)s1 1772625711 JBHDXDISJNUFQJ-UHFFFAOYSA-N 433.537 4.498 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@@H]3c3ncc(-c4ccncc4)[nH]3)ccnc2N1 1772639044 XZIVZTDFRWAEMZ-ZRBLBEILSA-N 437.459 4.186 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 1857561402 OYMAWUICDLHQMR-MZKRTTBSSA-N 440.436 4.304 0 1 IIAF O=C(Nc1c(O)c(Br)cn(Cc2ccc(F)cc2)c1=O)C1CCCCCC1 1857587186 ZYIXJCBHLORBDA-UHFFFAOYSA-N 437.309 4.413 0 1 IIAF COc1cc2ncnc(N3CCCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCC1 1857629696 JGKFHNPUSCKEJN-YRNVUSSQSA-N 443.551 4.313 0 1 IIAF N[C@H]1CC[C@H](N=c2nc3c(ncn3Cc3ccccc3)c(Nc3cccc(Cl)c3)[nH]2)CC1 1857641867 GRCGWTXVUVHIEW-WGSAOQKQSA-N 447.974 4.375 0 1 IIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCC(C)C)CCC[C@@H]3[C@H]2[C@@H]1C 2356306409 MCABARJUVJPHBZ-DIJIZQCHSA-N 431.573 4.266 0 1 IIAF COc1cc([C@@H]2Oc3c(OC)cc(CCCOC(=O)CC(C)C)cc3[C@@H]2CO)ccc1O 2356599281 SNXURUZEBBREMM-CYFREDJKSA-N 444.524 4.141 0 1 IIAF CSc1cccc(CNC(=O)[C@@H]2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1 11843153 BHGBRJGWPMUGGG-QGZVFWFLSA-N 436.499 4.482 0 3 IIAF COc1ccc(NC(=O)[C@@]2(C)Cc3c(-c4ccc(NC(C)=O)cc4)ccnc3O2)cc1OC 61904272 QRDHWDLGYPEWIN-RUZDIDTESA-N 447.491 4.057 0 3 IIAF CC(C)=CC[C@@]12Oc3c4c(cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12)OC(C)(C)C=C4 14690606 DBROKYAXMOREQD-DQEYMECFSA-N 436.460 4.190 0 1 IIAF biogenic CCc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3 29127297 WSSKPYCMFWWDPQ-UHFFFAOYSA-N 448.596 4.164 0 1 IIAF CCN(CC)C(=O)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O 34804899 SQBQWLJQRMPESE-UHFFFAOYSA-N 449.382 4.037 0 1 IIAF Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2Br)c(C)c1 36152466 BNQFYHDARDCMSK-UHFFFAOYSA-N 432.347 4.081 0 1 IIAF C[C@H](Cc1ccccc1)n1c(-c2ncccc2O)nc2ccnc(C(F)(F)F)c2c1=O 43016661 TZOFZSOZPFEHKY-CYBMUJFWSA-N 426.398 4.382 0 1 IIAF CN(Cc1cccc(O)c1)[C@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)C1 45334347 UELCKRDGFRNDKU-QFIPXVFZSA-N 434.515 4.279 0 1 IIAF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F 64415760 YXQHFQSWIAZVFJ-HXUWFJFHSA-N 426.410 4.153 0 1 IIAF CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 73197226 HGLVPHILIRYFQS-UHFFFAOYSA-N 441.962 4.431 0 1 IIAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NCc4ccccc4N)cc3)co2)cc1 82069726 MEYJWAYFSJUZTI-UHFFFAOYSA-N 440.503 4.092 0 1 IIAF COc1ccc([C@@H](CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2c(O)cc(OC)cc2OC)cc1 95585420 GOUYMHDDFNCEJM-LLGFUMIMSA-N 427.541 4.445 0 1 IIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccnc1 114099132 FXLQWOYTGNKOGR-GOSISDBHSA-N 445.991 4.307 0 1 IIAF CC(=O)Nc1cccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)c1 114773149 GAPJEXXXNXCKDE-UHFFFAOYSA-N 429.480 4.203 0 1 IIAF N[C@H]1CCCN(c2ncncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1 116904253 XPBFQTIASOFUJQ-HNNXBMFYSA-N 433.466 4.036 0 1 IIAF CC1(C)[C@@H]2CC(=O)O[C@]2(C)c2nc3c(cc2[C@@H]1O)C1=CC(=O)O[C@@H](c2ccoc2)[C@]1(C)CC3 137758065 XKLARMZOADMPPA-VTJGNRCXSA-N 449.503 4.160 0 1 IIAF Cc1cccc(C(=O)N[C@@]2(C(=O)O)Cc3ccc(C(F)(F)F)cc3C2)c1OC1CCC1 143349805 GZEWEKHPJPWPGA-QFIPXVFZSA-N 433.426 4.297 0 1 IIAF Cc1nnc(CNC(=O)c2cn(C(C)C)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)o1 149804273 KLTDDJMKKDPXRO-UHFFFAOYSA-N 434.418 4.045 0 1 IIAF O=C(N[C@H]1C[C@H]2CC[C@@H]1C2)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704128 INXXEGXCIVUCST-XSRQCEPYSA-N 437.494 4.267 0 1 IIAF Cc1onc(-c2ccc(Cl)cn2)c1CO[C@@H](c1ccc(C(N)=O)cn1)C(F)(F)F 169707491 HCBIDIPXBZFXET-INIZCTEOSA-N 426.782 4.013 0 1 IIAF CCCCCC(=O)[C@H]1C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195115812 XUZNUPFOSOGPKT-LWEFZNQBSA-N 437.580 4.089 0 1 IIAF Oc1ccc2c(c1)[C@]13CCN(Cc4ccoc4)[C@@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 221587479 PLKCDUONDNGFRH-UPRLRBBYSA-N 438.527 4.132 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(O)cc1 299878732 JPZHAXKUXRHTJU-KXLLWLFFSA-N 439.508 4.331 0 1 IIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cc(Br)cnc3[nH]2)c1 587155489 ZIOKCZBGEUEXBZ-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF O=S(=O)(Nc1cc(-c2nc3cnc(Cl)[nH]c-3n2)ccc1Cl)c1ccc(F)cc1 587172094 ZKFBZLGVXVYKEV-UHFFFAOYSA-N 438.271 4.218 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc(Cc5ccc(C(=O)O)cc5N)[nH]c4c3)o2)cc1 587250335 RYDUVLHALHCHRZ-UHFFFAOYSA-N 441.447 4.160 0 1 IIAF CCOC(=O)COc1c(Br)cc(C)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587378924 WUJDCBITLPVGCK-SFHVURJKSA-N 448.313 4.297 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccccc2NC(=O)CCC(=O)O)N1 587743950 QIFHJDDLSQPMNT-QKVFXAPYSA-N 449.320 4.189 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nccc(-c2cnn(C)c2C)n1 587866150 VRRIHIZLGIBQNF-UHFFFAOYSA-N 428.418 4.456 0 1 IIAF CCOC(=O)CC[C@@]1(c2cccs2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707261 PAJGADATJCVPAF-HNAYVOBHSA-N 445.434 4.092 0 1 IIAF Cc1cc(=O)oc2cc(NC(=O)c3ccc(OCCNC(=O)OC(C)(C)C)cc3)ccc12 1772608331 IYKFQABBBRSTSU-UHFFFAOYSA-N 438.480 4.257 0 1 IIAF COc1ccc(CCNc2c(C)nc3c(N4CCOCC4)nccn23)cc1-c1ccccc1 1772612687 BTDRZLGBOMRGET-UHFFFAOYSA-N 443.551 4.205 0 1 IIAF COc1ccc(N(C)c2nc(Cl)nc3c2ncn3Cc2cc(OC)cc(OC)c2)cc1 1857632676 QZYGREHSJBVLNQ-UHFFFAOYSA-N 439.903 4.322 0 1 IIAF CC(=O)Nc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1 2948338 QKSBWLUGUQMYNZ-UHFFFAOYSA-N 445.548 4.493 0 3 IIAF C[C@@H](CCc1ccccc1)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 768285 LRYRZYLRIPZOMM-NKKJXINNSA-N 446.547 4.217 0 1 IIAF CS(=O)(=O)Nc1ccc2ccccc2c1-c1c(NS(C)(=O)=O)ccc2ccccc12 1861620 YOKOWCMGIZHOOH-UHFFFAOYSA-N 440.546 4.403 0 1 IIAF c1cc(OCc2ccc(OCc3nnn[nH]3)cc2)cc(OCc2ccc3ccccc3n2)c1 3790873 LRHAGGWPAYKDOL-UHFFFAOYSA-N 439.475 4.485 0 1 IIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4076240 KUXCCDOHQPGTGK-SJBKTWHCSA-N 440.952 4.213 0 1 IIAF COc1cc2c(cc1OC)[C@@H]1C[C@@H](OC(=O)/C=C\c3ccc(O)c-2c3)[C@H]2CCCCN2C1 4098775 UBSAECZDGDZVCX-CZRXUGQMSA-N 435.520 4.357 0 1 IIAF in-vitro O=C(N[C@@H]1Cc2ccccc2N(Cc2cccnc2)C1=O)c1cc2cc(Cl)ccc2[nH]1 13587929 PUCJVQSSYZACPP-OAQYLSRUSA-N 430.895 4.104 0 1 IIAF O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(Cl)cc2)CC1 13823484 CJJCHMQYAVQPOO-UHFFFAOYSA-N 441.984 4.214 0 1 IIAF CN(CCCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 27312321 GNAHFHQXZVRRPP-LJQANCHMSA-N 425.510 4.017 0 1 IIAF O[C@]1(c2cccc(COc3ccc4c(-c5ccoc5)cncc4c3)n2)C[C@H]2CO[C@@H](C1)O2 28252848 PWOBQFFALARCEM-BUUDZMLXSA-N 430.460 4.192 0 1 IIAF COc1ccccc1CCN(C(=O)c1ccc(OCc2ccccc2)cc1)[C@H]1CCNC1 28823618 HANVMPYHKVVYQL-DEOSSOPVSA-N 430.548 4.321 0 1 IIAF O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3sccc23)CC1 34186863 OCBRWFLMBAUWCG-UHFFFAOYSA-N 444.626 4.207 0 1 IIAF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F 34802041 QHSJNOYFBNQNIZ-NRFANRHFSA-N 438.421 4.206 0 1 IIAF O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@@H](CN1CC[C@H](O)C1)c1ccccc1 36190533 VQLWORQLQXNPGX-UGKGYDQZSA-N 444.453 4.070 0 1 IIAF COc1ccccc1C(=O)Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1 40895480 VFHGEQOHENPOIL-UHFFFAOYSA-N 436.475 4.198 0 1 IIAF CCCO[C@@H]1C[C@@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 40917661 LEVOLEGATXVRNY-AZUAARDMSA-N 428.920 4.239 0 1 IIAF COc1cc(OC)c2c(OC(=O)c3cccc(I)c3)ccnc2c1 45299067 ASXIMJDNSOWFDO-UHFFFAOYSA-N 435.217 4.076 0 1 IIAF COC(=O)c1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2C[C@@H]2CCCO2)cc1 82178330 YNFNANCQDOSBIT-FQEVSTJZSA-N 443.507 4.071 0 1 IIAF CCO[C@H](c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1cccn1CCOC 84614612 CZIYSWLPBFIIQQ-HSZRJFAPSA-N 428.554 4.086 0 1 IIAF COc1ccc(-n2nnc(CC[C@H](O)CN3c4ccccc4Sc4ccccc43)n2)cc1 84759575 SJOKCEKQKGPRNO-SFHVURJKSA-N 445.548 4.267 0 1 IIAF O=C(Cc1ccccc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1cccc(Cl)c1 95794761 QDTSDRKFQBTDCW-AOYPEHQESA-N 446.978 4.124 0 1 IIAF CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(Cl)c(C)c1)C(=O)N(CC)CC 103618061 RERYDNBCXNHKAJ-INIZCTEOSA-N 447.008 4.359 0 1 IIAF CCOc1ccc2ccccc2c1C(=O)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@H]2C1 116825312 ISCFETWBMRSRJY-PMACEKPBSA-N 438.531 4.390 0 1 IIAF O=C1CCCC2=C1[C@H](c1ccncc1Br)N=C(Nc1nc3ccccc3o1)N2 139364840 VAQKTRLQSBTELM-SFHVURJKSA-N 438.285 4.105 0 1 IIAF CN(C)Cc1ccc(C(=O)Nc2n[nH]c3cc(OCCOCc4ccccc4)ccc23)cc1 144388436 GROXNFRMNKFZQO-UHFFFAOYSA-N 444.535 4.472 0 1 IIAF CCOc1cc(-c2cnn(CCC(=O)O)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144900637 PKONCRFDZQHZQT-NRFANRHFSA-N 432.398 4.202 0 1 IIAF CCOCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697217 YDSLGYGXMJYMOS-TYKWCNGQSA-N 430.589 4.086 0 1 IIAF Cc1c(NS(=O)(=O)c2ccc(CCCCC3CCNCC3)cc2)c(CC(C)C)nn1C 199941342 XKTNORGLMOOWAW-UHFFFAOYSA-N 446.661 4.440 0 1 IIAF Cc1c[nH]c2cccc(-c3nc(C(N)=O)c(-c4ccc(N5CCNC(C)(C)C5)cc4)o3)c12 205428443 AYVATFZLZLWIPA-UHFFFAOYSA-N 429.524 4.085 0 1 IIAF C[C@@H](c1ccc(Cl)cc1O)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 218687663 RAHWENZDXQYASY-AWEZNQCLSA-N 427.911 4.107 0 1 IIAF Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1F)N(c1cc(C)c(=O)n(C)c1)C2=O 261129289 KUCAMLWGYMEYGQ-LJQANCHMSA-N 426.879 4.076 0 1 IIAF CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC[C@H]2CC[C@H](C(F)(F)F)CC2)cc1F 261137283 MHYBXMCQGPJFPV-AULYBMBSSA-N 437.455 4.140 0 1 IIAF COc1ccc([C@@H]2N[C@@H](c3ccc(OC)c(OC)c3)[C@H]3CC(C)C[C@H]2C3=O)cc1OC 299814813 HDVULXKSKURAJH-LFVIRAHLSA-N 425.525 4.338 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@H](C)CN(C)C 299876391 FPLQNUWECMIIGS-VQUVXCFPSA-N 447.938 4.036 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(OC(F)(F)F)cc4[nH]3)CC2)cc1 586954646 GUGGNSSVEWVZHW-UHFFFAOYSA-N 439.459 4.338 0 1 IIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cncc(Cl)c2[nH]1 587141314 OXLWBYIWNNYLRW-AWEZNQCLSA-N 431.320 4.470 0 1 IIAF CC1=C(c2ccc3nc([C@H](NC(=O)OC(C)(C)C)C4CCCC4)[nH]c3c2)NNC(=O)C1 587227173 WAGUIAVBEDEIIF-HXUWFJFHSA-N 425.533 4.074 0 1 IIAF CN(C)C(=O)COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587333539 GPSDPMZADZCYLK-AZGAKELHSA-N 449.478 4.273 0 1 IIAF CCOCCCN1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@H](C)C1 587336911 AMDUTOWOXJOCKZ-YRSQORNKSA-N 427.516 4.397 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(I)=COc2ccc(C)cc21 587386880 MDRVGRWKNPPEDL-LJQANCHMSA-N 433.245 4.415 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c1)O2 587391971 VOXFINTZBPCHKO-DPOKWSEZSA-N 436.508 4.287 0 1 IIAF O=C(Cc1cccc(Br)c1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587537729 AVZVMDBEZADLGF-SIKLNZKXSA-N 439.261 4.297 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C1=NN/C(=C/c2ccccc2)C(=O)N1 587859301 HXRKQZQWKAZXLT-VCHYOVAHSA-N 442.306 4.135 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C)N2 587870859 JZVUYYFWDARSIG-BDJLRTHQSA-N 437.397 4.280 0 1 IIAF O=C1[C@@H]2CN(Cc3ccccc3)C[C@@H]2CN1c1cccc2c1cnn2-c1ccccc1F 653850823 MNFGXJGJVQMIQT-TZIWHRDSSA-N 426.495 4.259 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961616406 RUHPUQXPVJVQIR-IBGZPJMESA-N 425.330 4.446 0 1 IIAF NC(=O)COc1ccc(Br)cc1[C@H]1NCCc2cccc(-c3ccccc3)c21 962659745 ADWIJRNWVCOTGJ-HSZRJFAPSA-N 437.337 4.215 0 1 IIAF Nc1cccc(Cl)c1[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974902 WZEDAZNGFPXNEK-MEDUHNTESA-N 441.183 4.259 0 1 IIAF CCOC(=O)CCCCC[C@]1(c2ccccc2CN2CCC2)NCCc2c(C)ccnc21 963072602 UEDLLNBMYFFITR-HHHXNRCGSA-N 435.612 4.499 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCC[C@](O)(CO)O2 2356378961 YYHKEZLLHMMPDQ-BTXUAGMDSA-N 446.628 4.149 0 1 IIAF COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21 4238346 HEGGDNXVIUUHEP-UHFFFAOYSA-N 426.835 4.085 0 1 IIAF CCC(=O)N(c1ccccc1F)C1(c2nc(C)cs2)CCN(CCn2cccn2)CC1 26504583 NIYCKYVNVCUYFR-UHFFFAOYSA-N 441.576 4.222 0 1 IIAF Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(CCC[C@H]2OC(=O)NC2=O)cc1 29324754 NFYWHVRQJLTAFE-FCHUYYIVSA-N 434.492 4.274 0 1 IIAF O=C(c1ccc2ccccc2n1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1 115097492 RQSKGYKHDLHTES-VWLOTQADSA-N 440.890 4.096 0 1 IIAF CCCCC/C=C\C/C=C/C=C/C=C\[C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)O 306146832 OTZRAYGBFWZKMX-PAHLRCRISA-N 439.618 4.311 0 1 IIAF in-vitro COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1 36384325 QSFFXLNOXQXYKF-RBBKRZOGSA-N 436.483 4.101 0 3 IIAF Clc1ccc(Nc2nc(Cl)nc(OCc3cn(Cc4ccccc4)nn3)n2)cc1 1911584367 JUFSWGMQBPMPNJ-UHFFFAOYSA-N 428.283 4.141 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cnn(-c2ccc(Cl)cc2)c1 221908557 NJHKNRVBHGOLEU-GDZNZVCISA-N 430.871 4.172 0 1 IIAF O=C(Nc1cccc(Cl)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1cccnc1 95894243 TUENVKXVTZKFQN-ZLNRFVROSA-N 434.927 4.116 0 1 IIAF C1=C\COCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC/1 96903348 WMUXXPHPNKQBBA-UPHRSURJSA-N 444.535 4.327 0 1 IIAF COc1ccc([C@H]2C=C(C(=O)N3CCCCC3)O[C@@H](OCc3ccc(CO)cc3)C2)cc1 95784605 QUICPDHUFNBOBR-WIOPSUGQSA-N 437.536 4.131 0 1 IIAF O=C(Cc1ccccc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95873894 AREGPFIQHJFWAX-IUAQSZDVSA-N 440.587 4.347 0 1 IIAF CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(OC)cc2)CC1 653779737 VXOASTAHARMTFF-UHFFFAOYSA-N 439.581 4.138 0 1 IIAF O=Cc1cc(Br)cc(-c2nc3ccc(I)cc3[nH]2)c1 586982693 OLEPLCZLHIJTQK-UHFFFAOYSA-N 427.039 4.410 0 1 IIAF COC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587140885 UGYXVMLBCIPRAK-UHFFFAOYSA-N 443.431 4.096 0 1 IIAF COC(=O)[C@@]1(c2ccccc2COc2ccccc2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444759 UPVAGPWFSRGZGU-ZBLYBZFDSA-N 444.483 4.399 0 1 IIAF COc1cc(-c2nc3cc(C)cc(Br)c3[nH]2)ccc1OCC(=O)NC(C)C 587222656 LIQQOLDFOYLYCD-UHFFFAOYSA-N 432.318 4.213 0 1 IIAF Cc1cc(C(F)(F)F)nn1CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657872 CNBWSZALLZCJEP-UHFFFAOYSA-N 430.361 4.067 0 1 IIAF CCOC(=O)C[C@]1(c2cccc(O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352808 XZDWISNDMVHDRR-UKILVPOCSA-N 436.435 4.445 0 1 IIAF COC(=O)c1ccccc1Sc1c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)nn1C 587410410 MJPNCFQNCAZGLQ-SFHVURJKSA-N 437.521 4.263 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc(F)cc4)[nH]c3c2)cc1 587169611 DZXKCSALKLLLBH-UHFFFAOYSA-N 427.457 4.090 0 1 IIAF Cc1ccc2c(c1)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(C(=O)O)=CN2C 587776200 VPJBXHIZDZUKCQ-QKVFXAPYSA-N 431.305 4.093 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2ccc(Br)cc2[nH]1 587180902 RIAJIXJZOYQQPU-UHFFFAOYSA-N 444.070 4.188 0 1 IIAF CCOC(=O)[C@@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348197 QTUOAZBGAVFBGO-BWKNWUBXSA-N 446.434 4.225 0 1 IIAF COC(=O)c1cc(Br)c2nc(-c3ccc(F)c(Br)n3)[nH]c2c1 587154701 CXEQEWSZCZVZOS-UHFFFAOYSA-N 429.043 4.076 0 1 IIAF COc1cc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143362 DLYLOGOCTXPXMB-UHFFFAOYSA-N 440.452 4.146 0 1 IIAF O=C(O)CN1C=C[C@]2(c3cccc(F)c3CCN2[C@H]2CCSC2)c2cc(F)cc(F)c21 962718090 RJQRAYGDAHUOLI-WNSKOXEYSA-N 446.494 4.129 0 1 IIAF CCCc1c(COc2ccc(C(=O)C(C)(C)Cc3nnn[nH]3)cc2)ccc(C(C)=O)c1O 13824165 UHCZMLPIUVXVDO-UHFFFAOYSA-N 436.512 4.091 0 1 IIAF O=S(=O)(c1ccc(F)c(Cl)c1)c1cnc2ccc(Cl)cc2c1N1CCOCC1 201535338 JZGZYILBISSIBQ-UHFFFAOYSA-N 441.311 4.350 0 1 IIAF CCNc1nc(Nc2cn(C(C)(C)c3ncn(C(C)C)n3)nc2C)ncc1C(F)(F)F 205714451 IWXZWSIXVUWMQI-UHFFFAOYSA-N 437.474 4.132 0 1 IIAF Cc1ccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cn2)cc1 1857582472 KXLJQXHHKHCPLS-UHFFFAOYSA-N 432.505 4.234 0 1 IIAF CS(=O)(=O)c1ccc(-c2cc(=O)n3nc(C4CC4)c(-c4ccc(Cl)cc4)c3[nH]2)cc1 1857590873 WJDXEEOALMYPDP-UHFFFAOYSA-N 439.924 4.291 0 1 IIAF C[C@@](O)(CN(c1ccccc1)S(C)(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21 148514286 RTAQWIDDGDBQTL-QHCPKHFHSA-N 444.503 4.290 0 1 IIAF CCc1nc(C)cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1C(=O)OC 599874 FGBBLBGTKRTNKK-UHFFFAOYSA-N 429.480 4.165 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCC(C)(C)CO 770974 RRCLWAFTLXBDBI-UPVQGACJSA-N 438.568 4.435 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206277 TVHZONBQYFRHNB-UOXRKKOCSA-N 438.330 4.291 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215925 CYPJVMNATYAEJC-OPXMRZJTSA-N 438.568 4.429 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCCOC 4296730 JAHQNTVLSKRXEH-TZIWHRDSSA-N 434.895 4.122 0 1 IIAF COCc1c(C(=O)N2CCC[C@@H](C)C2)cnn1-c1nccc(-c2cc(C)sc2C)n1 12077932 HCYSHJVZRNFZGA-CQSZACIVSA-N 425.558 4.026 0 1 IIAF Cc1cc(C)cc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1 13781130 UJCNGMGNKQCRJT-VWLOTQADSA-N 425.532 4.442 0 1 IIAF COc1ccccc1NC(=O)C(C)(C)C1(O)CCN(CCc2ccccc2Cl)CC1 27555731 CICMYBHHLBFWBU-UHFFFAOYSA-N 430.976 4.383 0 1 IIAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N(C)C)cc2C(=O)O)c1F 28524087 HFAGXMFFSVNIFM-UHFFFAOYSA-N 442.422 4.301 0 1 IIAF CC(=O)O[C@H]1CC(=O)[C@H](C)[C@@](C)(/C=C/C(C)=C/Cc2c(O)cc(C)c(C=O)c2O)[C@@H]1C 38991524 VSWRRSKSGIQJKK-CADSEURFSA-N 428.525 4.447 0 1 IIAF COc1cc2cc(NC(=O)c3cc4ccccc4[nH]3)c(=O)oc2c(C)c1OCCCN(C)C 72173174 XZUCAYFIUVLUCA-UHFFFAOYSA-N 449.507 4.174 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@H](c3ccc(F)cc3)C2)cc1 95562001 LIMLIMRSYUBBAB-URXFXBBRSA-N 432.451 4.352 0 1 IIAF CCOC(=O)c1nc(N)sc1Sc1nc2ccc(C)cc2c(=O)n1-c1ccccc1 96258063 GIBWYSXPYVRGRQ-UHFFFAOYSA-N 438.534 4.061 0 1 IIAF CCC(=O)N1N=C(c2ccc(N3CCOCC3)cc2)C[C@H]1c1ccc(Br)cc1 103205877 FNAWHPRJEIFGHK-NRFANRHFSA-N 442.357 4.373 0 1 IIAF Cc1cccc(C(=O)N[C@]2(C(=O)O)Cc3ccc(C(F)(F)F)cc3C2)c1OC1CCC1 143349605 GZEWEKHPJPWPGA-JOCHJYFZSA-N 433.426 4.297 0 1 IIAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(Oc5ccccc5)ccc34)cc2)CC1 144088674 OJOQSHNPUSPZFM-UHFFFAOYSA-N 427.508 4.359 0 1 IIAF O=C(N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1)c1ccccc1Cl 169694171 BCNYKJDRQYVJHM-OCCSQVGLSA-N 439.821 4.052 0 1 IIAF COCCc1nc(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)ccc2C)c(Cl)[nH]1 220791821 SEIWGLRQKXGYFV-UHFFFAOYSA-N 434.927 4.339 0 1 IIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 586985660 YAUKUKCZIAXRSA-LBPRGKRZSA-N 428.117 4.447 0 1 IIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3ccc(Br)nc3[nH]2)c1 587153956 GDCDVROINGUBMM-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(OC)cc1I)CC2=O 587472672 USMQONPSEYTCSW-MRXNPFEDSA-N 439.249 4.059 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](C1CCN(CC(=O)OCc3ccccc3)CC1)CC2=O 587474621 IXCATXGQPWKDML-DEOSSOPVSA-N 437.536 4.134 0 1 IIAF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587527564 XROFCOHLVXAQSA-AREMUKBSSA-N 436.504 4.169 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(Cc1ccncn1)c1ccc(F)cc1 587572666 TWHFWAZEWYELAS-WIOPSUGQSA-N 428.419 4.421 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582769 QVWGDRPEFNWHJI-GCJKJVERSA-N 436.464 4.223 0 1 IIAF CCOC(=O)C[C@@]1(COc2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592809 HGLWXOFZTQXFLZ-OZXSUGGESA-N 448.471 4.433 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601355 SGDABNCXBWWLGP-WIOPSUGQSA-N 434.444 4.211 0 1 IIAF Cc1cc(C)n(C[C@]2(c3cccc(N)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587765315 SLRTUFWIHOHOAU-MCMMXHMISA-N 443.364 4.462 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(CO)OC=C2OCc2ccccc2)N1 587832924 LRCRMZLKGVGPNR-FPTDNZKUSA-N 446.316 4.282 0 1 IIAF CN1CCN(C(C)(C)CNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618009801 JUFATIHVSAOIBE-UHFFFAOYSA-N 445.655 4.419 0 1 IIAF CCNC(=O)[C@]1(c2c(C)[nH]c3ccccc23)NC2(CC2)Cc2ccc(Br)cc21 961326018 QLMCKKPPQWNOCS-QHCPKHFHSA-N 438.369 4.297 0 1 IIAF CC(=O)Nc1c(O)nc(Nc2ccc(OC(C)C)cc2)n(Cc2ccc(Cl)cc2)c1=O 1772604551 FGMQBFQGTVIINC-UHFFFAOYSA-N 442.903 4.140 0 1 IIAF Clc1cccc(N2CCN(CCCCN3CCc4ncsc4CC3)CC2)c1Cl 1857541513 PWBXUBVXWIRMLW-UHFFFAOYSA-N 439.456 4.453 0 1 IIAF Cc1nc[nH]c1-c1n[nH]c([C@H]2CCC[C@@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2)n1 1911580947 SURIPAFCVGJTMM-XJKSGUPXSA-N 432.450 4.320 0 1 IIAF COC(C)(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@@](C)(COC(=O)CCC(=O)O)CCC[C@@]21C 2356402804 RFNXGDFVPBQODH-OUYJLQGDSA-N 432.557 4.477 0 1 IIAF CN[C@H]1CC[C@]23C[C@@]24[C@@H](O)C[C@]2(C)[C@@H]([C@H](C)N(C)C(C)=O)CC[C@@]2(C)[C@@H]4C=C[C@H]3[C@@H]1C 2356451414 FSLKBPOWGXQEKV-SOPAEZTGSA-N 428.661 4.237 0 1 IIAF COC1=CC(=O)O[C@]2(c3ccccc3)[C@@H]1[C@@H](c1ccccc1)[C@H]2c1cc(OC)cc(=O)o1 2356697323 DBHBMBNEFFRYOE-XDZVQPMWSA-N 430.456 4.128 0 1 IIAF COc1ccccc1N1CCN(C(=O)c2[nH]c(C(F)(F)F)nc2-c2ccccc2)CC1 72140916 XNRCABRZJKODOK-UHFFFAOYSA-N 430.430 4.067 0 3 IIAF Cc1cccc(C)c1NC(=O)[C@H]1c2ccccc2OCC(=O)N1Cc1ccc2c(c1)OCO2 95605765 HBFYZVCOJADKGF-RUZDIDTESA-N 444.487 4.133 0 3 IIAF CN1C(=O)[C@H](NC(=O)c2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21 3645094 FHCLUARBHKHIQK-NRFANRHFSA-N 448.320 4.019 0 1 IIAF CN(C)C(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(Br)ccc1F 4211357 ZJXROZJLPKPLBI-RDJZCZTQSA-N 425.685 4.422 0 1 IIAF Cc1cccc2sc(NC(=O)[C@@H](NS(=O)(=O)c3cccs3)c3ccccc3)nc12 9597734 FJEWVQMNDKUZFP-SFHVURJKSA-N 443.575 4.325 0 1 IIAF CC[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 20462720 CTBCFFFTMJGAQZ-FDFHNCONSA-N 436.552 4.267 0 1 IIAF biogenic Cn1c(COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc2ccc(-c3ccccc3)nc21 26830082 VAXPHAUJUYIUHV-FQEVSTJZSA-N 444.516 4.108 0 1 IIAF CCCC[C@H](Oc1ccccc1)[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 26989823 FKWUTGMTXJQTHC-JKYYMJTFSA-N 444.568 4.309 0 1 IIAF Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CCC[C@@H]2OC(=O)NC2=O)cc1 29322873 VZKDIVGPYJLGNB-QFIPXVFZSA-N 432.476 4.423 0 1 IIAF O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1 45496552 VRQFFACDPWVTIK-UHFFFAOYSA-N 444.369 4.123 0 1 IIAF COc1cc(-c2cn(CC(=O)Nc3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1 84634926 MYWAKYXOZTWEIR-UHFFFAOYSA-N 438.491 4.240 0 1 IIAF O=c1nc(N(Cc2cccnc2)c2cccnc2)oc2c(OCc3cccnc3)cccc12 95563823 GRBGZWQVUFTGOF-UHFFFAOYSA-N 437.459 4.290 0 1 IIAF Cc1nnc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccccc2)s1 100705259 SYTXZRCRECNAGG-UHFFFAOYSA-N 448.533 4.122 0 1 IIAF CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1[C@H]2CC[C@H]1CN(Cc1ccc(F)cc1)C2 101059618 MTOLJUPHQKMSMQ-CBTBJWNGSA-N 441.934 4.326 0 1 IIAF Cn1cc(-c2cc(S(=O)(=O)c3ccccc3)ccc2OCC2CC2)c2cc[nH]c2c1=O 146432513 FXYNOBGMMQKXPH-UHFFFAOYSA-N 434.517 4.155 0 1 IIAF O=C(C[C@H]1CCCCO1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166688204 ZJFWCYCUEHOFDR-XMMPIXPASA-N 446.551 4.204 0 1 IIAF C[C@@H]1CN(C(=O)c2ncccn2)Cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2O1 206188114 JMEACSYKIHYEGZ-CQSZACIVSA-N 429.398 4.466 0 1 IIAF CC(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(C(N)=O)cc3)cc2)C2CC2)CC1 223658494 KHRMHARHYBATQL-UHFFFAOYSA-N 449.551 4.067 0 1 IIAF O=c1c2cc(OCCCN3CCc4ccccc4C3)ccc2nc2n1CCc1ccccc1-2 299833748 WGNYJTRBJZWNOW-UHFFFAOYSA-N 437.543 4.447 0 1 IIAF COc1cncc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c12 587220998 UGJAELZSIFFQQA-INIZCTEOSA-N 440.500 4.056 0 1 IIAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c(O)c1 587240652 NIOFCVMPFXPGHM-UHFFFAOYSA-N 426.476 4.310 0 1 IIAF COc1ccc(Br)nc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587679906 HPQPTNSYIZUNFQ-VXJOIVPMSA-N 430.115 4.378 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2CN(Cc3ccccc3)CCO2)N1 587767751 KMNVYCWBBGSJRC-YIFZBPKDSA-N 433.365 4.239 0 1 IIAF CCN1CCN(c2ccccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587769663 YZEVUMLDJHFHNM-QRQCRPRQSA-N 432.381 4.354 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805115 GPVVHWDIDRRDCN-YEJXKQKISA-N 434.305 4.072 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3cc(F)cc(F)c3)(c3ccccn3)N12 962665197 LMKXBJMMWCQMFR-IZZNHLLZSA-N 445.469 4.299 0 1 IIAF O=C(Nc1ccc(C2CCN(S(=O)(=O)C3CC3)CC2)cc1)N1Cc2ccc(F)cc2C1 1772582400 JDVIMWSWXOMVEP-UHFFFAOYSA-N 443.544 4.045 0 1 IIAF Cn1cc(-c2cc(C(N)=O)nc3cc(Cc4ccc(F)c(C(F)(F)F)c4)ccc23)cn1 1772608480 ZUGHBANJKNFEGE-UHFFFAOYSA-N 428.389 4.483 0 1 IIAF COCCN[C@@H]1CCc2c(sc3ncn(Cc4cccc(-c5ccccc5)c4)c(=O)c23)C1 1772618534 KKJAVXNXXLSSQM-OAQYLSRUSA-N 445.588 4.267 0 1 IIAF CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3ccc(C(F)(F)F)cc3)c2C2CC2)C1 1772655547 LLATUMKGUXIBGU-UHFFFAOYSA-N 448.489 4.474 0 1 IIAF Cc1nc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cc2)co1 1857766753 SZTNTRFLKJKTFT-UHFFFAOYSA-N 430.508 4.036 0 1 IIAF C[C@H](CO)CC[C@@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356590058 CKPNTBXMSQRBPI-QJKRCIGISA-N 436.677 4.383 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@H](C)CC)c2cc3ccc(=O)oc3cc2OC1(C)C 2356781521 IUKIVKHFEGKFJN-HBUDHLSFSA-N 428.481 4.472 0 1 IIAF CCCNC(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc2ccccc2n1 36389073 OYAQCSCEQKKSIL-HXUWFJFHSA-N 429.442 4.121 0 3 IIAF CCOc1ccc2c(-c3ccnc(Nc4cc(OC)cc(C(F)(F)F)c4)n3)cnn2n1 13582631 FXUBIYKZSFWJQZ-UHFFFAOYSA-N 430.390 4.356 0 1 IIAF CSc1ncccc1C(=O)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 20997067 ACTLCBPVCCLOFU-JOCHJYFZSA-N 437.540 4.308 0 1 IIAF CC(=O)SC[C@@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)[C@H](C)c1ccc(F)c(F)c1 26023794 IROUSIVZCFBXKC-ZRGWGRIASA-N 449.519 4.212 0 1 IIAF COc1cccc(OC)c1OCCNC[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1 26741980 PUAAUDBUJSSOLX-NBGIEHNGSA-N 433.504 4.305 0 1 IIAF O=C(NCC(=O)N(CCO)C1CCCCCCCCC1)c1cc2cc(Cl)ccc2[nH]1 28121973 NPNLVCHPHIKCNA-UHFFFAOYSA-N 433.980 4.265 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 28759809 KLQBVBRFLXOVTB-VHNHZUMYSA-N 443.632 4.255 0 1 IIAF O=C(NCCN1CCCCC1)c1ccc(-c2csc3nc(-c4ccc(O)cc4)nn23)cc1 40956715 SGRMBTABDPFBSN-UHFFFAOYSA-N 447.564 4.046 0 1 IIAF C[C@H](NC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1)c1ccc(F)cc1 82209903 WYJJHCUSFWZXGP-HSQYWUDLSA-N 442.531 4.476 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCN(CC(=O)O)CC4)no2)cc1Cl 139947630 LPIQDXLGZWUWJI-UHFFFAOYSA-N 441.915 4.329 0 1 IIAF COc1ccc2c3c1O[C@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 169335319 GVQYWTYGEXPKAL-UXOBEFHDSA-N 431.576 4.284 0 1 IIAF Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-c1cccc(C(F)(F)F)c1 169707160 FRLVAZDNSUVCAP-PBHICJAKSA-N 442.441 4.187 0 1 IIAF COc1ccc2c3c1O[C@H]1C=C([C@H](O)CCCc4ccccc4)C[C@H]4[C@H](C2)N(C)CC[C@]314 194994512 GVQYWTYGEXPKAL-WXCVBFKSSA-N 431.576 4.284 0 1 IIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)s1 587023511 FDNMIGJCPBQXNH-UHFFFAOYSA-N 433.843 5.024 0 1 IIAF CN(CCc1nc2cc(N)c(N)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194482 UPUGFMNNQMYWHH-UHFFFAOYSA-N 427.508 4.151 0 1 IIAF CCOC(=O)[C@]1(c2c[nH]c3ccc(Br)cc23)CC(=O)c2cc(C)cc(N)c2O1 587371133 IIGBRKHNOAOIQJ-OAQYLSRUSA-N 443.297 4.245 0 1 IIAF COCCCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Br 587413806 QNVHHGXQTSAWEA-QVKFZJNVSA-N 433.298 4.362 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CCCC(=O)O)(c1ccc3c(c1)OCCO3)CC2=O 587494153 XKYFDRQDLOFFGR-XMMPIXPASA-N 426.465 4.232 0 1 IIAF O=C(C[C@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3)C(=O)NC1CC1 587498793 HALWYQDFEIEHPF-VWLOTQADSA-N 437.923 4.317 0 1 IIAF NC(=O)c1nc(-c2ccccc2)oc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657421 WHKJXVCWJVYRCL-UHFFFAOYSA-N 444.397 4.085 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587743503 DRZQYFDZPTWONC-UGZDLDLSSA-N 425.298 4.046 0 1 IIAF Cc1cnc(-n2cccc2[C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)s1 962702063 KYYMJJMPJZGRNJ-HOCLYGCPSA-N 425.407 4.088 0 1 IIAF O=C1OCC[C@@H]1Oc1cccc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1 962947910 CRMNIPTWKAMKMH-SFTDATJTSA-N 447.453 4.141 0 1 IIAF Clc1ccccc1OCc1cn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nn1 1857604000 HCAZQTOSGBZOJZ-UHFFFAOYSA-N 443.898 4.406 0 1 IIAF CCCCCC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1cccs1 2356288305 ALGLOXFMXAVQTC-FUDKSRODSA-N 432.561 4.291 0 1 IIAF Cc1ccccc1C1=NO[C@H]2CN(S(=O)(=O)c3cccc(Oc4ccccc4)c3)C[C@H]12 205210722 CZPJBGNXTCEURQ-GOTSBHOMSA-N 434.517 4.211 0 3 IIAF O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2cccnc12 12356447 RKPLYODDRKZPRV-UHFFFAOYSA-N 445.592 4.177 0 1 IIAF Cn1c(-c2ccnc(Oc3ccccc3)n2)c(-c2ccc(F)cc2)c(=O)n1C1CCNCC1 28524155 OXMRYAGZNOLXDX-UHFFFAOYSA-N 445.498 4.167 0 1 IIAF O=C(O)c1c(Cc2ccoc2)c(=O)c2ccccc2n1Cc1cc2c(cc1Cl)OCO2 29309444 QXZMMXGPTFIYQY-UHFFFAOYSA-N 437.835 4.314 0 1 IIAF COc1cccc(OCC(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)c1 43013788 KLXVHNWAGYAYJO-UHFFFAOYSA-N 448.504 4.099 0 1 IIAF CN(C(=O)Nc1cnc(-c2ccccc2)cn1)C1CCC2(CC1)OC(=O)c1ccncc12 84596637 PZHDBZKHTKEPPX-UHFFFAOYSA-N 429.480 4.011 0 1 IIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5cccnc5)C[C@H]34)cc2)c1 95874181 ZJACNHKRKAUMGK-PFBJBMPXSA-N 441.575 4.122 0 1 IIAF COC/C=C(\C)CC[C@]1(C)C2=C(CC[C@H]1C)[C@@]1(C)CC[C@H]2[C@@](O)(C2=CC(=O)O[C@@H]2O)C1 101096230 VJFDGFBZAURQOS-OJSUNBQBSA-N 430.585 4.445 0 1 IIAF COC(=O)C[C@@H](c1ccc(OC)c(O[C@@H]2C[C@@H]3CC[C@@H]2C3)c1)N1C(=O)c2ccccc2C1=O 166688599 UMSYBIIWWSFGHU-PFIBXDCOSA-N 449.503 4.163 0 1 IIAF Cn1ccnc1[C@H]1CCCCN1C(=O)CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 169298580 BATCEDCAJFGOCP-ISKFKSNPSA-N 448.542 4.249 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)N(C)C)cc3)C2)c1F 169709730 RNPRIFLSHARCKU-QFBILLFUSA-N 429.540 4.033 0 1 IIAF COc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1 207633664 SIBUVHVSIBBFAL-UHFFFAOYSA-N 432.532 4.339 0 1 IIAF Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3C3CC3)c2n1 208710368 KHDXCFXYTOEUKJ-UHFFFAOYSA-N 435.915 4.440 0 1 IIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)[C@@H]3CCOC3)c2n1 223681790 MSIUXMHCDVIXKH-MAUKXSAKSA-N 445.527 4.014 0 1 IIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@H](C)n2ccnc2)[C@H]1c1ccccc1 299811618 KURCIUMHMKXRML-XOPCJJJQSA-N 447.535 4.326 0 1 IIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 299877507 HKRUVSKVPFWTJR-POZUXBRTSA-N 425.287 4.111 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2c(F)cnc(Cl)c2[nH]1 587107906 NKMXPPNKQYZQBM-LLVKDONJSA-N 448.829 4.295 0 1 IIAF O=S(=O)(Nc1ccsc1-c1nc2cc3c(cc2[nH]1)OCCCO3)c1ccc(F)cc1 587170317 OGIQFRLNRCTTRC-UHFFFAOYSA-N 445.497 4.393 0 1 IIAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1Cc1ccccc1 587579296 DAVIYFWSIWLJRU-SQJMNOBHSA-N 427.460 4.217 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1[nH]nc(Nc3ccccc3)c12 587592421 GZNMDZYARDSZBL-NVQXNPDNSA-N 439.471 5.052 0 1 IIAF COc1cccc(CONC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1 587655627 BSAHDOUNUPUSIS-UHFFFAOYSA-N 437.402 4.040 0 1 IIAF CCOC(=O)C1CCN(C(C)(C)[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587772217 YTKHNVKXPWMFAA-YJYMSZOUSA-N 441.385 4.217 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587806356 IBGULVKYMPJALF-AMNFHVAFSA-N 434.305 4.337 0 1 IIAF COC(=O)c1cc(OC)cc(OC)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587810410 XCLSRADVCUCFRV-OVWNDWIMSA-N 438.293 4.016 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C2/SCC(=O)N2C)(c2ccco2)N1 587858758 UCMLIOAMVIRYOR-WRKFYEEISA-N 437.334 4.006 0 1 IIAF CCOC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)NCCc2ccc(F)c(C)c21 962146274 NPKPRBZJPVTVLY-HOYKHHGWSA-N 434.552 4.075 0 1 IIAF COc1ccc([C@@]2(CCc3ccc(F)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963491947 OJGVACVCUSTRBQ-JYFHCDHNSA-N 435.495 4.324 0 1 IIAF Cc1cc2c(cc1O)[C@](C)(c1ccc(C(F)(F)F)cc1Br)N[C@H](C(=O)O)C2 963505947 CSGKLAMKRKEECX-YJBOKZPZSA-N 444.247 4.344 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(CC(=O)Nc3ccc(C)cc3)CC1)C2 1772638839 YVCLHUTVHRYJRX-FQEVSTJZSA-N 436.552 4.108 0 1 IIAF CC(C)Cc1cc(CNC(=O)[C@@H]2[C@H]3CN(Cc4ccccc4)C[C@H]32)nn1-c1ccccc1 1857604097 XSMGEMJWPJTAKN-GPOLMCQNSA-N 428.580 4.065 0 1 IIAF Cc1cc(C)nc(NC(=S)N2C[C@@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]3C2)c1 1857638642 DTLWBYKRCQNEGP-HDICACEKSA-N 434.531 4.478 0 1 IIAF Cc1cc(O)c(C)c2c1Oc1c(COC[C@H]3C(=O)CC[C@H]3C)c(O)cc(C)c1C(=O)O2 2356324697 TTWOOCZWNZORKF-IAQYHMDHSA-N 426.465 4.480 0 1 IIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@H](CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@@H]3C[C@@H]3O[C@H]1[C@@H](O)[C@]32CO 2356453600 DBRQHSVUABSBPC-RFTPYLBBSA-N 444.656 4.319 0 1 IIAF COc1ccc([C@H]2C=CCN(Cc3ccncc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18062410 QOOLCJGHOYZJRW-RUZDIDTESA-N 431.511 4.371 0 3 IIAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCCN1CCCC1 4054972 BEOLMCMQDCUOCB-FYYLOGMGSA-N 441.959 4.043 0 1 IIAF O=C(O)CCC[C@H](CCCNS(=O)(=O)c1ccc(Cl)cc1)CCc1cccnc1 13730317 ZOICXOZNBGFULL-QGZVFWFLSA-N 438.977 4.297 0 1 IIAF O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccc(-c4ccccc4)cc3)CO[C@H]12 15709207 SOQVWVGBTLTKDO-ZYQDXHPFSA-N 436.552 4.037 0 1 IIAF biogenic CCc1nc2nc(CSc3nc4ccc(NC(=O)CC(C)C)cc4s3)cc(O)n2n1 15785781 HCMKMOXYLRXUFG-UHFFFAOYSA-N 442.570 4.279 0 1 IIAF CCc1nc(-c2ccc(OCC[C@H](C)CCN3CCN(c4ccncc4)C3=O)cc2)no1 28521280 JQPXDPNYNDNAMJ-GOSISDBHSA-N 435.528 4.431 0 1 IIAF C/C=C(/C)C(=O)O[C@H](C[C@@H](C)[C@H]1C[C@H](c2ccoc2)OC1=O)[C@@]1(C)C(=O)CC[C@H]2O[C@]21C 34172570 BIFKZMRQMUVZIN-QBZOKUJHSA-N 444.524 4.315 0 1 IIAF Fc1ccc([C@@H]2NC(N3CCN(c4ccccn4)CC3)=NC3=C2CCc2ccccc23)cc1 45302972 WGCPWIKTQUMQID-VWLOTQADSA-N 439.538 4.401 0 1 IIAF COc1cc(-c2cn(Cc3cccc(OC(F)(F)F)c3)nn2)ccc1-n1cnc(C)c1 72113645 PKQNUNFWWNULFH-UHFFFAOYSA-N 429.402 4.395 0 1 IIAF COc1cc2nc(N3CCCN(C)CC3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82127254 PTYWVWJSDCAXGE-UHFFFAOYSA-N 441.963 4.054 0 1 IIAF CCN1CCN(C(=S)SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)CC1 98084900 XVMQFWXHRPVBEF-UHFFFAOYSA-N 440.638 4.409 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)nc4=O)cc31)CCNCC2 115009500 NFEAXUFXASOHOH-UHFFFAOYSA-N 438.453 4.098 0 1 IIAF Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@H](N)C(C)C)cc3s2)cc1 169326374 YEAANANMFVGJOW-LJQANCHMSA-N 428.583 4.257 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1C(F)(F)F 220310403 ZHHIPNNUKPHVSZ-UHFFFAOYSA-N 441.456 4.493 0 1 IIAF CC(=O)N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 261105004 HGUUOHWKCPBRDE-MOBUCQHHSA-N 427.900 4.366 0 1 IIAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(C(=O)O)c(F)cc4[nH]3)c2)cc1 586931139 MDRQYFAEQVTERF-UHFFFAOYSA-N 439.468 4.201 0 1 IIAF Brc1cc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2cn1 587019013 STHIVYJXKIMTDI-UHFFFAOYSA-N 429.299 4.206 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc4c(cc3[nH]2)OCO4)c1 587048173 GJUGQINLDGMICD-UHFFFAOYSA-N 428.876 4.255 0 1 IIAF O=c1cccc(-c2nc3ncc(Br)cc3[nH]2)n1CCOc1ccccc1Cl 587064067 LNRGDGFQEMFKCY-UHFFFAOYSA-N 445.704 4.282 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccc(F)c(F)c2[nH]1 587109078 XXDJVJBUFJYBFB-CYBMUJFWSA-N 431.386 4.386 0 1 IIAF Fc1ccc(-c2ccnc3c2c(C2CC2)nn3Cc2nc3c(S)nc(S)nc3[nH]2)cc1 587165427 BGQORXOAVYPFMW-UHFFFAOYSA-N 449.540 4.407 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=NN(Cc3ccccc3C(=O)O)c3ccccc31)O2 587393661 JZGUPEWTVWINRJ-RUZDIDTESA-N 427.460 4.142 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1cccc(S(C)(=O)=O)c1)(c1cc(C)ccc1C)[C@@H](C2)C3=O 587448122 HTYPRDXSCRDSQZ-NVQXNPDNSA-N 448.540 4.407 0 1 IIAF CCOC(=O)C[C@@]1(COc2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592807 HGLWXOFZTQXFLZ-BVAGGSTKSA-N 448.471 4.433 0 1 IIAF CCOc1ccc(C(=O)[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC 587598391 UKPNPZAPHDFSQG-BWKNWUBXSA-N 434.444 4.403 0 1 IIAF COc1ccc(CNC(=S)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587657717 FZHUJSRARHWMKI-UHFFFAOYSA-N 437.471 4.273 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(Cc3ccc(F)cc3)nn2)N1 587734568 OBNZTSRATOFUJM-ODXCJYRJSA-N 433.300 4.165 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(C[C@@]3(CC)CC(=O)c4ccccc4C3)[nH]c2c1 587962210 VVWWWXVOVVOCLR-XMMPIXPASA-N 439.581 4.409 0 1 IIAF COc1ccc2c(c1OC)[C@H](C1(c3cccc(Br)c3)COC1)N(C)[C@H](C)C2 962626745 MZORBPSTRNKBIE-SPLOXXLWSA-N 432.358 4.352 0 1 IIAF CC(C)(C)CC(=O)N1CCC2(CC1)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963173758 FCVKCTQAPPLRMC-AWEZNQCLSA-N 446.897 4.212 0 1 IIAF Cc1cc(Oc2ccc(CCCC(=O)N(C)C)cc2Cl)c2c(N)c(C(N)=O)sc2n1 1857550833 LJGZQDJIMMSKEL-UHFFFAOYSA-N 446.960 4.142 0 1 IIAF COc1ccc(NC(=O)COc2ccc(-c3nc(O)c4ccccc4n3)cc2OC)cc1 1857577997 QMKYHURGESRGMR-UHFFFAOYSA-N 431.448 4.037 0 1 IIAF C[C@H](C(=O)O)c1ccc(CSc2nc(O)nc(SCc3ccccc3F)n2)cc1 1857606255 FUSNWDGTIHGVIO-LBPRGKRZSA-N 431.514 4.489 0 1 IIAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2ccc(F)c(F)c2)nn1 1857747734 VGESWCHEZSMKCO-UHFFFAOYSA-N 441.385 4.318 0 1 IIAF CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C(C)C)cn23)CC1 1857766341 FJBQPIYGCVOXGG-UHFFFAOYSA-N 446.382 4.491 0 1 IIAF COc1cc(NC(=O)Nc2cccc(Cl)c2)c(OC)cc1NC(=O)CN1CCCCC1 4388902 VLPCTINBENSVHG-UHFFFAOYSA-N 446.935 4.426 0 3 IIAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccsc1 4078856 YMJNNTZLKNFHFD-GGAORHGYSA-N 435.549 4.231 0 1 IIAF CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccccc2C(F)(F)F)CC4)CC1 28525989 KUCJQCCHBWTUDZ-UHFFFAOYSA-N 440.469 4.208 0 1 IIAF Clc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)c1 62225070 LQALSCMEAQLXJH-QHCPKHFHSA-N 436.991 4.024 0 1 IIAF CCN(CCOC)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1 73156129 MHGGYHYVXPRIBU-UHFFFAOYSA-N 434.418 4.480 0 1 IIAF CCCn1nc(-c2ccccn2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 96167395 WHCYQOIYAPNLQM-UHFFFAOYSA-N 440.511 4.413 0 1 IIAF COc1ccc(CCC(=O)c2c(O)c3c(c4c2O[C@H](C(C)(C)O)C4)OC(C)(C)C=C3)cc1 103233416 ICFJHRYTUSANOL-FQEVSTJZSA-N 438.520 4.475 0 1 IIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c([C@@H]2CCOC2)nc1C 142713116 XZMVROFHWKAFTD-OAQYLSRUSA-N 426.520 4.309 0 1 IIAF CN(CC1CCOCC1)c1cncc(-c2cc(N[C@H]3CC[C@H](CO)CC3)ncc2Cl)n1 169703816 ZEFIOWZUNWKPRA-HDICACEKSA-N 445.995 4.018 0 1 IIAF COc1ccc2[nH]cc(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c2n1 201514477 OWUGHOGLSOEBHT-UHFFFAOYSA-N 442.479 4.226 0 1 IIAF C=Cc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c1 220063086 LXCLTQZYEBZPAM-RUZDIDTESA-N 440.459 4.238 0 1 IIAF C[S@](=N)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21 220174579 MLUCGVAEQMYPDV-PMERELPUSA-N 442.972 4.335 0 1 IIAF Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(N2CCOCC2)cc1 299845542 DRSXSVOVNDYZLU-PXDATVDWSA-N 448.611 4.147 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586935468 IAPVFBDBYZIALX-AWEZNQCLSA-N 447.479 4.494 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CS(C)(=O)=O)(c1ccccc1C(F)(F)F)CC2=O 587461937 OGWQVDHFGNUVGN-FQEVSTJZSA-N 442.455 4.269 0 1 IIAF C[C@]1(c2ccc(NC(=O)CCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576093 FUNKNQYWMGARSB-WIOPSUGQSA-N 447.443 4.073 0 1 IIAF CC(C)(C)OC(=O)N1CC2(CC([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)C2)C1 587594178 LXEBVFKMIBUKOC-UGKGYDQZSA-N 437.492 4.370 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(C(F)(F)F)ccc12 587711519 HIBMHUZUUAADOR-WNWIJWBNSA-N 429.211 4.337 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cc2ccc(C)cc2nc1N1CCOCC1 963607026 ITIMCNWOKHUALR-CRICUBBOSA-N 433.552 4.021 0 1 IIAF C[C@H](c1ccc2nc(-c3cnn(C)c3)ccc2c1)n1nnc2ncc(-c3ccc(N)cc3)nc21 1772642060 PNEGHZPGQLAJFN-OAHLLOKOSA-N 447.506 4.029 0 1 IIAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@H]2c2ccccc2)c1 1857575541 GEWVZGTWZVSUEM-RPWUZVMVSA-N 436.515 4.372 0 1 IIAF Cn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(Cc2cccc(Cl)c2)C3)n1 1857587793 ACXDOBWOZOFUFD-UHFFFAOYSA-N 430.899 4.430 0 1 IIAF COc1ccccc1C(=O)Nc1ccc2c(c1)CN(C(=O)c1cccc(Cl)c1)C(=O)C2 1857645221 BSTDXNRTONCMRM-UHFFFAOYSA-N 434.879 4.326 0 1 IIAF COC[C@H]1[C@@H]2[C@H](c3c(c4ccccc4n(C)c3=O)OC2(C)C)[C@H]1c1ccc2c(c1)OCO2 2356413682 IJWSKYUDLJGSAA-SBQCITLYSA-N 433.504 4.198 0 1 IIAF COc1ccc(OCc2cc(C(=O)NCCN3CCCc4ccccc43)no2)c(Cl)c1 12319775 XQFMJGQOZLEDTP-UHFFFAOYSA-N 441.915 4.098 0 3 IIAF CC[C@@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206374 HKRUVSKVPFWTJR-LJHODMEESA-N 425.287 4.111 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCOCCO 4212675 JGBKJMVRIIWLEV-LOSJGSFVSA-N 438.568 4.493 0 1 IIAF COc1ccc(-c2ncn3c2CN(C(=O)N2C[C@@H](C)N(C)[C@H](C)C2)c2ccccc2-3)cc1 13758976 XYXDCNIRJCYDDL-QZTJIDSGSA-N 431.540 4.012 0 1 IIAF O=C(CCc1ccccc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1 13800388 LZTYLQCFLVOYDH-UHFFFAOYSA-N 438.518 4.409 0 1 IIAF CC(C)(CC(=O)O)Cc1nc2cc(Cl)ccc2n1Cc1ccc(S(C)(=O)=O)cc1 34412302 BCEPEEWOCMSYSV-UHFFFAOYSA-N 434.945 4.185 0 1 IIAF O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNCc3ccccc3)cc(O)c12 40937635 DCHVUWAZPJZXGR-UHFFFAOYSA-N 445.471 4.105 0 1 IIAF O=C1Oc2ccc3ccccc3c2C[C@@H]1C(=O)c1cccc(I)c1 40950713 XXKPDKJFYFFGDO-QGZVFWFLSA-N 428.225 4.405 0 1 IIAF c1ccc2c(Nc3ccc4c(c3)CNCC4)nnc(Nc3ccc(C4=NCCN4)cc3)c2c1 43077527 HIQQCMPHVUUEQV-UHFFFAOYSA-N 435.535 4.113 0 1 IIAF COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C 68205983 DJUIWDIVXGOXBA-AREMUKBSSA-N 439.494 4.314 0 1 IIAF O=C1CS[C@H](c2ccc3c(c2)OCO3)N1CCNc1ccnc2cc(Cl)ccc12 72107226 GKCYISSRDURVEW-OAQYLSRUSA-N 427.913 4.303 0 1 IIAF CS(=O)(=O)c1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1 73295627 QBSSOLVLXSUDKP-UHFFFAOYSA-N 440.908 4.294 0 1 IIAF C[C@@H](NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1)c1ccc(F)cc1 82209914 WYJJHCUSFWZXGP-VOQZNFBZSA-N 442.531 4.476 0 1 IIAF Cc1nc2cc(F)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2ccc(Cl)cc2s1 103246282 QFASCJCNHCPFBD-UHFFFAOYSA-N 447.904 4.062 0 1 IIAF O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(=O)N3CCOCC3)c1)c1ccsc12 167787602 YWFNZAQVNPQIJC-UHFFFAOYSA-N 433.489 4.364 0 1 IIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OC[C@@H]4CCCN4C)cc3)oc2c1 168353292 ZFODABIEADHWSC-LPHOPBHVSA-N 432.524 4.218 0 1 IIAF Cc1ccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1 169354408 TZARPZJTYSMAPS-ONBPZOJHSA-N 436.571 4.260 0 1 IIAF COc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncn1 169704651 KUZHPFCXWLMAPX-UHFFFAOYSA-N 442.401 4.151 0 1 IIAF COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(Cc1ccc(Br)cc1)C2 200457246 URQINEVTSBSJOX-RFWXGWTQSA-N 442.353 4.183 0 1 IIAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4ccc(O)c(OC)c4)c4c(O)cc(O)cc4[C@H]23)ccc1O 238753407 DWJZQZKBYPWGQS-SLCGYIOCSA-N 436.460 4.143 0 1 IIAF CC(C)Cc1c(Cl)sc2nc(C(=O)N3CCN(C4CCCC4)C(=O)C3)c(Cl)n12 299851711 IXSAGKLBFUVGOF-UHFFFAOYSA-N 443.400 4.128 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 299880775 MVLSULYKBUZNJW-ZXUVAMARSA-N 438.612 4.326 0 1 IIAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(F)cc(Br)c3[nH]2)c1 586931116 WDIYNVKCKYULNC-UHFFFAOYSA-N 426.311 4.162 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(F)cc(F)c4[nH]3)ccc2s1 587034217 DLCKJVCRTACQLX-UHFFFAOYSA-N 445.447 4.388 0 1 IIAF O=C(O)CCN(CCc1nc2cc(Br)cc(Cl)c2[nH]1)Cc1ccccc1 587193328 HKASQMDZRUOIRV-UHFFFAOYSA-N 436.737 4.498 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](c1nc2cc(I)cnc2[nH]1)C1CCCC1 587224130 DZIIKXVHDMQZNC-CYBMUJFWSA-N 442.301 4.319 0 1 IIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)cn1 587547203 PYGAKTRNIBGMNC-FXAWDEMLSA-N 428.238 4.261 0 1 IIAF CCOC(=O)c1c(N)sc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587614822 VAVZTSNKHFCKQD-GAJHUEQPSA-N 439.489 4.398 0 1 IIAF COc1ccc(-c2cnnc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)cc1 587659976 AOHWMIJKEKRRSA-UHFFFAOYSA-N 425.423 4.052 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CCC(=O)[C@H](C)NC(=O)OC(C)(C)C)N1 587746593 HLGMZFFZYVYYEL-HUBLWGQQSA-N 443.357 4.426 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2ccc(OC(F)(F)F)c(Br)c2)N1 962891744 COBSAHSDSFXBJB-SWLSCSKDSA-N 434.183 4.175 0 1 IIAF CCOc1cc(Br)ccc1[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962982291 WXGPBJFCOGTZRJ-GUYCJALGSA-N 446.675 4.468 0 1 IIAF Cc1cc([C@]2(c3ccc(Br)cc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)ccn1 963023107 ICYRVYGAYHAASV-FYSMJZIKSA-N 448.364 4.498 0 1 IIAF O=Cc1ccsc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963418080 RXAMAJOYRUSRHR-FPOVZHCZSA-N 430.485 4.283 0 1 IIAF COc1ccccc1NC(=O)c1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1 1857541952 JAUQNLJCDRVBCT-UHFFFAOYSA-N 447.443 4.444 0 1 IIAF CCCc1nccn1Cc1cc(OC)c(=O)c2cn3c(cc1-2)-c1cc2c(cc1CC3)OCO2 1857564177 GFPIAOTUWCXZKP-UHFFFAOYSA-N 443.503 4.111 0 1 IIAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)[C@@H](C)C1 1857574363 QXEOEUJHFADTJH-HNNXBMFYSA-N 429.948 4.460 0 1 IIAF C[C@H]1CN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)C[C@@H](C)O1 1911580533 SBWADSMGGCCSJS-CALCHBBNSA-N 435.528 4.091 0 1 IIAF S=C(NCCc1ccccc1)N1Cc2cc(-c3ccccc3)ccc2-n2nncc2C1 72136745 FQOCGLVBQHUXGJ-UHFFFAOYSA-N 425.561 4.367 0 3 IIAF Cc1cc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccccc4)c3)oc2C)nc(C)n1 12027266 RANQKTXICCPAQU-UHFFFAOYSA-N 441.491 4.239 0 1 IIAF O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCc3ccccc3)ccc1-2 13652910 ZTYWVCHIDFIIME-UHFFFAOYSA-N 430.529 4.010 0 1 IIAF Cc1cc(N(C)CCO)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 13671991 FKLOHGYBYOWNQD-UHFFFAOYSA-N 434.323 4.296 0 1 IIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@H]3C[C@@H](S(=O)(=O)c4ccccc4)[C@@H]2O3)cc1 13675741 RQYOIHIYDAQOSD-RQTOMXEWSA-N 434.513 4.325 0 1 IIAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1N1N=CC=CN1Cc1ccccc1 27861436 GCHYFMVNYYJRBS-JOCHJYFZSA-N 431.540 4.103 0 1 IIAF C/C=C(\C)C(=O)O[C@H](C[C@@H](C)[C@H]1C[C@H](c2ccoc2)OC1=O)[C@@]1(C)C(=O)CC[C@H]2O[C@]21C 34172567 BIFKZMRQMUVZIN-QTCIOXTCSA-N 444.524 4.315 0 1 IIAF CN1[C@H]2CC[C@@H]1[C@H](C(=O)OC/C=C\I)[C@H](c1ccc(Cl)cc1)C2 36177182 FKTFVZQHVASJNO-RTLZSFAMSA-N 445.728 4.398 0 1 IIAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1CN 49019860 XIAJFWOACHIGML-UHFFFAOYSA-N 449.295 4.283 0 1 IIAF Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 100794337 HELJBCMRZADMRA-HQVUIPKPSA-N 440.543 4.086 0 1 IIAF COCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@H]([C@H]2C)C3(C)C)nc1-c1ccccc1F 105179617 ZHTHGPQJZQSHFU-CWLMSFPYSA-N 426.536 4.142 0 1 IIAF COc1cc(-c2ccc3ncnc(Nc4cccc(NS(C)(=O)=O)c4)c3c2)ccc1O 143174179 YMLDRYXNSGMREG-UHFFFAOYSA-N 436.493 4.126 0 1 IIAF OCc1cc([C@H](O)CNCCc2ccc(N3CCC(c4ccccc4)CC3)cc2)ccc1O 169351198 SEDNZGDHRYJVMY-MUUNZHRXSA-N 446.591 4.134 0 1 IIAF CC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)nn3)nc21 169706777 ULLGENQITYAYQU-INIZCTEOSA-N 445.575 4.015 0 1 IIAF Oc1nc2sc(Br)cc2c(N[C@H]2CCCNC2)c1-c1nc2ccccc2[nH]1 299830114 MQFYZWYYZGTHAN-JTQLQIEISA-N 444.358 4.472 0 1 IIAF Cc1cc(C)c(Oc2cc(NC3CCN(Cc4ccncc4)CC3)nc3ncnn23)c(C)c1 299868170 RBTNPQGASDGNEN-UHFFFAOYSA-N 443.555 4.313 0 1 IIAF CC(=O)C1(c2ccccc2)CCN([C@@H]2CC[C@H](OCc3ccc(F)cc3)C[C@H]2O)CC1 473108256 LODZFLZINPBFFD-ISJGIBHGSA-N 425.544 4.247 0 1 IIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 586953845 SVILMDTUTCMJCH-UHFFFAOYSA-N 426.310 4.189 0 1 IIAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(Cl)c(Cl)cc2[nH]1 587120944 KEMFHLBROSHMCN-UHFFFAOYSA-N 430.217 4.294 0 1 IIAF COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)o2)c1 587456400 UQLAJDMBCAIPDZ-UZUQRXQVSA-N 448.427 4.017 0 1 IIAF CN(C)c1nccc(I)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502256 FFYJVNMIJKNLKF-QGZVFWFLSA-N 448.304 4.338 0 1 IIAF O=C1C[C@@H](c2cn(CC(=O)N3CCOCC3)c3ccccc23)Oc2c1ccc1c2CCCC1 587514329 NSCWTQNNLQRXFX-VWLOTQADSA-N 444.531 4.085 0 1 IIAF COc1ccc(Br)nc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587679903 HPQPTNSYIZUNFQ-ANRSDYALSA-N 430.115 4.378 0 1 IIAF CCn1cc(C(=O)C[C@@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587707582 WANXSPZRBHWJTI-DYZYQPBXSA-N 448.258 4.369 0 1 IIAF COc1cccc(CCC(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)c1OC 653831370 FDHFAYCUGZXDMF-NRFANRHFSA-N 438.476 4.068 0 1 IIAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@](c2ccnc(Cl)c2)(C2CCC2)N1 962634089 JROXNTPOKOPGRN-VQIMIIECSA-N 426.822 4.276 0 1 IIAF COC(=O)c1cc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)ccc1Br 962637703 TUMFDUZWBYHKMJ-MPBGBICISA-N 434.330 4.219 0 1 IIAF c1ccc(N2CCN3[C@H](Cc4ccccc4[C@@H]3c3ccc(OC4CCOCC4)nc3)C2)cc1 962642901 VIGIDLZQBVJUJQ-YWEHKCAJSA-N 441.575 4.476 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccnn2-c2ccc(F)cc2)N1 963180221 PRHYVJYNJWQVTE-KSSFIOAISA-N 439.796 4.372 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cc(F)cc3c2OCOC3)N1 963185034 KAFIOXISFQNFMZ-CJNGLKHVSA-N 431.769 4.053 0 1 IIAF CCOC(=O)[C@@H]1CCOc2ccccc2[C@]12c1cccc(Br)c1CCN2C 963270312 OSFDZRVMDRZDKL-PGRDOPGGSA-N 430.342 4.142 0 1 IIAF COCCN1C(=O)c2cc(C(=O)Nc3cccc(F)c3)ccc2[C@H]1Nc1cccc(F)c1 8690973 CLVRIDXYFRNVDU-QFIPXVFZSA-N 437.446 4.430 0 3 IIAF Cc1cccc(C)c1N1CCN(c2ccc3nc(O)c(Cc4ccc(F)cc4)nc3n2)CC1 2499554 UJINLQCDKXFPMW-UHFFFAOYSA-N 443.526 4.404 0 1 IIAF CCN(CC)CCn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 27329098 CTHJBEDELRVBKQ-UHFFFAOYSA-N 444.366 4.034 0 1 IIAF COc1cc(C(=O)c2sc3cc(C)ccc3c2N(C(C)=O)C(C)=O)cc(OC)c1OC 28642767 ZVENHPBTGUGZIY-UHFFFAOYSA-N 441.505 4.366 0 1 IIAF CCC(=O)N[C@@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21 29038729 BNPYZAAZLNWAPS-JOCHJYFZSA-N 434.609 4.175 0 1 IIAF CC(C)CCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051528 LSBPDXVQAPQQIU-UHFFFAOYSA-N 439.523 4.140 0 1 IIAF C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc2ccccc2c1 45505749 YTIFTWQMOWHWAZ-KRWDZBQOSA-N 446.526 4.077 0 1 IIAF O=C(Nc1ccccc1C(F)(F)F)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 62178772 IQEMCJGIRQKPEX-SLDRDFCHSA-N 426.394 4.269 0 1 IIAF COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCCN 64624441 PPTAONFDHQEUMZ-UHFFFAOYSA-N 435.297 4.401 0 1 IIAF in-vitro Cc1ccccc1NC(=S)NC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1 71294352 ICGJLKAUTDMMHZ-UHFFFAOYSA-N 444.516 4.243 0 1 IIAF CCOC(=O)[C@H](CCc1ccccc1)C[C@H]1CCCc2ccccc2N(CC(=O)O)C1=O 71789527 KWJKQVQQNAQOMW-FGZHOGPDSA-N 437.536 4.259 0 1 IIAF CCCCNC(=O)c1cc(NC(=O)CN2CCCCC2)ccc1Oc1ccc(OC)cc1 84713421 CSLHHWNUDKRWGM-UHFFFAOYSA-N 439.556 4.442 0 1 IIAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1Cl 88260923 ZVYNWTCATPYTNQ-LADGPHEKSA-N 447.044 4.202 0 1 IIAF CN(C)CCNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2 95598333 MJYWJOAFRKITOU-UHFFFAOYSA-N 449.501 4.329 0 1 IIAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4cc(F)ccc4F)C[C@@H]23)cc1 95874921 GVSUSHGZEHYIHW-VNEHVADISA-N 441.522 4.455 0 1 IIAF C[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ccccc1 146068073 WENGEQYMOZUAGM-IAGOWNOFSA-N 435.499 4.139 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3ccc(Cl)cc3)C2)n1C 166214406 JASDXILVHIDXCQ-KKSFZXQISA-N 429.977 4.188 0 1 IIAF CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC5)c4n3)nc2)CC1 169706795 LGYATYGAQMYTGJ-UHFFFAOYSA-N 428.544 4.031 0 1 IIAF C[C@H]1[C@H]2[C@](O)(C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 255237907 MUZWXBZUKVATLJ-VHAOTLFYSA-N 444.612 4.213 0 1 IIAF CC(=O)c1c[nH]c2ccc(-c3ccc4nc[nH]c4c3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 473213495 QFDBJNLUTSBZRM-UAPYVXQJSA-N 442.567 4.330 0 1 IIAF O=C(Nc1ccc(Cc2nc3ccc(CCO)cc3[nH]2)cc1)c1ccc(Br)o1 587007663 MODJRYJPTMMHRR-UHFFFAOYSA-N 440.297 4.296 0 1 IIAF CN(C)CCOc1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1 587019117 GQUZSZNCSQRNFO-UHFFFAOYSA-N 436.541 4.195 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)nc1Br)[C@@H](C2)C3=O 587416488 AIKOSXIRXHUXLZ-ZUZCIYMTSA-N 425.076 4.104 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)cc1OCC1(C)COC1)[C@@H](C2)C3=O 587417455 KQSZLLSABWAAIY-KKSFZXQISA-N 445.309 4.362 0 1 IIAF COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517784 UZBFNTZDJCXCFW-LOSJGSFVSA-N 443.540 4.090 0 1 IIAF CCOC(=O)Cn1c(C)cc2c1CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574836 CGENHUVAKSVUCF-OZXSUGGESA-N 447.487 4.259 0 1 IIAF O=C(c1ccc(Cn2cc(Cl)cn2)o1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656591 GSWOQOIQMPGALQ-UHFFFAOYSA-N 448.841 4.382 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587717022 FFHMPWXGFGXLQU-DGIBIBHMSA-N 444.295 4.381 0 1 IIAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587723908 YRDVMSRCKOGXSF-NUWAYRRVSA-N 436.268 4.066 0 1 IIAF CCOC(=O)C[C@@]1(c2n[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587791195 FUJWASQCKIEWHI-LAJNKCICSA-N 446.320 4.196 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nnn(-c2ccc(Cl)cc2)c1C 587870521 BDVAFVUKOPKZSE-UHFFFAOYSA-N 425.851 4.319 0 1 IIAF COc1ccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962657310 BEMUGCJBKNTESX-DENIHFKCSA-N 441.325 4.194 0 1 IIAF COc1ccc([C@]2(c3cc(F)cc(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)cc1F 962926167 AIBWCJBRTQLKFM-RUZDIDTESA-N 440.465 4.252 0 1 IIAF COC(=O)CSc1nc2ccccc2cc1[C@H]1N[C@@H](C)Cc2c(OC)ccc(OC)c21 963606567 IIHQWLNDACGSRV-LFVRLGFBSA-N 438.549 4.141 0 1 IIAF CNC(=O)Nc1cc(OC)cc(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1 1772602704 UKZJEJFIIFNBII-UHFFFAOYSA-N 442.470 4.264 0 1 IIAF OCCN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccc3)CC2)C1 1857600823 APHONEKEHMGFSU-CYWCHRQTSA-N 438.959 4.334 0 1 IIAF Cn1ncc2c(Oc3ccc4c(c3)[nH]c(=Nc3cccc(C(F)(F)F)c3)n4C)ncnc21 1857633916 KKBZBURZQLAHJE-UHFFFAOYSA-N 439.401 4.227 0 1 IIAF CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(Br)cc1 1857750744 VFEBPVFRKBKWBW-GOSISDBHSA-N 439.375 4.233 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356402435 HCRGPOQBVFMZFY-VAPNYJASSA-N 446.628 4.088 0 1 IIAF C[C@H](C=C1C(=O)N[C@@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 2356574901 SQXOACQRLIPUKW-PRJMDXOYSA-N 445.001 4.230 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C 2356651056 ATLKEQLPGRQWQA-WIBAEDQKSA-N 430.585 4.118 0 1 IIAF COc1cc(-c2cc(NC=O)c3ncc(-c4ccc(C(C)=O)cc4)n3c2)cc(OC)c1OC 61925556 AMKIMNGSXRZXKP-UHFFFAOYSA-N 445.475 4.465 0 3 IIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N(C)C 771699 QKLGVYVUQJYTDJ-AZUAARDMSA-N 447.329 4.036 0 1 IIAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4207169 NINUTLWFTDMYCK-BESBDSHLSA-N 442.943 4.250 0 1 IIAF O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1 11524299 YMDVWHNMIAFIIQ-UHFFFAOYSA-N 445.950 4.134 0 1 IIAF CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 13466385 GKQOAPLINABYCX-RMHZUWNSSA-N 429.469 4.192 0 1 IIAF COc1cc(-c2cc(=O)c3c(O)c4c(c(OC)c3o2)OC(C)(C)C=C4)cc(OC)c1O 14448383 QOXJILVSGINTCU-UHFFFAOYSA-N 426.421 4.081 0 1 IIAF biogenic,in-vitro CCCCN1C(=O)NC(=O)/C(=C2\C[C@H](c3ccc(O)cc3)Sc3ccccc3N2)C1=O 20899134 QXDRPLBOSCRMIF-QGBVPWCLSA-N 437.521 4.174 0 1 IIAF CC(C)(C[C@@](O)(Cc1ccccn1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 28526280 OSHWKQSKIVSROR-SANMLTNESA-N 430.504 4.032 0 1 IIAF CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)Nc1cccc(Cl)c1 28702120 WKOOTMYMMNPLOJ-SFHVURJKSA-N 428.876 4.091 0 1 IIAF O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)NC[C@@H](O)C(F)(F)F 43120388 HMBWNNQNRWCNOB-LJQANCHMSA-N 444.881 4.242 0 1 IIAF CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)C4CCCC4)ccc32)CC1 43199852 QRADAMBELOIJIA-UHFFFAOYSA-N 445.629 4.309 0 1 IIAF Cn1c(-c2ccc(NC(=O)CN3CCSCC3)cc2)nc2cc(C(F)(F)F)ccc21 49113169 MMXWYSKUSBWNNW-UHFFFAOYSA-N 434.487 4.246 0 1 IIAF Cc1cccc(-c2nn(C(=S)Nc3ccc(F)c(F)c3)cc2-c2ccc3ncnn3c2)n1 72127614 KXJQCXMOXJEWGW-UHFFFAOYSA-N 447.474 4.487 0 1 IIAF Cc1ccc(CNc2ncnc3c2nc(CC(C)(C)C)n3CCCN2CCCC2=O)cc1 82179415 DMUDANIGPSDOEM-UHFFFAOYSA-N 434.588 4.348 0 1 IIAF COc1ccc([C@H]2C(C(=O)O)=CNC=C2C(=O)OC/C=C/c2ccccc2)cc1Cl 84653624 DOJAQNDIRBPMDC-FERLCFGISA-N 425.868 4.144 0 1 IIAF O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3Cl)C2=O)cc1 84671686 FWEQFXQLNOGMMH-PCCBWWKXSA-N 448.862 4.089 0 1 IIAF Cc1cc(C(C)(C)c2ccc(OC[C@H](O)C(C)(C)C)c(C)c2)ccc1OC[C@@H](O)CO 95921084 QOQDEYISGNGHKZ-URXFXBBRSA-N 430.585 4.147 0 1 IIAF in-vitro Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccc(Cl)cc54)ccc31)[C@H]1CC[C@@H](C2)N1 96175339 UQHNHXSRDXCQFA-MAUKXSAKSA-N 425.941 4.373 0 1 IIAF O=C1c2ccccc2C(=O)N1CCCCn1c(C(F)(F)F)cc(=O)c2cc(F)ccc21 96909954 SKTCBDJCRXYNFS-UHFFFAOYSA-N 432.373 4.236 0 1 IIAF Cc1cc(OCC(=O)N[C@@H](C)CCc2ccccc2)nc2c1c(-c1ccccc1)nn2C 117512550 CAUFTNZPQHXAFY-IBGZPJMESA-N 428.536 4.460 0 1 IIAF Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncnc2cnc(N3CCCC3)nc12 148221539 KWMYGJAZPXDUEJ-UHFFFAOYSA-N 425.496 4.324 0 1 IIAF O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 169022859 OOQJGWPOJZCKHM-AKIFATBCSA-N 440.628 4.435 0 1 IIAF CC(C)N1CCC[C@@H](COC(=O)c2ccccc2N2C(=O)C[C@@H](Cc3ccccc3)C2=O)C1 195449627 OEGVJZFGLYQAFE-FGZHOGPDSA-N 448.563 4.086 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2c1 587136816 NUBYICGYJOQKHE-UHFFFAOYSA-N 448.426 4.039 0 1 IIAF Cc1ccc2c(c1)OC(C(=O)O)=C[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360266 UMZJMYJEERCXMR-DHLKQENFSA-N 432.403 4.455 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)cc(C)cc2C(=O)c2cc(O)cc(O)c21 587481101 MLPQACBFHTWENX-AREMUKBSSA-N 446.455 4.223 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587523768 PLVCWKQSCPXPBX-SANMLTNESA-N 436.504 4.346 0 1 IIAF C[C@H]1CN(c2cccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)S(=O)(=O)C1 587533170 UNZZOGYSKVXJQB-UPCLLVRISA-N 425.550 4.232 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1ccc(Br)cc1 587537911 BSYOBVXEKJWVKO-UWJYYQICSA-N 441.233 4.096 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(OC)c(O)c(OC)c1 587864298 JGZQSAUFMUEUTJ-UHFFFAOYSA-N 436.386 4.379 0 1 IIAF C[C@]1(c2ccc(O)cc2Br)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962633201 HIEWXNRQFKTEOE-FGZHOGPDSA-N 441.325 4.065 0 1 IIAF Cc1nc2sccn2c1[C@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962930939 XALQKRRVPCJOLY-WMZHIEFXSA-N 435.505 4.065 0 1 IIAF CC(C)c1ccnn1CC(=O)Nc1cc(C(=O)c2cn(C(C)C)c3ccncc23)ccn1 1772569871 OXMUXRGGEGLLNM-UHFFFAOYSA-N 430.512 4.202 0 1 IIAF CN(C)CCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772631214 NZIVKIBBORYKIA-ACCUITESSA-N 426.524 4.163 0 1 IIAF CCN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1 1772648238 YOWKPWSHXYIUJQ-UHFFFAOYSA-N 428.405 4.062 0 1 IIAF Cc1cc(Cn2cc(C)cc2C(=O)Nc2ccc(C(=O)O)cc2)nc(N2CCCCC2)c1 1857562921 CKVMORMJVBDAID-UHFFFAOYSA-N 432.524 4.489 0 1 IIAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@@H]1O 2356428553 PLOMOPYTWRTKLB-CHSSDKTLSA-N 446.625 4.157 0 1 IIAF C[C@@H](C=C[C@@H](C)[C@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356582296 DUCRVTKCYSCQLO-ABNKPPMCSA-N 448.688 4.405 0 1 IIAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@]1(O)Oc3cc(O)ccc3[C@@]1(CC=C(C)C)O2 14690534 KDTSLDXCGUETMJ-RPBOFIJWSA-N 438.476 4.220 0 1 IIAF biogenic CCCCCOC[C@@]1(C)CCc2c(C)c(OC(=O)[C@@H](N)CCCCN)c(C)c(C)c2O1 26490160 JSYZVIKFWHMTEJ-SQJMNOBHSA-N 434.621 4.264 0 1 IIAF O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCCCCc1ccccc1 26664633 MEYZSYYUSGXSBW-SFHVURJKSA-N 443.352 4.233 0 1 IIAF COc1cc2c(cc1OC)S[C@@H](C(=O)CCc1cc[n+](Cc3ccc(F)cc3)cc1)C2 28463257 XFYXMNMVMKEVIT-RUZDIDTESA-N 438.544 4.397 0 1 IIAF CC(C)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)nnc1O 34842470 AOXRZYHUTQBXCN-UHFFFAOYSA-N 446.095 4.250 0 1 IIAF CCn1c2ccncc2c2cc(NS(=O)(=O)c3c(OC)cc(OC)cc3OC)ccc21 64549828 NQZJBSCVDLUOKN-UHFFFAOYSA-N 441.509 4.036 0 1 IIAF COc1ccc(Oc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ncn2)c2ccccc12 82068321 ZDVCPCUPMFNOJN-UHFFFAOYSA-N 436.512 4.488 0 1 IIAF COCCn1c(-c2cccnc2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189087 WPQDFVVYVRDVMO-UHFFFAOYSA-N 443.338 4.496 0 1 IIAF CN(C)[C@@H]1CCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2Br)C1 95555384 GLYCYIJDJBGWSR-CQSZACIVSA-N 433.371 4.060 0 1 IIAF O=C(Nc1cc(F)ccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2CC1CCCC1 95894237 WTRKDMMOUQDFDS-YTFSRNRJSA-N 427.495 4.336 0 1 IIAF CN(c1ncc(Cl)cn1)[C@H]1CCc2c(c3cc(C(F)(F)F)ccc3n2CC(=O)O)C1 118879422 OQSSMUKLLVMTGW-ZDUSSCGKSA-N 438.837 4.182 0 1 IIAF COc1ccc(F)c(C(=O)N2CCC(F)(F)[C@@H](Oc3ccc4ccccc4n3)C2)c1F 145940703 YYBYVQOKVCZREF-KRWDZBQOSA-N 434.389 4.450 0 1 IIAF [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)[C@H](C)O)c(C)c1Cl 146551433 QOKLJOCZUOHMQW-KPZWWZAWSA-N 446.916 4.187 0 1 IIAF O=C(NC[C@H](C(=O)O)c1ccccc1)c1ncc2cc(Oc3ccccc3)ccc2c1O 146714877 YWMFGRNGLFDROK-NRFANRHFSA-N 428.444 4.331 0 1 IIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN(C)C(C)C)cc3)oc2c1 169150362 FVYZNDRMQIUTEJ-KRWDZBQOSA-N 434.540 4.464 0 1 IIAF Cc1ccc(-n2nc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)cc2-c2cccc(C(F)(F)F)c2)cc1 169707166 HHYFFFMLJVXECX-KDOFPFPSSA-N 442.441 4.187 0 1 IIAF CC(C)n1c(CC[PH](O)(O)CC(=O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 169728574 PUOBSWFWSJORJD-UHFFFAOYSA-N 447.443 4.179 0 1 IIAF CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12 299861254 HZWTWWBWQVRNNN-UHFFFAOYSA-N 439.464 4.029 0 1 IIAF CC(C)Oc1cc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2cc1Br 586950424 VVVWZLLFIBBRMC-UHFFFAOYSA-N 438.347 4.075 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCC(CO)CC2)cc1 587581447 HQZBZFSXSFGRTO-ZEQKJWHPSA-N 431.488 4.304 0 1 IIAF C[C@@]1(CS(=O)(=O)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607471 MUKZANOJOYUXNG-UGKGYDQZSA-N 444.892 4.240 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cccc(C(F)(F)F)c12 587712474 KURQRGQMEHSANW-WNWIJWBNSA-N 429.211 4.337 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c(N3CCN(C)CC3)c2)N1 587722237 XOTPVPJLYNXYGJ-LRTDBIEQSA-N 436.344 4.103 0 1 IIAF CCc1ccc([C@@]2(CN3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587774879 PYUVBBJOXNMQSV-WAIKUNEKSA-N 447.392 4.261 0 1 IIAF C[C@@H]1CCCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2ccccc2)C1 653720261 LBWVVXDRBMOCJC-JPYJTQIMSA-N 429.520 4.203 0 1 IIAF O=C(COc1ccc(C(=O)c2ccccc2Br)cc1)Nc1ccc(Cl)nn1 653795611 DUCQAGVZMRYONJ-UHFFFAOYSA-N 446.688 4.141 0 1 IIAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1cc(C)n(CC)n1)N2C(=O)OC(C)(C)C 962701862 DEUBBFZXJYWDDN-HYBUGGRVSA-N 443.519 4.091 0 1 IIAF Cc1cc(NC(=O)c2ccc3c(c2)C[C@H](N(C)c2cncnc2)C3)cc(-n2cnc(C)c2)c1 1857617273 PQWWBIZSQCPIGP-HSZRJFAPSA-N 438.535 4.135 0 1 IIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CC(c2ccccc2C(F)(F)F)=NO1 12466643 BELAMXHBNWHZAP-INIZCTEOSA-N 432.320 4.413 0 3 IIAF CCC(C)(C)NC(=O)[C@H](c1sccc1C)N(Cc1ccco1)C(=O)c1csnn1 12874508 OKPGWYHAXVTIGW-INIZCTEOSA-N 432.571 4.190 0 3 IIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 4295779 YRVFTOUIQHESCW-ILBGXUMGSA-N 448.494 4.294 0 1 IIAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CC=CC2)C(=O)O)cc1 13445336 DAKQMEGZGHWYQY-QHCPKHFHSA-N 442.515 4.157 0 1 IIAF CCCC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O 13741331 BLXORZIAQIOBPU-FGZHOGPDSA-N 425.525 4.384 0 1 IIAF CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc(Br)cc4)cc23)CC1 45227313 SGCYFUPFDVYGHS-UHFFFAOYSA-N 440.345 4.393 0 1 IIAF O=C(O)CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 58660571 UUUSYJRIAPGCQL-QHCPKHFHSA-N 446.503 4.180 0 1 IIAF in-vitro O=C(C1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95873184 VCQGSBPJXFZGLC-JIMJEQGWSA-N 436.571 4.434 0 1 IIAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874489 JUXDTGOJFVTCOU-JIMJEQGWSA-N 433.596 4.230 0 1 IIAF CCOC(=O)c1nc(NC(=O)c2ccc(C(F)(F)F)cc2)nc2nn(CC(C)(C)C)cc12 103263569 XYRUTIZVXIKKKU-UHFFFAOYSA-N 449.433 4.320 0 1 IIAF CC(C)CN(Cc1cnc2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2ccccc2)C1 148828722 HUCZADFEJNTNQQ-HSZRJFAPSA-N 437.584 4.140 0 1 IIAF C[C@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)[C@@H](C)NC(=O)c1ccccc1 202690033 FYFUSWLQUYBBGM-ATLLOTDBSA-N 442.987 4.241 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C3/OC(=O)c4ccccc43)[nH]c2c1 586907760 WPOXORKKJUBOIO-FYJGNVAPSA-N 447.472 4.041 0 1 IIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 586946200 UFCSHYDLFDDVLS-UHFFFAOYSA-N 429.310 4.065 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cccnc2[nH]1 586997870 WDJVRTYGMRMLIA-OAHLLOKOSA-N 431.334 4.399 0 1 IIAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(Br)cc(Cl)c2[nH]1 587193441 AMBPUZFECKOWAN-GFCCVEGCSA-N 431.762 4.496 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(F)ccc(I)c1F)[C@@H](C2)C3=O 587429316 UFMPLKBVIDVFQF-XYZCENFISA-N 428.172 4.067 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)COC1(C)C 587585815 GPKAFSFJQDLIMW-FYINFDKHSA-N 441.480 4.094 0 1 IIAF O=C1CCC(=O)N1c1c(-c2ccccc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587622679 REGNPUOJVKLISY-UHFFFAOYSA-N 427.233 4.266 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2cnccc2N(C)C)(C(F)(F)F)N1 587710625 UJLGWIXUUICSKT-BTDLBPIBSA-N 432.259 4.389 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCc2ccc(OCC(=O)O)cc2)N1 587798868 ZVCJNOJTBJYCBJ-ASSNKEHSSA-N 436.321 4.434 0 1 IIAF C[C@]1(CN2CCCCCC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963417302 QQLFRJVSCKBICA-HOFKKMOUSA-N 445.563 4.411 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21 963635685 NQTZMTAQENTVQK-SGOPFIAHSA-N 433.504 4.417 0 1 IIAF CN1CCc2cn(C)nc2[C@]1(C[C@H]1CC[C@@H](C(=O)O)CC1)c1cccc(C(F)(F)F)c1 963955284 OZHFSLCDINDTRG-DMPWYTOCSA-N 435.490 4.452 0 1 IIAF CCC(CC)(c1c[nH]c2cc(C3=NCCN3)ccc12)c1c[nH]c2cc(C3=NCCN3)ccc12 1772592483 SZTZCCVVEAEERL-UHFFFAOYSA-N 438.579 4.455 0 1 IIAF [C-]#[N+]c1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(=N)N3)c2)nc1 1772606998 VWEJPIJCLODAAQ-KSSFIOAISA-N 439.344 4.254 0 1 IIAF COc1ccc(Nc2ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)cc1 1857581855 PASHIKRJNWBZHI-UHFFFAOYSA-N 432.933 4.230 0 1 IIAF CC1(C)O[C@@]2([C@@H]3C[C@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)CC[C@H]1[C@](N)(CCO)C2 2356297022 PNLVLSOGXIYPRO-JBUKQTOJSA-N 441.660 4.441 0 1 IIAF CC(C)c1cc(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)on1 12431937 FIUCMSYXIOKVEK-UHFFFAOYSA-N 434.540 4.166 0 3 IIAF Cc1cnc(-n2ncc(C(=O)NCc3ccncc3)c2C(C)C)nc1-c1ccc(F)cc1 11974254 ZKVSGKCINYGATG-UHFFFAOYSA-N 430.487 4.225 0 1 IIAF O=C(NC1CCCCC1)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1 13818767 TYGFNSSTUPFGIG-FQEVSTJZSA-N 444.915 4.187 0 1 IIAF O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccncc1 66123852 XADAKGPPYCKHOU-RUZDIDTESA-N 434.923 4.381 0 1 IIAF CCCCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1 96273275 NLESIRQUFGSNCQ-UHFFFAOYSA-N 432.553 4.367 0 1 IIAF CC(=O)O[C@H]1C[C@H]2[C@](C)(CC[C@H](OC(C)=O)[C@@]2(C)OC(C)=O)c2cc(O)c(C(C)C)cc21 238749567 RYHLIIWRCPVHRD-BDUWWWMKSA-N 446.540 4.445 0 1 IIAF CC[C@@H](C)C(=O)OCC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2 238770890 CJYAEQQZLNLEII-QRRNQCHASA-N 436.589 4.492 0 1 IIAF C[C@]12CC[C@H](S(=O)(=O)O)C[C@@H]1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1[C@@H]1C[C@@H]1[C@]21CCC(=O)O1 261494696 ZHIWICDXDMTIEM-AJMYYAFDSA-N 434.598 4.073 0 1 IIAF world O=C(Nc1nc(Cc2nc3cc(F)cc(Br)c3[nH]2)cs1)c1cccc(O)c1 587019944 UACPUDLLZWMNST-UHFFFAOYSA-N 447.289 4.470 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(S(C)(=O)=O)cc3[nH]1)N2 587033681 ZVNYQRQKXQBOFX-OXFWXOROSA-N 448.595 4.093 0 1 IIAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2c(F)cnc(Br)c2[nH]1 587043889 WQUXVWFAUHAJMP-JTQLQIEISA-N 427.686 4.168 0 1 IIAF CC[C@H](c1nc2c(Cl)c(Cl)cnc2[nH]1)n1cc(I)c(C)n1 587186202 UPCOSPRDUHOIIV-SECBINFHSA-N 436.084 4.374 0 1 IIAF O=C1c2ccc(O)cc2O[C@](Cn2cccnc2=O)(c2ccccc2)[C@@H]1c1ccc(F)cc1 587335897 ILUNUQNHBWGTTR-ZEQKJWHPSA-N 442.446 4.043 0 1 IIAF CN1CCc2c(sc(N)c2[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587376905 YQWCTKQOFOMOSF-RDPSFJRHSA-N 438.524 4.437 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(-c3ccc(F)cc3)nc1-c1cn(C)nc1C)O2 587386470 ZCTPVXSAGFIXLN-JOCHJYFZSA-N 431.471 4.317 0 1 IIAF COc1ccc2c(c1)O[C@@H](c1ccccc1)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C2=O 587456486 WCSAVPIZTUXCBM-PBXQCXKZSA-N 428.440 4.207 0 1 IIAF COc1ccc2c(c1)O[C@H](c1ccccc1)[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C2=O 587456489 WCSAVPIZTUXCBM-WGURPXDASA-N 428.440 4.207 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1ccc(OC(C)C)cc1)CC2=O 587485734 QRXZICYXKXXTIW-RUZDIDTESA-N 440.492 4.125 0 1 IIAF C[C@@]1(c2cn(CC(=O)O)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579999 WMTTXYPEHSXMIU-DHLKQENFSA-N 429.428 4.309 0 1 IIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1cccn1 587584266 ZFGLEBAWDCXKQH-DHLKQENFSA-N 428.444 4.349 0 1 IIAF C[C@H](NC(=O)OC(C)(C)C)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1CCCO 587623077 KLFBVCJXRROTPG-JTQLQIEISA-N 437.338 4.317 0 1 IIAF CC(C)(C)OC(=O)NCCCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656436 KOGNYLKLZWGNEC-UHFFFAOYSA-N 443.450 4.287 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=COc1ccc(Cl)cc12 587697177 MECYTTZBMKLQHK-ZRNGKTOUSA-N 438.680 4.380 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccccc2NC(=O)CCC(=O)O)N1 587743951 QIFHJDDLSQPMNT-XUSGNXJCSA-N 449.320 4.189 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NC(=O)CCC(=O)O)cc2)N1 587746015 YMQRSFCRKUIZTJ-LAJNKCICSA-N 449.320 4.189 0 1 IIAF O=C(c1ccc(O)cc1O)N(Cc1ccccc1)c1ccc(-c2ncccc2CO)cc1 653686897 GNLVOCHLQYWOLY-UHFFFAOYSA-N 426.472 4.499 0 1 IIAF Cc1cc(OC[C@H]2[C@H](O)C[C@@H]3O[C@@H](c4nc(C(=O)O)cs4)CC[C@@H]32)cc(C)c1Cl 653700689 DLFJVOCVUALUNF-TWPTVVAISA-N 437.945 4.408 0 1 IIAF O=C(CNC1CCCCC1)N1N=C(c2cc3ccccc3oc2=O)C[C@H]1c1ccccc1 653727822 LHOYLPYCIKBVIU-QHCPKHFHSA-N 429.520 4.393 0 1 IIAF COC(=O)c1ccccc1Sc1c([C@H]2NCCc3ccc(F)c(C)c32)c(C)nn1C 962371128 GKNSKLLONHJKSS-NRFANRHFSA-N 425.529 4.349 0 1 IIAF CC[C@@]1(c2ccc(OC)c(C)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963153706 WHDGOFSGVDCQJF-KSFYIVLOSA-N 432.542 4.360 0 1 IIAF COc1cc([C@]2(O)CSC(=S)N2Cc2ccc(Cl)cc2)cc(OC)c1OC 1857569633 LSXGKEVNBAVJMO-LJQANCHMSA-N 425.959 4.045 0 1 IIAF NC(=O)c1ccc(-c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)cc(C(=O)O)c2)cc1 1911577018 SJDRLNSOCHDINS-UHFFFAOYSA-N 428.366 4.422 0 1 IIAF O=C1CN(C(=O)c2cc3ccccc3oc2=O)[C@H](c2ccc(F)cc2)c2cc(F)ccc2N1 2456483 TZFZBGBLHUTDGC-HSZRJFAPSA-N 446.409 4.255 0 3 IIAF O=S1(=O)c2c(F)cccc2O[C@H](COc2ccccc2)CN1CCc1ccc(F)cc1 61931224 SHLWFKBDOHURCH-FQEVSTJZSA-N 445.487 4.038 0 3 IIAF O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1 28392115 YEWPTPWIJDMARC-UHFFFAOYSA-N 434.500 4.247 0 1 IIAF CCS(=O)(=O)c1ccc2oc(Nc3ccc(N4C[C@H](C)O[C@H](C)C4)c(F)c3)nc2c1 73295574 HBBPRGGFGKQLJU-OKILXGFUSA-N 433.505 4.118 0 1 IIAF 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ARISZWPMAPYQKW-AWEZNQCLSA-N 439.006 4.309 0 1 IIAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)c(F)ccc3[nH]2)cc1 586940168 WJMZHQRZMFEBFX-JTQLQIEISA-N 426.311 4.208 0 1 IIAF O=C1C[C@H](Cc2nc3cncc(Br)c3[nH]2)c2c(Br)cccc2O1 587003589 MRPPMDFQAHCARA-QMMMGPOBSA-N 437.091 4.118 0 1 IIAF O=C1C[C@@H](c2nc3c(Br)cnc(Cl)c3[nH]2)CN1Cc1ccc(F)cc1F 587147768 BDGZFVVRLMUVJM-SECBINFHSA-N 441.663 4.168 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3ccc(Br)c(F)c3[nH]2)CCC(O)CC1 587237534 SGJXNGHIIDEQFI-UHFFFAOYSA-N 428.302 4.119 0 1 IIAF CCOC(=O)C[C@]1(C[C@@H]2CCCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587361405 YILSYQADAXQVFF-OEOAZWSVSA-N 428.456 4.151 0 1 IIAF C=CN1CC[C@@H]([C@@]2(c3cc(OC)cc(OC)c3)CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587515295 RVOPMBSKLWXPAH-KCWPFWIISA-N 447.531 4.435 0 1 IIAF CCOC(=O)C[C@@]1(COCc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594249 NNDXZLAWNBABLY-OZXSUGGESA-N 448.471 4.263 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCC(=O)N2CCCC2)N1 587765557 KAHLASDTRYTKIP-JLCFBVMHSA-N 447.348 4.213 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2CN(Cc3ccccc3)CCO2)N1 587767748 KMNVYCWBBGSJRC-MPHOGZCYSA-N 433.365 4.239 0 1 IIAF COc1cccc(CCc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c1 587930451 GEXDDBXJIKTIBV-UHFFFAOYSA-N 437.521 4.166 0 1 IIAF C=CC(=O)Nc1ccc(-n2nc(OCCOC)nc2-c2ccc(Cl)c(Cl)c2)cc1 653880661 JRMNOVMWYVGOAQ-UHFFFAOYSA-N 433.295 4.391 0 1 IIAF CO[C@H](C)c1ccc([C@]2(CN)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962959115 RKYYYQWZQREBCZ-MWTRTKDXSA-N 434.502 4.267 0 1 IIAF CC(C)(C)OC(=O)Nc1cccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)n1 963001603 ZLVFAZMDXCVRQV-CXAGYDPISA-N 439.846 4.049 0 1 IIAF COc1cc(C2=C[C@@H](c3ccc(Br)cc3)NC(=S)N2)cc(OC)c1OC 1772601177 LINBQLVZGWTCPX-AWEZNQCLSA-N 435.343 4.035 0 1 IIAF C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)NC[C@H]2C1 1857604216 VNBALIOFUBKVJT-ZDUSSCGKSA-N 438.890 4.029 0 1 IIAF COc1cc2c(cc1OC)-c1nc3ccccc3c(NCCCN3CCN(C)CC3)c1CC2 1857628490 HFMCRPZWSYLEJX-UHFFFAOYSA-N 446.595 4.067 0 1 IIAF CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 4925624 SPCVDRWAFFUROT-OJSPLJLUSA-N 425.529 4.125 0 3 IIAF Cc1ccc([C@H](NC(=O)C2CCN(CCOc3ccccc3)CC2)c2ccccn2)cc1 61902735 RHCWEOLUJZLMSD-SANMLTNESA-N 429.564 4.387 0 3 IIAF c1cc(OCc2ccc3ccccc3n2)cc(OCc2ccccc2OCc2nnn[nH]2)c1 3790885 BFFVXDAFIQWXFI-UHFFFAOYSA-N 439.475 4.485 0 1 IIAF Cc1cc(=O)n([C@@H](C)C(=O)N2CCCc3ccccc32)c2c1c(C)nn2-c1ccccc1 8605079 CNARKGAZNGTHIQ-IBGZPJMESA-N 426.520 4.344 0 1 IIAF Cc1nc(C(C)C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13734617 WQECOURAYRIDKD-UHFFFAOYSA-N 439.523 4.235 0 1 IIAF O=C([C@H](c1ccccc1)C1CCCC1)N1Cc2ncn(Cc3ccccc3)c2C[C@@H]1CO 26980040 NVFZUNWPVQAWLB-ZEQKJWHPSA-N 429.564 4.151 0 1 IIAF CC(=O)N1CC[C@H](C)c2c(C)ccc(CCN3CCN(c4noc5ccccc45)CC3)c21 28528076 ZEBDIAQRPDZLLQ-IBGZPJMESA-N 432.568 4.361 0 1 IIAF COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@H](C)C(=O)O)c3)c3ncccc23)cc1 40836031 OMBSMQLLFJMMRZ-QGZVFWFLSA-N 444.487 4.485 0 1 IIAF CC(=O)N1CCC[C@@H]1c1cc2nc(-c3ccccn3)[nH]c2cc1Oc1ccc(C(N)=O)cc1 43120552 UWOBFBNASCZBDV-JOCHJYFZSA-N 441.491 4.200 0 1 IIAF Cc1cc(C)c(-c2cncnc2N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)c(C)c1 66075265 JYYCJVVBKJPTIH-NRFANRHFSA-N 448.523 4.237 0 1 IIAF COc1cc(/C=C/c2nnc(-c3cc(Br)c(Br)[nH]3)o2)ccc1O 95572523 DYDKGESAOWZXRO-HWKANZROSA-N 441.079 4.474 0 1 IIAF CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)c3ccccc3)cc12 96273886 PYJUFSOZBSGZPK-UHFFFAOYSA-N 427.460 4.462 0 1 IIAF CCOC(=O)[C@@]1(Cc2ccccc2)CCN(C(=O)c2ccccc2)[C@@H]2[C@@H]1C2(Cl)Cl 102963143 RCYHPNSOHVPTPQ-NNMXDRDESA-N 432.347 4.497 0 1 IIAF Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC(C2)CC1C3 103269455 SDMQFEDKMSBZEA-UHFFFAOYSA-N 439.021 4.036 0 1 IIAF COc1ccc(CN2CCN([C@H](c3ccccc3)[C@H](O)c3ccccc3OC)CC2)cc1 169330645 AZNMXICPFVQJIC-KAYWLYCHSA-N 432.564 4.296 0 1 IIAF COc1ccc2cc1-c1cc(ccc1OC)[C@H]1C[C@@H](O)C[C@@H]3CCC[C@H](C[C@H](O)CC2)N31 238731400 VGYYIDCLTXFNGW-YLYPHGCXSA-N 437.580 4.487 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1cccc(C(C)=O)c1 261106229 HLVHSTSMQGWYJR-NRFANRHFSA-N 432.476 4.214 0 1 IIAF Nc1c(-c2nc3nc(Br)c[nH]c-3n2)sc2cc(Br)ccc12 587031950 QVINYUGCLLZNQW-UHFFFAOYSA-N 425.109 4.293 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3c(Cl)c(C(F)(F)F)nn3C)nc2c1 587115854 CHMCVTPYLCDZIZ-UHFFFAOYSA-N 437.603 4.185 0 1 IIAF O=C(c1ccc(COCC(F)(F)F)cc1)c1c(CO)oc2cc(Br)cnc12 587277052 XEJISWQGEOVPPS-UHFFFAOYSA-N 444.203 4.393 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(O[C@H](C)C(=O)N(C)C)c(OCC)c1)CC2=O 587466781 BCXRGLVUOSHYEI-IVZQSRNASA-N 441.524 4.305 0 1 IIAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccc(C[C@@H](N)C(=O)O)cc1)CC2=O 587473635 YTTJYYMNMGAVLB-AJTFRIOCSA-N 445.515 4.208 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/C(=O)O)(c2ccc(F)c(F)c2)N1 587724956 MQDWHJCPMCVLEM-GDQIFOHXSA-N 426.232 4.285 0 1 IIAF Cc1ccncc1[C@@]1(c2cccc(F)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962656212 ABBYPKAUIIUMAE-RRPNLBNLSA-N 441.506 4.468 0 1 IIAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356481162 GBASRNPKZKITEM-FXKYXRAUSA-N 434.661 4.301 0 1 IIAF C[C@@H](CC[C@@H](O)[C@@H](C)CO)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356553003 KOHAQNVGTABZFS-CALYVTQMSA-N 436.677 4.383 0 1 IIAF COc1cc([C@@H]2Oc3c(OC)cc(/C=C/c4cc(O)cc(O)c4)cc3[C@H]2CO)ccc1O 15262347 IAVPPBSOVIMKKR-MIHLAISXSA-N 436.460 4.201 0 1 IIAF CCCCN1CC=C(c2c(CO)c(CO)cc3cc(OCC)c(OCC)cc23)CC1=O 26641767 XAEPFDVBAVYYLP-UHFFFAOYSA-N 427.541 4.038 0 1 IIAF O=C(O)C[C@H](c1c[nH]cn1)N(CCc1ccc(F)cc1)Cc1cnc(-c2ccccc2)[nH]1 28123032 DWJQZIHHRDLINO-JOCHJYFZSA-N 433.487 4.200 0 1 IIAF C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 28821521 BVWYBVKUPUODDY-DWXRJYCRSA-N 447.554 4.292 0 1 IIAF CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)O 40894464 FBNLQTLDGXMFSU-DEOSSOPVSA-N 434.536 4.287 0 1 IIAF CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2c1 73220874 ICGBCZUFVWBFGJ-UHFFFAOYSA-N 431.456 4.402 0 1 IIAF Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)(C)C)c1C 95595400 ZPMKGEHDHOXJKW-UHFFFAOYSA-N 437.544 4.400 0 1 IIAF O=c1[nH]cnc2c(CCNCC3CCCCC3)c3[nH]c(NCc4cccs4)nc3cc12 95920790 YNWRNLSOYRMCNY-UHFFFAOYSA-N 436.585 4.185 0 1 IIAF in-vitro CCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OC)[C@H]1c1ccc2c(c1)OCO2 96917943 QGFSWFUTTLVVSM-HSZRJFAPSA-N 435.476 4.303 0 1 IIAF COc1cc(N2C(=O)C[C@H](C3c4ccccc4-c4ccccc43)C2=O)cc(OC)c1OC 103278093 ANEGBCQPVFHPIJ-HXUWFJFHSA-N 429.472 4.404 0 1 IIAF Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(N2CCc3nc(N)ncc3C2)c1 169710101 LYMPBMGKFUQEMN-UHFFFAOYSA-N 427.430 4.201 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@@H](/C=C\C(F)(F)F)C2 195376415 IWSZRDMRWOHUTO-ICRGJGBNSA-N 431.867 4.248 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cccc(C(C)(C)O)c1 261123423 JWAZMCCDVSNFJQ-NRFANRHFSA-N 448.519 4.239 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3cnncc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587056845 SCXCHSQUMSAMRL-KRWDZBQOSA-N 430.295 4.225 0 1 IIAF O=C(O)CCN(CCc1nc2cc(Cl)cc(Br)c2[nH]1)Cc1ccccc1 587193877 UPBSFGCYLYGACW-UHFFFAOYSA-N 436.737 4.498 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(C[C@H](NC(C)=O)c3ccc(C)cc3)nc2c1 587207790 WARVGNMDCYRFPW-KRWDZBQOSA-N 444.329 4.230 0 1 IIAF CC(C)Oc1cc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2cc1Br 587225725 RZZNLGDCPFJRAM-CYBMUJFWSA-N 432.318 4.196 0 1 IIAF C[C@@]1(c2ccc(N3CCOCC3)c(N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344328 NKGGPTGYRFOUJV-RSXGOPAZSA-N 448.494 4.224 0 1 IIAF CCOC(=O)C[C@]1(C[C@H]2CCCO2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361407 YILSYQADAXQVFF-XANCMCCPSA-N 428.456 4.151 0 1 IIAF COc1cc2c3c(c1)O[C@](c1c(N)sc4c1CCCC4)(c1c(C)nn(C)c1C)[C@@H](C2)C3=O 587454359 WKLNVELLNVOYNJ-GKVSMKOHSA-N 449.576 4.259 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)c2c(C)cc(Br)cc21 587456984 CXDNYOKRCSIJBN-NRFANRHFSA-N 430.298 4.253 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)C[C@H]1F)CC2=O 587471703 MKANZZBXJJEPOS-QPPBQGQZSA-N 427.472 4.429 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc3cnc(Br)cn23)N1 587679567 GIIOWYFFJQDZGV-PWJLMRLQSA-N 440.114 4.017 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]c3ncc(Br)nc23)N1 587685990 VCSUGNHDYKYPDL-UOWDBTKRSA-N 440.114 4.246 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OC)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587725482 QJTSSQDBAJJIRR-PRWKNARSSA-N 440.284 4.077 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Cc3nc(O)c(C(=O)O)cc32)N1 587778934 OZCLHNURQVKGHK-LADRHHBVSA-N 449.320 4.137 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(/C=C\C(=O)O)=COc1ccccc12 587840940 KTCSDDKDTIZURD-NDGMQAMYSA-N 430.273 4.283 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(CN3CCOCC3)s2)N1 587848321 NRGIVSLUIGOARO-BLVKFPJESA-N 425.367 4.106 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(C34C[C@H]5C[C@@H](CC(OC(C)=O)(C5)C3)C4)nc2c1 587951376 ZCZBZWQFTHDCMH-QQRKTFAASA-N 447.329 4.266 0 1 IIAF CN1CCCCN(C(=O)c2cccc3ncccc23)CCOc2ccc(Cl)cc2C1=O 618018260 WWCBAOWFKHVDBF-UHFFFAOYSA-N 437.927 4.275 0 1 IIAF COC(=O)C[C@@]1(c2ccc(F)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962626497 GYQGKXBDQNWUGN-SHQCIBLASA-N 430.523 4.379 0 1 IIAF COc1cc2c(cc1OC)[C@@](c1ccc(F)cc1)(c1ccccn1)NCC21CCOCC1 963197178 YNJFATROVFTRFU-SANMLTNESA-N 434.511 4.181 0 1 IIAF CN1CCc2c(Br)cccc2[C@H]1c1sc(N2CCC(=O)CC2)nc1Cl 963289441 NCJNXJQTEOPOAX-HNNXBMFYSA-N 440.794 4.306 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CCNc2nc(C)ccc21 963904805 SXBKELQFOHEJAQ-IQGLISFBSA-N 437.540 4.394 0 1 IIAF Cc1ccc(NC(=S)N2CCN(c3nc(=O)c4cc(Cl)ccc4s3)CC2)cc1 1772613749 PZLLWUYWEDDQNS-UHFFFAOYSA-N 430.986 4.137 0 1 IIAF NC(=O)[C@@H](c1ccccc1)N(Cc1cccc(OC(F)(F)F)c1)C(=O)c1ccccc1 1772644877 GIYQDBXBEHGMQQ-HXUWFJFHSA-N 428.410 4.454 0 1 IIAF CCn1c(=O)n([C@@H]2CCN(C[C@@H]3CCC[C@H]4CCCC[C@@H]43)C[C@H]2CO)c2ccccc21 1857556354 JMVNKFRXSAUTBR-OOYIDZMOSA-N 425.617 4.285 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H]([C@@H]2C[C@H]3CC[C@@H]4CCC[C@@]45CC[C@H]3[C@H]5N2)[C@@]2(O)C[N@@]12 2356370423 QIQRNBJDMZNOOL-VBABFSEZSA-N 434.624 4.332 0 1 IIAF C[C@H](C=C1C(=O)N[C@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 2356574900 SQXOACQRLIPUKW-BWZBUEFSSA-N 445.001 4.230 0 1 IIAF C[C@@H]1C[C@H](O)[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](NC=O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 2356711900 FFBKXNVIQQUUJG-WWASNJHNSA-N 442.688 4.459 0 1 IIAF Cc1cc(NC(=O)C[S@](=O)c2cn(Cc3cccc(Cl)c3)c3ccccc23)no1 61947082 FOCOFLINVBNUNP-GDLZYMKVSA-N 427.913 4.386 0 3 IIAF O=c1c(-c2cccnc2)nc2ccccc2n1[C@@H](c1ccccn1)c1nc2ccccc2[nH]1 95604025 XIQWOOBWCMRUPK-DEOSSOPVSA-N 430.471 4.368 0 3 IIAF O=C(C(c1ccccc1)c1ccccc1)N1Cc2ncn(Cc3ccccc3)c2C[C@@H]1CO 26981242 AZBFZNAFWMCMQD-XMMPIXPASA-N 437.543 4.009 0 1 IIAF CCOC(=O)N1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc(Cl)ccc32)CC1 27745189 JBQCTYXDVWBWBL-UHFFFAOYSA-N 443.906 4.284 0 1 IIAF CCCC[C@@](C)(O)C/C=C/[C@H]1[C@H](SCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28010594 KHXGKVMTFFQZLH-DSWNQUCJSA-N 440.646 4.463 0 1 IIAF C[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2ccc(CP(=O)(O)O)cc2)C1=O 28820327 UYKVQHHCQJFSCS-KRWDZBQOSA-N 434.432 4.137 0 1 IIAF COC(=O)CC/C=C\CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C[C@@](O)(/C=C/C1=CCCC1)CF 29472630 XEHCYTBNZDILIX-IYGVSDTKSA-N 434.548 4.156 0 1 IIAF CCOC(=O)c1oc2c(c1C)C(=O)C[C@@H](CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2 40430932 AKMIHZSKBZGYES-MRXNPFEDSA-N 441.499 4.244 0 1 IIAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccc(F)c2)C1)N1CCCC1 72177821 YGPFKAKIRJHMEB-UZUQRXQVSA-N 444.510 4.401 0 1 IIAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)NCc3ccccc3N)cc2)co1 82069738 NUXFJWVNOGSOKO-UHFFFAOYSA-N 440.503 4.092 0 1 IIAF COc1cccc(OC)c1CNc1ncc(C(=O)N2CCCC2)c(-c2cccc(C)c2)n1 82145997 INIZGPNEZCHRPV-UHFFFAOYSA-N 432.524 4.317 0 1 IIAF Cc1nn(Cc2ccccc2N(C)C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl 95565316 QTZNGCQHSBZVCY-UHFFFAOYSA-N 428.939 4.266 0 1 IIAF Cc1cc(O[C@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc2n1 118731877 DSCYKMLLTNUFDH-MOPGFXCFSA-N 427.508 4.196 0 1 IIAF C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)C1 141540606 RRYVMXZRMQEAHZ-AWEZNQCLSA-N 442.878 4.340 0 1 IIAF CN(C)c1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694971 CSCQYKSWRGHIBK-YADHBBJMSA-N 445.519 4.296 0 1 IIAF CC(C)(C)OC(=O)N1CC2CC1(C(=O)N1CC[C@@]3(C)c4cccc(O)c4C[C@@H]1C3(C)C)C2 201104588 NDGSZBBDIKNQFV-NWIWXDCESA-N 440.584 4.233 0 1 IIAF C[C@@H](CN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O)c1ccccc1 223894857 UVLAZDDPPIMVMO-FPOVZHCZSA-N 436.577 4.221 0 1 IIAF O=c1cc(CO)oc([C@@H]2C=C(c3ccccc3Br)Oc3ccccc32)c1O 299858203 DISRQWBTAGEEKO-OAHLLOKOSA-N 427.250 4.166 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cncc(Cl)c3[nH]1)C(=O)OC2 586915981 SYKYTVNWDUCHFM-WCIBSUBMSA-N 427.888 4.426 0 1 IIAF O=S(=O)(NCCc1nc2cc(Cl)c(Cl)nc2[nH]1)c1c(Cl)cccc1Cl 586943157 PJLLSHNUIFDVQM-UHFFFAOYSA-N 440.139 4.093 0 1 IIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Cl)cc(Cl)c2[nH]1 586945772 LOLLMFVWWSDXPD-ZDUSSCGKSA-N 440.352 4.302 0 1 IIAF CS(=O)(=O)c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1 587165789 FGRAMQDDEGECKI-UHFFFAOYSA-N 426.498 4.073 0 1 IIAF C[C@@]1(c2ccc(S(C)(=O)=O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333902 OAMULIIWDVPUJZ-GGAORHGYSA-N 444.455 4.348 0 1 IIAF COC(=O)[C@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336361 TWVCKPJQUNZEPP-NZQKXSOJSA-N 428.362 4.237 0 1 IIAF Cc1nn(C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1Br 587539751 JECJFEWRFQFNKR-LAUBAEHRSA-N 443.297 4.389 0 1 IIAF C[C@H]1Nc2ccccc2[C@@]2(C1=O)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961773095 DDWTVDAQGCXQNT-AKJBCIBTSA-N 433.552 4.465 0 1 IIAF COc1ccc2c(c1OC)[C@H](c1cc3c(O)ncc(Br)c3o1)N(C)[C@H](C)C2 962627953 NSIFXIFWWWLBIO-QGHHPUGFSA-N 433.302 4.279 0 1 IIAF CCOc1cc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc(Cl)c1O 962701307 QSCFIGKIMMEWCD-GDBMZVCRSA-N 433.785 4.291 0 1 IIAF CC1=C(Oc2ccc(F)cc2)[C@]2(NCCc3c(C(=O)O)cccc32)c2ccc(O)cc2O1 963132434 PZBQGPDMLFPQRC-RUZDIDTESA-N 433.435 4.322 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cc(Br)c(Br)o1 963602650 AJDNNKMSDCFGTP-GLEZIHRCSA-N 431.124 4.445 0 1 IIAF Fc1ccc([C@]2(c3nc[nH]n3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1 963830456 ATMREJLFYPDDHT-SANMLTNESA-N 439.494 4.442 0 1 IIAF C[C@@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(Cl)ccc34)CC2)CC1 1772593487 NSDNFDRCTHNFLQ-MBOZVWFJSA-N 448.007 4.497 0 1 IIAF Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCC[C@@H](C)C3)n2)c1 1857534505 OUZUTBZNSQTLSI-OAHLLOKOSA-N 438.553 4.488 0 1 IIAF CC[C@H]1C(C(N)=O)=C2C(OCC(=O)O)=CC=CN2/C1=C\c1ccccc1Cc1ccccc1 27184953 QOMNZRFLYGOFII-NCJDQSJGSA-N 442.515 4.212 0 1 IIAF CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(C)C 29216600 BQOKFWQTKSZIMZ-GCJKJVERSA-N 443.588 4.029 0 1 IIAF C[C@H]1CC[C@H](C)N1CCCCCN1C(=O)[C@@H](c2cccc(C(=N)N)c2)Oc2ccccc21 36107625 CYMDODRBHNOOOT-AXHZCLLHSA-N 434.584 4.480 0 1 IIAF COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NCc3ccccc3)c2cc1OC 40900298 KQYAYTBFGHBGOP-UHFFFAOYSA-N 447.583 4.324 0 1 IIAF C[C@H]1CN(c2ccc(C(=O)NCC3CC3)cc2NC(=O)OCc2ccccc2)C[C@H](C)O1 45167989 HNUYHIFUZABYAN-ROUUACIJSA-N 437.540 4.189 0 1 IIAF c1ccc(Cn2nnnc2[C@H](c2ccc3occc3c2)N2CCCN(C3CCC3)CC2)cc1 58592120 HUDWMNWXZIMODJ-VWLOTQADSA-N 442.567 4.117 0 1 IIAF O=C(N[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1nnc(-c2ccccc2)o1 70463123 BYELUCYOXPYOJA-QGZVFWFLSA-N 428.279 4.411 0 1 IIAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(CN)c1 72170642 KTPQPAGLITZOAF-UHFFFAOYSA-N 435.268 4.224 0 1 IIAF CCCCOCCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085579 WBJKQOLDANTQHX-QFIPXVFZSA-N 436.508 4.459 0 1 IIAF CCOC(=O)CCCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 82152285 IVJITFLZWWSRAH-UHFFFAOYSA-N 439.534 4.307 0 1 IIAF C[C@H]1C[C@H]1C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1 96285136 PNHSOZBQFDQOOQ-WMLDXEAASA-N 425.451 4.088 0 1 IIAF CC(=O)Nc1ccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)cc1 114773156 CSENHTRXXUBTOU-UHFFFAOYSA-N 429.480 4.203 0 1 IIAF CC1(C)C[C@H](NC(=S)Nc2cccc(Cl)c2)c2cc(NS(C)(=O)=O)ccc2O1 169339981 RNYFFZZFUMRQFO-INIZCTEOSA-N 439.990 4.300 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](N(C(=O)c2ccc(-c3cnco3)cc2)C2CC2)[C@H](F)C1 210918764 AFHFFFFBCSAHRO-MOPGFXCFSA-N 429.492 4.294 0 1 IIAF N=c1n(CCCOc2ccc(Cl)cc2Cl)c2ccccc2n1CCN1CCCC1=O 299821038 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COC(=O)[C@@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587756799 MFPPWVGVQQVQJX-QKVFXAPYSA-N 431.305 4.031 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)N3CCCC3)cc2)N1 587765951 LHWMBIDMPBZHCZ-RCDICMHDSA-N 447.348 4.213 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1COC[C@@H]2CN(Cc2ccccc2)C1 587777035 YSADKAXRKBPTGO-RTNRFSENSA-N 445.376 4.096 0 1 IIAF CCOC(=O)C[C@]1(c2sc(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587855600 WWWUORUNLVCGIW-DGIBIBHMSA-N 441.366 4.393 0 1 IIAF CC(=O)Oc1ccc([C@]2(C)c3ccsc3CCN2Cc2cccn2C)cc1OC(C)=O 962374174 OLNSKTRYEJUGPH-XMMPIXPASA-N 438.549 4.259 0 1 IIAF COc1ccc2c(c1OC)[C@@]1(CCc3cc(I)ccc31)N(C)[C@H](C)C2 962570071 HPVMRTAHACTWAR-ASSNKEHSSA-N 449.332 4.375 0 1 IIAF C[C@@H]1C[C@@H]1Nc1nc2cnncc2nc1N1CCC([C@@H](F)c2ccc(F)cc2F)CC1 1857562299 PKDNLNDFAUCPDP-GIJMVEMTSA-N 428.462 4.446 0 1 IIAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@@H]2[C@@H]1O 2356310661 BJTTWKROHZIMGX-AAJCLJKYSA-N 444.591 4.006 0 1 IIAF C[C@H](CCCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356344805 FHMZFRKIYGFIOX-AGTWRFKPSA-N 446.625 4.155 0 1 IIAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)[C@@H](O)C[C@@]45C[C@]35CC[C@]12C)N(C)C 2356546392 KQPMIGNYSJUHRD-ZXGFHODZSA-N 444.704 4.023 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@@H](C)CN(C)C 4296690 RNGHQODBKOAGHU-FSJXIACGSA-N 447.938 4.036 0 1 IIAF CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCCC2)cc1 14974875 UDDPLCHZKDHZOM-UHFFFAOYSA-N 441.915 4.419 0 1 IIAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4cc(Cl)ccc43)CC1)C(=O)C2 27309355 ZYOXZMGBJXJXRX-UZUQRXQVSA-N 434.001 4.426 0 1 IIAF O=CNc1cc([C@@H](O)CNCCc2cccc(OCCCCc3ccccc3)c2)ccc1O 28382557 QFBJPKMEGRWYBI-MHZLTWQESA-N 448.563 4.228 0 1 IIAF Cc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1 28656332 YLBQHEDWGXARHK-UHFFFAOYSA-N 435.491 4.101 0 1 IIAF C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 34479237 KOENTJDEVKCAQH-MRXNPFEDSA-N 426.513 4.207 0 1 IIAF O=c1[nH]c2c(c(=O)[nH]1)[C@H](c1ccccc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 40953097 SCDFPLSRRWVXQF-LJQANCHMSA-N 433.471 4.153 0 1 IIAF CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc1 43062862 ZOSPQVHJKQIQSQ-UHFFFAOYSA-N 429.488 4.320 0 1 IIAF COc1cc2nc(NCCc3ccc(F)cc3)nc(NC[C@H]3CCCO3)c2cc1OC 82125495 ITJCNCWFAOKCGU-QGZVFWFLSA-N 426.492 4.032 0 1 IIAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185513 GUSKBHIMJXESAP-UHFFFAOYSA-N 438.894 4.034 0 1 IIAF CCCCN(CCCOc1ccccc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 84709230 LAYOVNOCFFRMRJ-XMMPIXPASA-N 444.526 4.015 0 1 IIAF CC[C@H](C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2cccnc2C)c1C 95593283 CLTOWTVAGYCVSY-WMLOPIRWSA-N 437.544 4.400 0 1 IIAF COc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccccc3OC)cc2)c1 100105936 ODTAJRYFFBNETE-FVRPBGSPSA-N 429.520 4.343 0 1 IIAF CCCCc1c(C)[nH]c2c1C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 100794329 BTCOKWCUDKSNMX-OAHAWELDSA-N 434.580 4.070 0 1 IIAF CCCn1c(=O)c2nc([C@H]3CC[C@H](COCc4ccccc4)CC3)[nH]c2n(CCC)c1=O 101058474 LIHIDLZRLXNKCU-BGYRXZFFSA-N 438.572 4.197 0 1 IIAF COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)NCc3ccc(F)cc3)ccc2c1=O 103028216 UMPNFIWOANXHAX-UHFFFAOYSA-N 449.507 4.185 0 1 IIAF O=C1OC[C@H](C2CCCCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 165281125 CRWHTPKFVKQNPZ-LJQANCHMSA-N 447.474 4.226 0 1 IIAF Cc1nc2c(c(-c3ccn[nH]3)n1)C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 219510167 IKDSIXDWHJJKMA-JTQLQIEISA-N 435.837 4.434 0 1 IIAF C[C@H](Nc1nc(F)cc(N2C(=O)OCC2(C)C)n1)c1nc(-c2ccc(Cl)cc2)no1 222609763 OUHDAETVUXMOOI-JTQLQIEISA-N 432.843 4.227 0 1 IIAF O=[S@@](Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)C(c1ccccc1)c1ccccc1 586961881 YOZNNIQEDPVJAG-YTTGMZPUSA-N 445.588 4.433 0 1 IIAF O=C1c2ccc(O)cc2OC2(CN(C(=O)OCc3ccccc3)C2)[C@@H]1c1ccc(F)cc1 587344317 NHWSRLNWPJNYMG-JOCHJYFZSA-N 433.435 4.281 0 1 IIAF CCc1c(CC(=O)N[C@H]2CCOC2=O)nc2c(oc3ccccc32)c1-c1cccc(OC)c1 587362760 MQPZQTOCZDDNIY-IBGZPJMESA-N 444.487 4.193 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CS(C)(=O)=O)(c1ccc(C(F)(F)F)cc1)CC2=O 587464537 SFYWYZUZHHYWFI-FQEVSTJZSA-N 442.455 4.269 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCCOCCOCCOC)cc1)CC2=O 587483633 RONGXKGSNPJYKB-DEOSSOPVSA-N 444.524 4.110 0 1 IIAF O=C(O)CC[C@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554746 FFAKVYLEOALPEU-NZQKXSOJSA-N 426.371 4.392 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587721900 RMOFULULUTXNDG-MGNBDDOMSA-N 430.268 4.072 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cncc(I)c2)N1 587731113 HKAJULVFDDXZMU-ANRSDYALSA-N 447.089 4.211 0 1 IIAF COc1ccc([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587740392 JSQQUWVSKMTOAP-QYBFUSSGSA-N 449.364 4.459 0 1 IIAF Cc1[nH]c(-c2ccco2)nc(=O)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587775962 VIDQUPCXBJZVTO-CFMSYZGJSA-N 432.293 4.038 0 1 IIAF Cc1ccncc1[C@@]1(c2cccc(C(F)(F)F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962916226 CEJZSDUMFLFRDV-SIKLNZKXSA-N 430.401 4.439 0 1 IIAF CC1CC(=O)C(C[C@]2(c3ccc(-c4ccccc4)cc3)c3nn(C)cc3CCN2C)C(=O)C1 963955595 QRBJXBWQMISWTC-IBQGQNJCSA-N 441.575 4.393 0 1 IIAF COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1ccc(OC)c(OC)c1OC 1857582583 UHXRTHDXFBXBJS-DCXZXJRMSA-N 444.480 4.008 0 1 IIAF CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1 1857610401 ZSDNLFAQBBJCBR-QGZVFWFLSA-N 434.327 4.062 0 1 IIAF O=c1c2c([nH]c3ccccc13)[C@H](c1ccc(Br)s1)N(c1ncccn1)C2 1857754847 IDSGILLMBKJMHE-KRWDZBQOSA-N 425.311 4.252 0 1 IIAF O=C(Nc1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)nc1)c1cccc(Cl)c1 1911570922 WDEBRZXZAXYXPK-UHFFFAOYSA-N 425.847 4.033 0 1 IIAF O=C1CCN(CCc2ccccc2)CCN1[C@H](COc1ccccc1)Cc1ccccc1 12474790 LNFIOWKUVKUCNC-SANMLTNESA-N 428.576 4.454 0 3 IIAF O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870494 IBZZLBNRJHFDHX-LJQANCHMSA-N 441.944 4.033 0 3 IIAF CSc1ccccc1C(=O)[C@@H]1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 13596446 DFKCKOFQOFLWAQ-LJQANCHMSA-N 435.593 4.301 0 3 IIAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)c1OC 767238 KLOSUYKOWCLNKV-RDGATRHJSA-N 430.504 4.155 0 1 IIAF CCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(F)cc4Cl)c(C)c23)CC1 2931459 GMXYZYSRXIACBZ-UHFFFAOYSA-N 433.940 4.186 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC[C@@H]2NC(=O)Nc2cc(Cl)ccc2Cl)cc1 3253454 JCJQRJCEUSOOMW-QGZVFWFLSA-N 428.341 4.234 0 1 IIAF CN(Cc1ccccc1)C1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 26183323 ZHPQQZJJWUOHFA-QFIPXVFZSA-N 446.574 4.226 0 1 IIAF COCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 28901023 RSIUAJHRAOKMFS-UHFFFAOYSA-N 446.486 4.173 0 1 IIAF CC1(C)C[C@H](N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C(=O)O1 29040622 MELICPULJWKHGK-ROUUACIJSA-N 441.471 4.044 0 1 IIAF Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CCN(Cc3cccc(F)c3F)C2)no1 45188793 CVYXKRZNBJASOM-LJQANCHMSA-N 438.478 4.151 0 1 IIAF c1cc(OCCN2CCCCC2)ccc1COc1ccc([C@H](Nn2cnnc2)C2CC2)cc1 96938102 QSNKPYAFYVFGRW-AREMUKBSSA-N 447.583 4.417 0 1 IIAF CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)c(C)c1 110765117 LXCQVSBHUXSNQV-YADHBBJMSA-N 432.451 4.084 0 1 IIAF CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CO)c(CC)c3)no2)cnc1CC(C)C 142837532 MFDFFWUZGMXSCX-NRFANRHFSA-N 439.556 4.162 0 1 IIAF CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3CCC)nn2-c2ccccc2)c1 169707217 GGNBEOULBQVDFZ-JOCHJYFZSA-N 431.540 4.234 0 1 IIAF Cc1[nH]c2cn(CC(=O)N3CCCCC3)c(=O)c-2c(-c2ccc(Cl)cc2Cl)c1CN 169730457 ZCMLUHQCGJUOES-UHFFFAOYSA-N 447.366 4.035 0 1 IIAF CN(c1ncc2cc(F)ccc2n1)[C@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1 203539098 CEWBFBFOCXBKSB-INIZCTEOSA-N 438.890 4.455 0 1 IIAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)cc1 586937939 SGVIPNZFDLTVSO-VIFPVBQESA-N 443.754 4.118 0 1 IIAF O=S(=O)(Cc1nc2c(Cl)cnc(Cl)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950937 MVDRANKZAYZRCF-UHFFFAOYSA-N 440.356 4.197 0 1 IIAF Clc1cccc(-n2nc(-c3nc4ccc(-n5cnnn5)cc4[nH]3)cc2-c2ccco2)c1 587068366 SYNGIEZVYYRVLS-UHFFFAOYSA-N 428.843 4.305 0 1 IIAF CCOC(=O)C[C@]1(C[C@H]2CCCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587361406 YILSYQADAXQVFF-OUOWLKGYSA-N 428.456 4.151 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1ccc(-n4ccnc4)c(Br)c1)[C@@H](C2)C3=O 587412623 JIMOSPRCJFFKJJ-YCRPNKLZSA-N 425.282 4.306 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(C)n(C[C@@H]4COc5ccccc5O4)c1C)[C@@H](C2)C3=O 587432614 XIBDMZMBORVVGW-ZTEVPRNISA-N 431.488 4.442 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C[C@](C(=O)C(C)C)([C@H](C)CC(=O)O)CC[C@H]1C)[C@@H](C2)C3=O 587448541 DRPITIXMYJGSEL-CGCIFSGVSA-N 428.525 4.324 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C/C1=C/N(C)C)CC2=O 587478850 UDTPRKNKQYHKJX-TZSZMTFGSA-N 430.545 4.135 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2c(cc1OC(F)F)OCO2 587554955 JYGYVIBRWWDFPC-NQIIRXRSSA-N 428.343 4.425 0 1 IIAF CCOC(=O)C[C@@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598027 AFCILHFFUDVHHY-RDGATRHJSA-N 434.444 4.211 0 1 IIAF COc1cccc(OCc2ccc(-c3nc4c(S(=O)(=O)N(C)C)cccc4[nH]3)cc2)c1 587780941 ABCZDCCYCFKBOZ-UHFFFAOYSA-N 437.521 4.068 0 1 IIAF CCOc1cc(CC(C)=O)c(OCC)n1-c1nn(COc2ccccc2F)cc1Cl 587946277 TZGLZTBVKZUXSY-UHFFFAOYSA-N 435.883 4.432 0 1 IIAF O=C(Cn1cccc(NCc2ccccc2)c1=O)NCCc1ccc(Cl)cc1Cl 653710309 SQQFZRWVMLCPIT-UHFFFAOYSA-N 430.335 4.126 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1nccn1C(C)C)N2C(=O)OC(C)(C)C 962711487 PJSSEBHWCIZWJU-YADARESESA-N 443.519 4.344 0 1 IIAF C[C@@]1(CC(=O)Nc2nc3ccccc3s2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962729663 IWPYLNXZLBSHMZ-QRWLVFNGSA-N 433.455 4.186 0 1 IIAF C[C@]1(c2ccc3c(c2)CCC(=O)N3)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963187351 DDUJBODPCNEHSE-MGPUTAFESA-N 438.833 4.106 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccoc2)c1 1772658115 SURIPNCYRDVBOE-MRXNPFEDSA-N 433.386 4.064 0 1 IIAF Nc1cccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)c1 1857572354 RFVNIFGLDMHDLG-UHFFFAOYSA-N 439.519 4.349 0 1 IIAF COc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c(C)c1 1857753857 RNOZYRXFDFHXAN-UHFFFAOYSA-N 440.517 4.416 0 1 IIAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@@H]2[C@@H]1O 2356321141 QYGMSQVFVWORLE-HIMUFMBCSA-N 432.649 4.133 0 1 IIAF CC(C)(O)CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3 13411960 XUHTYQLVSNYQKM-UHFFFAOYSA-N 438.476 4.465 0 1 IIAF biogenic O=C(O)C[C@@](O)(CSCCCCCCc1ccccc1Cc1ccccc1)C(=O)O 13758305 QPLDUSVASGSHTH-XMMPIXPASA-N 430.566 4.404 0 1 IIAF CCN(CCCCOC(=O)c1ccc2c(c1)OCO2)[C@H]1CCc2cc(OC)ccc2C1 28765385 YCHDTRCUVPRBMJ-NRFANRHFSA-N 425.525 4.240 0 1 IIAF COc1ccc(Cl)c(C2=Cc3cnc(Nc4ccc(F)cc4)nc3N3CCC(=O)N23)c1 36187656 JSBLXSLYBHZFGQ-UHFFFAOYSA-N 437.862 4.487 0 1 IIAF CCOc1cc(OCC)nc(NC(=S)NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)n1 40879645 KEBSUBNRBRTCHK-QGZVFWFLSA-N 436.965 4.180 0 1 IIAF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@@H](O)[C@@H]4[C@@]3(C)[C@H](O)C[C@@H]12 71319077 YMYZEYRNPFVYQM-UPFWHWMBSA-N 446.628 4.461 0 1 IIAF in-vitro CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@@H](F)C4)n3)cc2)C1=O 72123565 PJQIWZIEDVJZJS-OAQYLSRUSA-N 438.547 4.103 0 1 IIAF CCC[C@H](Oc1cnn(-c2ccc(OC)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 82158025 SQCZTJQIJYOJOI-QFIPXVFZSA-N 437.496 4.006 0 1 IIAF CCc1cc(=O)c2ccc(OC(C)C)c(COC(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 101993641 ASAFOIKMKDTOTP-JWQCQUIFSA-N 442.508 4.308 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(C)cc2)[C@]12C(=O)Nc1ccccc12 136082456 YDIIWILSHFBNBM-UMFSSWHCSA-N 428.488 4.310 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(F)c2)[C@]12C(=O)Nc1ccccc12 141126946 KVAGGNIIMMROJC-SLSDLSHTSA-N 432.451 4.140 0 1 IIAF CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)c4ccccn4)CC3)ccc12 147346993 IADFBSCQIYSWGR-UHFFFAOYSA-N 429.549 4.105 0 1 IIAF Cn1cc(-c2cncc(Oc3cccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)c3)n2)cn1 473083940 DJYWRQSMWCFDQX-UHFFFAOYSA-N 433.472 4.021 0 1 IIAF N[C@@H](N=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587141167 YPBVPBQQMGBVEG-IBGZPJMESA-N 443.435 4.033 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cccc(N)c5C(=O)O)[nH]c4c3)o2)cc1 587251137 ZTZJDRVMRKXNOD-UHFFFAOYSA-N 427.420 4.236 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C1CCOCC1)([C@H](C)NC(=O)OC(C)(C)C)CC2=O 587467564 BBXDHKUILILQPB-IZHWHUGBSA-N 433.545 4.389 0 1 IIAF C[C@@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)n1cc(Br)cn1 587656917 LNIOJAXAAJDQDQ-LBPRGKRZSA-N 441.260 4.063 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cccc(Br)c12 587678451 CKUSMODADIZLFA-WNWIJWBNSA-N 440.110 4.081 0 1 IIAF CC(=O)N1CC[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(F)cc2C1 587729879 ICXGQSAINZUERM-GTJPDFRWSA-N 435.312 4.257 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1 587764719 AXGQNDPZGVKQOC-YFBJXHJSSA-N 425.342 4.347 0 1 IIAF CCOC(=O)C1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2O1 587838158 AWAUENUEFAWRKK-LAJNKCICSA-N 432.289 4.205 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(CN3CCSCC3)o2)N1 587855476 JEOFAXFGRNSNJQ-BUXKBTBVSA-N 425.367 4.354 0 1 IIAF CC[C@@]1(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CC(=O)c2ccccc2C1 587962197 VRSYTDCIRBUOFM-VWLOTQADSA-N 427.508 4.390 0 1 IIAF O=C(O)c1cc(Cl)c([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c(Cl)c1 962626564 BVFYOZANSLWNBH-PGRDOPGGSA-N 445.302 4.428 0 1 IIAF COc1cccc2cc3c(nc12)[C@@H](c1ccc(-n2cccn2)c(Br)c1)NCC3 963049908 WEVSRRBOYPQZHR-OAQYLSRUSA-N 435.325 4.427 0 1 IIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](C(=O)O)(c2ccc(Cl)s2)N1 963190040 NQHHMLLSVSFJFF-ZUZCIYMTSA-N 440.226 4.001 0 1 IIAF CC(C)n1cc(C(=O)c2cc(NC(=O)Cc3ccc(Cl)cn3)ccn2)c2cnccc21 1772629659 HZGCERJDEYTLBM-UHFFFAOYSA-N 433.899 4.473 0 1 IIAF COc1cccc(/C=C/C(=O)NCc2ccc(OCc3nc(C)c(C)nc3C)c(OC)c2)c1 1857541827 MJXZXWAPTKIPDR-ZRDIBKRKSA-N 447.535 4.328 0 1 IIAF CCn1cnc2c(-c3ccc(F)c(Oc4cccc(S(=O)(=O)CC)c4)c3)cnnc21 1857556821 BWHFICYJONCVGZ-UHFFFAOYSA-N 426.473 4.238 0 1 IIAF CC(C)=CC[C@@H]1C(=O)c2c(O)cc3c(c2O[C@@H]1c1ccc(O)cc1O)C=C[C@](C)(CO)O3 1857597074 QGJYJHJRSGFXRO-WQWSHVPRSA-N 438.476 4.249 0 1 IIAF Cc1sc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)c(C(N)=O)c1-c1ccc(C(C)C)cc1 13139624 ZDOJDOMDUGTWHV-NBMJBFSESA-N 438.549 4.407 0 1 IIAF CC(=O)Nc1ccc2c(c1)N(Cc1c[nH]cn1)CCN(C(=O)c1cccc3ccccc13)C2 13803067 FNXIXJILFJKPEW-UHFFFAOYSA-N 439.519 4.184 0 1 IIAF O=C(O)C[C@H](NC(=O)CCCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1 13817638 YBFKWPJDYFKQMV-QHCPKHFHSA-N 446.551 4.423 0 1 IIAF CCOC(=O)N(CC(=O)O)C(=O)c1c(Cl)ccc2c(C(F)(F)F)c(OC)ccc12 13823617 CXJAYMWIQKICFL-UHFFFAOYSA-N 433.766 4.204 0 1 IIAF CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C[C@H](C(C)(C)O)O2 15205922 KXECQYMKLPLCEV-LJQANCHMSA-N 438.476 4.160 0 1 IIAF biogenic COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@H](COC)Cc1cc(OC)c(OC)c(OC)c1 15271997 KEVXWQLHGVBCQZ-UXHICEINSA-N 448.556 4.040 0 1 IIAF biogenic COc1ccc([C@@H]2Sc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27745484 NFZYSDWLIOQBHJ-RTWAWAEBSA-N 448.972 4.022 0 1 IIAF Cc1nc2nc(C(=O)Nc3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1CN 58506137 CGSRJSMKGGALNH-UHFFFAOYSA-N 427.295 4.118 0 1 IIAF Cc1nc(NCCCO)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 84616204 HWRFEBLGDJTYHJ-BJMVGYQFSA-N 446.429 4.283 0 1 IIAF Cc1cnc(Nc2cccc(F)c2C)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 89469343 HQJGMAHNUOBUDJ-JOCHJYFZSA-N 445.498 4.012 0 1 IIAF Cc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(/C=C/c2ccccc2)cc1 100092571 RUNCBLUIMDDAAP-YONSNLSASA-N 430.573 4.294 0 1 IIAF CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137720875 GAVMUEBNINHFDC-LMJMKTBXSA-N 436.677 4.381 0 1 IIAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@@](C)(CF)Oc4cc(Cl)ccc43)cccc21 144170776 ROVLWHCDGXIZNA-IERDGZPVSA-N 432.883 4.373 0 1 IIAF CC(=O)n1nc(N2CC[C@H](COCCN3CCCC3)C2)c2c(-c3ccccc3)csc21 146392100 OEGMOIUYAJCSSK-IBGZPJMESA-N 438.597 4.364 0 1 IIAF CCCNc1nccc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)N(C)C)cc3)C2)c1F 169709731 RNPRIFLSHARCKU-LPHOPBHVSA-N 429.540 4.033 0 1 IIAF COc1ccc(COC(=O)C2=C(Cc3ccccc3)NC(=O)N[C@@H]2c2ccccc2)cc1 205387028 NKCGOVVDAQXJBK-XMMPIXPASA-N 428.488 4.289 0 1 IIAF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc(CCO)[nH]c1C 219057905 FVYZAKBLNGQCDT-UHFFFAOYSA-N 428.536 4.120 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1 299879673 LBKAGXRFIYYILL-WMTXJRDZSA-N 434.923 4.152 0 1 IIAF N[C@@H](N=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586955367 WKMMHZPLCCRNTL-QFIPXVFZSA-N 449.536 4.008 0 1 IIAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@H](N1C(=O)c2ccccc2C1=O)CC3 586988712 WXOPDLQZFAVZSG-CQSZACIVSA-N 446.462 4.305 0 1 IIAF CCOCCCN1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@H](C)C1 587336909 AMDUTOWOXJOCKZ-XPEQFSOGSA-N 427.516 4.397 0 1 IIAF CCOC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3cccc(F)c23)c1C(=O)OCC 587634481 GUJIOQOWRJSMLX-UHFFFAOYSA-N 440.406 4.047 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(=O)N3CCCC3)cc2)N1 587765950 LHWMBIDMPBZHCZ-PEBXRYMYSA-N 447.348 4.213 0 1 IIAF CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2N1CC(=O)O 587766089 FADZENUHNSPSGQ-GTJPDFRWSA-N 431.305 4.174 0 1 IIAF COCCOc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587798511 YLFYJSFVCNMIQJ-LRTDBIEQSA-N 438.337 4.420 0 1 IIAF CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 653704654 ZZZDVGCDKHBXPO-UHFFFAOYSA-N 438.505 4.341 0 1 IIAF COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1OC(C)=O 653864011 CEOUELPNODHWPJ-PKNBQFBNSA-N 436.552 4.052 0 1 IIAF C[C@@H]1Nc2ccccc2[C@]2(C1=O)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961773100 DDWTVDAQGCXQNT-QMTYFTJSSA-N 433.552 4.465 0 1 IIAF COCC[C@]1(C2CCOCC2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963915349 MGQGGQIYNDGKNZ-NLFFAJNJSA-N 447.572 4.290 0 1 IIAF COc1ccc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ccncc34)c2)cc1 1772577958 GFENZTMFIOWWLU-UHFFFAOYSA-N 428.492 4.433 0 1 IIAF O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2cccc(OC(F)(F)F)c2)c1 1857606353 YJSOVPLRSTZVAF-UHFFFAOYSA-N 441.214 4.041 0 1 IIAF COc1cc2ncc(-c3cc(Cl)cc(NC(C)=O)c3)n2cc1S(=O)(=O)C(C)(C)C 1857644541 KUWCVWUBTBWZHK-UHFFFAOYSA-N 435.933 4.194 0 1 IIAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1sc(C)nc1-c1ccccc1 2356588149 JXTXUXFIACSZED-SFTDATJTSA-N 427.614 4.472 0 1 IIAF CC1=C[C@H](CNC(=O)c2cncnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356665021 QWMHGUNOZOSPOQ-UEXGIBASSA-N 449.530 4.493 0 1 IIAF O=C(Nc1ccc(F)cc1)[C@H](c1cc2ccccc2o1)N1CCN(c2ccncc2)CC1 95598953 VFWDYOUUXAILAE-DEOSSOPVSA-N 430.483 4.469 0 3 IIAF Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)c2c(C)nn(-c3cccc(F)c3)c2n1 8598268 RFYBJGXXJSAWDG-UHFFFAOYSA-N 429.499 4.139 0 1 IIAF Cn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1 45285906 JKQXAKZVTHNFEB-UHFFFAOYSA-N 449.474 4.119 0 1 IIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)NCCC2=CCCCC2)cs1 82070560 ALGQINMMAPTXCO-INIZCTEOSA-N 427.570 4.334 0 1 IIAF OC[C@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(Cc3cccnc3)CCCCN21 95874897 FNQVOPRGVFUXJB-PVHODMMVSA-N 431.555 4.312 0 1 IIAF COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2OC)N(CCc2ccco2)C3=O)cc1 96177232 GOAZOMQLBVFWJP-DEOSSOPVSA-N 429.476 4.475 0 1 IIAF CCCCc1c(C(=O)NCc2cnc(C)n2C)cnn1-c1ncc(C)c(-c2cccs2)n1 96273269 VMIRJRCLRKNZMF-UHFFFAOYSA-N 449.584 4.014 0 1 IIAF CC(C)CN(Cc1cc(F)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccccc2)C1 114099788 NBPVAEHPCIAALG-JOCHJYFZSA-N 440.559 4.494 0 1 IIAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCCN3S(C)(=O)=O 144126383 GHZYYIRHLISAKD-UHFFFAOYSA-N 430.501 4.091 0 1 IIAF O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)C1=Cc2cc(Cl)ccc2OC1 167685976 NUEQHZIAYRFMEP-UHFFFAOYSA-N 447.922 4.307 0 1 IIAF NC(=O)c1cccnc1OCc1ccc(-c2ccc(OC[C@@H]3CCCO3)cc2Cl)cn1 169348933 ULNNPSUIRHYVGT-SFHVURJKSA-N 439.899 4.033 0 1 IIAF O=C(C[C@@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697180 LAGLIYNPBAJZEJ-NNWRFLSQSA-N 442.600 4.229 0 1 IIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1 207623094 SUJWQKUTUMKBJQ-UHFFFAOYSA-N 433.516 4.014 0 1 IIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N4CCN(c5ccc(F)cc5)C[C@@H]4C)ncc23)ccn1 261184752 XBBMQYLWUUPMQR-INIZCTEOSA-N 445.502 4.210 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C 299880773 MVLSULYKBUZNJW-PMKFLEJQSA-N 438.612 4.326 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cncc(Cl)c3[nH]2)c1 586928422 AOCYXLMDEUNKCY-UHFFFAOYSA-N 447.992 4.299 0 1 IIAF NC(=O)c1cccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c12 587161058 LQMYDUOTEBBOEC-UHFFFAOYSA-N 427.233 4.418 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(-c3ccc(F)cc3)nc1-c1cn(C)nc1C)O2 587386472 ZCTPVXSAGFIXLN-QFIPXVFZSA-N 431.471 4.317 0 1 IIAF Cc1nn(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1I 587507856 UCIPIDNPMJFJRI-LJQANCHMSA-N 436.293 4.099 0 1 IIAF CCn1ncc(Br)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587682017 SWQYPUCWZMJDNQ-JDNHERCYSA-N 431.147 4.365 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc(F)c(F)c2)(C(=O)O)N1 587724279 GPCZQOWDVPDGST-QIZDHOMFSA-N 426.232 4.394 0 1 IIAF CCOC(=O)[C@]1(c2ccc(F)c(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587724652 KSCKDSQSPCPMRW-APBUJDDRSA-N 428.248 4.207 0 1 IIAF COc1ccccc1CNC(=O)C[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587739298 ANYVYGJEKKWHNP-LRTDBIEQSA-N 435.337 4.053 0 1 IIAF COc1ccc([C@@]2(CCn3cncn3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587762674 ZIWBLQZQPNASSL-SPLOXXLWSA-N 445.336 4.056 0 1 IIAF COC(=O)CC[C@]1(c2ccccc2N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962949897 DCRBMLFBBKRGSB-HSZRJFAPSA-N 448.485 4.136 0 1 IIAF Nc1cccc(Cl)c1[C@@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974898 WZEDAZNGFPXNEK-BZNIZROVSA-N 441.183 4.259 0 1 IIAF CC(C)(C)OC(=O)Nc1cccc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)n1 963001606 ZLVFAZMDXCVRQV-GUYCJALGSA-N 439.846 4.049 0 1 IIAF CC[C@]1(c2c(F)ccc(F)c2F)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963143127 MFMCZZZXMBVHCL-XCLFUZPHSA-N 442.459 4.460 0 1 IIAF Cc1nc(C(F)(F)F)ncc1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963188212 VYFNXKFJUALFAU-OLZOCXBDSA-N 439.743 4.164 0 1 IIAF CC[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1 1772631508 ATRROIBIMTTXSL-INIZCTEOSA-N 430.430 4.265 0 1 IIAF COc1ccc(-c2ccccc2CNc2c(C)nc3c(N4CCOCC4)nccn23)cc1 1772654284 MNLBIKPLSXQXFR-UHFFFAOYSA-N 429.524 4.162 0 1 IIAF COc1ccc(C(=O)N2CC(=O)N(CCc3ccccc3)[C@@H](CCc3ccccc3)C2)cc1 1857571158 FLPOFNCSCGDHAX-VWLOTQADSA-N 442.559 4.224 0 1 IIAF C[C@@H]1CC[C@H]([C@@H]2CO[C@@]3(C)[C@H]4C[C@H]5[C@@H](CC(=O)[C@@H]6C[C@H](O)CC[C@]56C)[C@H]4CC[C@H]23)NC1 2356497017 WNHCJRVFZNWDLJ-RZUCKZSLSA-N 429.645 4.198 0 1 IIAF COc1cccc(NC(=O)N[C@@H]2C[C@@H](c3nc(-c4ccc5ccccc5c4)no3)N(C)C2)c1 2356730565 RUZASRZLKJRGLA-IRLDBZIGSA-N 443.507 4.465 0 1 IIAF C[C@]12CC[C@H](OC(=O)[C@@H](N)CCCCN)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 118917858 AKICPMVOCVQZRT-HCERWSKXSA-N 434.665 4.148 0 3 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 772952 KIASOBAULKWKJP-LIUKBUMOSA-N 438.330 4.291 0 1 IIAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)cc1OC 776983 SWBRKFFVVSZTBI-KUHUBIRLSA-N 442.487 4.302 0 1 IIAF COc1cc2[nH]c(-c3ccc4c(c3)[C@H](N(C)C(C)=O)CC4)cc(=O)c2cc1-c1cnco1 13487612 WRHJLXLGYDLCIC-JOCHJYFZSA-N 429.476 4.324 0 1 IIAF CN(C)CCN(C)CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 22939071 XUQZQMSJCQZBRO-QHCPKHFHSA-N 449.705 4.445 0 1 IIAF Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(CCC[C@@H]2OC(=O)NC2=O)cc1 29324743 NFYWHVRQJLTAFE-VXKWHMMOSA-N 434.492 4.274 0 1 IIAF CCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 38657405 QJBDADQASJTUQI-LOSJGSFVSA-N 444.566 4.385 0 1 IIAF COc1ccccc1N1CCN([C@H](C(=O)NCc2cccc(F)c2)c2ccc(C)cc2)CC1 45229839 VNUBYKVLBCXKES-SANMLTNESA-N 447.554 4.322 0 1 IIAF CC1(C)CC2=Nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)[C@H](c3ccccc3)C2=C(O)C1 104037067 XSZNPFNBGZFAPZ-HXUWFJFHSA-N 427.504 4.435 0 1 IIAF Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1 113545763 SATXEIBTIALJNC-HXOBKFHXSA-N 445.523 4.319 0 1 IIAF CC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1 117687057 RKILQDBEPHSTGP-UHFFFAOYSA-N 442.571 4.279 0 1 IIAF C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1 141486186 HFKHIEFJQKIPOU-ZDUSSCGKSA-N 442.878 4.340 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2Cc3[nH]ncc3[C@@H]1C[C@@H](/C=C\C(F)(F)F)C2 169300714 IWSZRDMRWOHUTO-SPQIFZFKSA-N 431.867 4.248 0 1 IIAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696107 BCRXJTZFNGBVMI-SFTDATJTSA-N 434.517 4.317 0 1 IIAF N[C@@H](CNc1nc(-c2ccncc2)nc2c(-c3ccn[nH]3)csc12)Cc1ccccc1 223662935 PJHIJSDFDBVWCD-QGZVFWFLSA-N 427.537 4.125 0 1 IIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(F)cc(C(=O)O)c4[nH]3)CC2)cc1 586955614 SZNLRSCEZNHVQF-UHFFFAOYSA-N 445.516 4.092 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3nc(Br)ccc3Cl)nc-2[nH]1 587005479 WYDQOEMPIXRCNI-UHFFFAOYSA-N 431.681 4.100 0 1 IIAF NS(=O)(=O)c1cccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12 587159056 LSETZOQUOWAGRS-LJQANCHMSA-N 431.876 4.171 0 1 IIAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc3c(cc2[nH]1)OCCO3 587167490 OJQOCWGVNQMABZ-UHFFFAOYSA-N 431.470 4.003 0 1 IIAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(Br)cc2[nH]1 587183700 HBNSNQOYWMVUOS-LBPRGKRZSA-N 442.098 4.173 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c2c1 587230321 SBBJGMHXIMBIHY-UHFFFAOYSA-N 435.553 4.315 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(CCCOc4ccc(I)cc41)[C@@H](C2)C3=O 587428958 RLTNLZLBIABOKQ-MGPUTAFESA-N 448.256 4.115 0 1 IIAF O=C1C[C@@H](c2c(-c3cccc(F)c3)nn3cc[nH]c(=O)c23)Oc2c1ccc1c2CCCC1 587507248 VDEXFXHFUGJRAC-FQEVSTJZSA-N 429.451 4.414 0 1 IIAF Cc1cc(C)n(C[C@@]2(c3cccc(N)c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587579933 GBIIRHVBQGJFLD-BVAGGSTKSA-N 441.487 4.345 0 1 IIAF CCOC(=O)C[C@]1(c2n[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592887 IDGKVJJCEQLASH-BWKNWUBXSA-N 444.443 4.079 0 1 IIAF COc1ccc([C@]2(C[C@H](C)C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587812281 ZFTFUBHWIRVTJS-QRQYBIJMSA-N 436.321 4.485 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(C2CC2)nc2onc(C)c12 587867530 IHPFCHYFMHZOOX-UHFFFAOYSA-N 443.385 4.383 0 1 IIAF COc1cc(-c2ccc(N(Cc3ccsc3)C(=O)c3ccc(O)cc3O)cc2)ncn1 653668924 MEMSLBVNUDXDKQ-UHFFFAOYSA-N 433.489 4.472 0 1 IIAF CC(C)N1CCC(NC(=O)c2ccc(OC3CCN(C4CCC4)CC3)cc2Cl)CC1 653766270 DPNIIGXADMFMDF-UHFFFAOYSA-N 434.024 4.338 0 1 IIAF COC(=O)[C@]1(CC(=O)c2cccc(Cl)c2)c2ccsc2CCN1Cc1cccn1C 962394454 AYMOJHUGMXDGMS-QHCPKHFHSA-N 442.968 4.440 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(C[C@@H]1CCCCN1)N2C(=O)OC(C)(C)C 962715700 QPTNHTGOIDRAET-XNWMQKSCSA-N 446.563 4.224 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc2ccc(F)c(F)c2n1 963138584 HZVHALOHFDVUBD-YOEHRIQHSA-N 447.463 4.305 0 1 IIAF Cc1ncc([C@@H](CNC(=O)c2c(Cl)cccc2Cl)N2CCC(F)(F)CC2)cn1 1772587126 QLFBEELFXCFHCU-MRXNPFEDSA-N 429.298 4.294 0 1 IIAF Cc1ccc(-c2cccc3c(=O)n(-c4ccc(N5C[C@H](C)O[C@H](C)C5)nc4)cnc23)cc1 1772637181 CDGQSHWCQLWUOX-KDURUIRLSA-N 426.520 4.370 0 1 IIAF COc1ccc(-c2cc(C(=O)NCCN(C)C)c3ccc4c(c3n2)CCCC4)cc1OC 1857581555 BIPBGNPFTHCSMU-UHFFFAOYSA-N 433.552 4.089 0 1 IIAF Cc1ccn2cc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1 1857599412 UURIGCQBSAIDPJ-SANMLTNESA-N 437.543 4.344 0 1 IIAF CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3cc4c(c(O)c3c(=O)c21)C[C@@H](C(C)(C)O)O4 2356401037 RIFOGIFJTMGAQN-MJGOQNOKSA-N 436.460 4.345 0 1 IIAF Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCC(C)CC5)CC4)nnc(C)c3c2C)cc1 8594209 DIKRGPPJGSDEIP-UHFFFAOYSA-N 446.599 4.216 0 3 IIAF O=C(c1ccc(C[S@](=O)Cc2ccccc2Cl)o1)N1CCN(C2CCCCC2)CC1 15943593 QZKUXRNTFWSIDX-PMERELPUSA-N 449.016 4.472 0 3 IIAF CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O 28569243 BDLLIPYDNFENMY-ZDUSSCGKSA-N 427.394 4.436 0 1 IIAF in-vivo O=c1c2ccccc2ncn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 28866112 AJQHTFDOWXUHQW-UHFFFAOYSA-N 430.474 4.018 0 1 IIAF O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CC3CC3)C2)CC1 35861059 AYGDAGGEXLYLEB-KRWDZBQOSA-N 425.404 4.265 0 1 IIAF CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1 40762305 DLCWIEGIXPEEBJ-KRWDZBQOSA-N 435.307 4.474 0 1 IIAF COc1cccc(CCN2Cc3ccc(C(=O)NC(C)C)cc3N=C2c2cccnc2)c1 45371708 GZHDUNJDWQLNBK-UHFFFAOYSA-N 428.536 4.365 0 1 IIAF C[C@H]1CN(C(=O)c2ccc(-c3ccncc3)c(F)c2)CCN1C(=O)c1ccc2cc[nH]c2c1 49055053 XOLPBWFHVUUEEH-KRWDZBQOSA-N 442.494 4.356 0 1 IIAF CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1C(F)(F)F 71281547 VHMMLRKSDVUUNG-KHFRWJKUSA-N 442.511 4.169 0 1 IIAF CC[C@@H](c1nc2ccsc2c(=O)n1CC1CC1)N(CCCN)C(=O)c1ccc(C)cc1 72116688 AHMZTBVDDWWCJE-FQEVSTJZSA-N 438.597 4.119 0 1 IIAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144059 QNRFKENUAZCKLQ-UHFFFAOYSA-N 440.544 4.150 0 1 IIAF COc1ccc(Br)cc1-c1nc(CN[C@H]2CCN(Cc3ccccc3)C2)co1 95552381 NPLOIWFMUHLKNW-SFHVURJKSA-N 442.357 4.477 0 1 IIAF CCCN(CCN1CCN(Cc2c[nH]c3ccccc23)CC1)[C@H]1CCc2c(O)cccc2C1 95575444 UHRDDHPBSKWWGI-DEOSSOPVSA-N 446.639 4.261 0 1 IIAF O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(-c1ccc(O)cc1)c1sccc12 95593635 XTZGFDFTELZHDN-UHFFFAOYSA-N 442.909 4.198 0 1 IIAF COc1cc2nc(CC(C)C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC 96284500 JMACYYSITUBWPB-UHFFFAOYSA-N 436.556 4.181 0 1 IIAF O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1 98085749 CAYCFGZWKLCWDQ-UODIDJSMSA-N 440.547 4.062 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccc(F)c2)cc1 100107816 JJYSTWNHAMIOJE-JKHIJQBDSA-N 442.943 4.275 0 1 IIAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709526 FXBBOGLRFLDYAW-JTSKRJEESA-N 448.523 4.007 0 1 IIAF Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cc1F 221196387 IPRLBMOCVKOGPV-JRFVFWCSSA-N 443.465 4.250 0 1 IIAF CC(C)OC(=O)[C@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCF 253686075 NVIWNKDTUFBAPU-XDNAFOTISA-N 445.316 4.149 0 1 IIAF COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(OC)cc2OC)cc1 473095050 XAWQSFRCNLGYJZ-KGENOOAVSA-N 444.487 4.238 0 1 IIAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 586961688 KXYOAEOIZKVXRT-RXMQYKEDSA-N 434.241 4.275 0 1 IIAF O=C1C[C@H](Cc2nc3c(Br)ccnc3[nH]2)c2c(Br)cccc2O1 587001671 OXAIQLUCTCLWPM-QMMMGPOBSA-N 437.091 4.118 0 1 IIAF CC1=C(c2ccc3nc([C@H](c4ccccc4)N(C)C(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 587189634 BYFMQCIQJYGTIO-QFIPXVFZSA-N 447.539 4.275 0 1 IIAF Cn1ccnc1[C@@]1(c2ccc(N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342353 NEXJXJLNVWKAKY-DHLKQENFSA-N 429.451 4.150 0 1 IIAF CC(=O)C[C@H](c1ccco1)[C@H]1C(=O)Oc2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587412758 OKJNZXTWMOJPDG-WVTMANGGSA-N 445.471 4.329 0 1 IIAF CCOC(=O)C[C@@]1(c2cc(F)c(Cl)nc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426853 QPDLXTVDHREAEE-BIBXISHDSA-N 440.254 4.132 0 1 IIAF COc1cc2c(cc1OC)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)[C@H](N=O)C2 587739162 GDBOPJVGGNCBHT-MFLJVNEISA-N 435.293 4.074 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)NCCNC(=O)OC(C)(C)C 587865995 SEFWQBLTMUHEAI-UHFFFAOYSA-N 442.438 4.050 0 1 IIAF O=C(O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O 1857774550 OYDBLIBTUXJLSA-UHFFFAOYSA-N 444.230 4.236 0 1 IIAF CC(C)CCC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356307162 ZLSJZDZXEWFTJS-XCYDUWECSA-N 436.677 4.383 0 1 IIAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@]4(O)[C@H]5CC(=O)[C@@H]6CC(=O)CC[C@]6(C)[C@@H]5C[C@@H]4[C@H]3CN2C1 2356851670 QIIPLDGFOSWORQ-RDIXMMICSA-N 427.629 4.095 0 1 IIAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760708 TZSINGGNEYHTNM-TZIWHRDSSA-N 443.588 4.172 0 1 IIAF COc1ccccc1Cn1c(=O)c(CC(=O)O)c(-c2ccc3c(c2)OCO3)c2ccccc21 841057 AKHRQANJSKGZGG-UHFFFAOYSA-N 443.455 4.081 0 1 IIAF CC(C)N(C)C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964915 QLHXHMQIDNKSGH-FLIBITNWSA-N 442.581 4.418 0 1 IIAF O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2Br)cc1)c1ccncc1F 26753166 CGFLXAHWZOODHH-UHFFFAOYSA-N 429.171 4.440 0 1 IIAF COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1 28758891 JNAHSSCHKKAPHI-UHFFFAOYSA-N 446.910 4.276 0 1 IIAF CC(C)(C)c1ccc([C@@H]2CCO[P@](=O)(COCCn3cnc4c(N)ncnc43)O2)cc1 28974280 QOKTYMJRBYTWTA-NMEJYPJZSA-N 445.460 4.051 0 1 IIAF CS(=O)(=O)c1ccc(Cl)c(-c2n[nH]c3nc(Oc4ccc(F)cc4F)ncc23)c1 34891899 UZKJZUHMKHFCAD-UHFFFAOYSA-N 436.827 4.147 0 1 IIAF in-vitro COc1ccccc1-c1ccc(CNC(=O)[C@@H](CN2CCN(C)CC2)c2ccccc2)cc1 45202442 OVGXCXMZCAUAOH-SANMLTNESA-N 443.591 4.010 0 1 IIAF COc1ccc(N2C(=N)C(=S)N(c3ccc(I)cc3)C2=O)cc1 69061645 MTPMTFUJDBJHCI-UHFFFAOYSA-N 437.262 4.051 0 1 IIAF COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccccc3)CC2)n1 73312073 LWDUREMNEXNWIC-UHFFFAOYSA-N 446.555 4.266 0 1 IIAF O=C(c1ccccc1)c1ccc(Oc2cc(N(CCO)Cc3ccccc3)ncn2)cc1 82067363 FOMTXGJNPBGQPE-UHFFFAOYSA-N 425.488 4.499 0 1 IIAF COc1cc2nc(N3CCC(O)CC3)nc(NCCCCc3ccccc3)c2cc1OC 82129128 MVTRLUBIJUBXCH-UHFFFAOYSA-N 436.556 4.043 0 1 IIAF OCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 95580706 BJNBXXVGCQPKSA-UHFFFAOYSA-N 448.335 4.438 0 1 IIAF CCOC(=O)[C@@]1(C(=O)Nc2cccc(Cl)c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 95593209 LTSCLHFEGPUQJH-ZHRRBRCNSA-N 433.888 4.041 0 1 IIAF Clc1ccc(N2CCN([C@@H]3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1 170112515 PVBBHGSWUBHENU-XMMPIXPASA-N 433.071 4.498 0 1 IIAF COc1ccc2c(c1OC)[C@@H]1C[C@@]3(C)CC(=O)C[C@]4(c5cc6c(cc5CCN14)OCO6)[C@@H]23 238735361 CFSSZVBJSHOACV-JPTIVFSVSA-N 433.504 4.097 0 1 IIAF C[S@](=O)c1c[nH]c2ccc(-c3ccc(O)c(Cl)c3)cc2c1=N[C@H]1CC[C@H](N)CC1 473215408 KUXPCULLKMLHQR-LXLLPEIISA-N 429.973 4.102 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 586936538 IQAIHHAZZVRNNX-HNNXBMFYSA-N 432.855 4.306 0 1 IIAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587039373 DSWZISDTVSVPBS-NSHDSACASA-N 428.308 4.006 0 1 IIAF C[C@H](c1ccc(N(C)C)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 587195826 OBHCRCPIUGNLFK-SECBINFHSA-N 426.689 4.434 0 1 IIAF CCOC(=O)CNc1ccc(-c2nc3c(Br)cc(C(=O)OCC)cc3[nH]2)cc1 587226636 DATADFWGNOTTRY-UHFFFAOYSA-N 446.301 4.144 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330265 BGWBIJNKQVQNNS-GBXCKJPGSA-N 439.439 4.466 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C(=O)O)(c1cc(Br)ccc1OC)CC2=O 587458284 RHUHDVJXUCUUIB-HXUWFJFHSA-N 435.270 4.061 0 1 IIAF CS(=O)(=O)C[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587531723 LMQFEAFLTVZQRF-NRFANRHFSA-N 449.366 4.233 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@](F)([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587556484 OQQNAKNLVILXCL-DQMJNTIXSA-N 443.471 4.462 0 1 IIAF CCOC(=O)C1CCN(C(C)(C)[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587772216 YTKHNVKXPWMFAA-ORAYPTAESA-N 441.385 4.217 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(Cl)cc2)N1 587852251 ZGMSTNLCAZJCDV-BBATYDOGSA-N 446.769 4.064 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(Br)c1 587867442 ZFVDVSUAWJLQKT-UHFFFAOYSA-N 426.192 4.424 0 1 IIAF CCOC(=O)c1cc(OCC)n(-c2cc(OCC)c(C(=O)O)cc2Cl)c1OCC 587939720 FDHOAUUQGCOZDZ-UHFFFAOYSA-N 425.865 4.202 0 1 IIAF CC(=O)c1ccc2c(c1)[C@H](COc1ccccc1F)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634414 VNRDNKLANBMZOV-PMACEKPBSA-N 443.471 4.395 0 1 IIAF CCOC(=O)CCC[C@]1(c2ccc(Cl)cc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962901943 USLDVKZQZHSRKE-UGKGYDQZSA-N 437.870 4.194 0 1 IIAF Cc1c[nH]nc1[C@@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963013128 JIPNMFOHZQBCOF-WIYYLYMNSA-N 434.883 4.094 0 1 IIAF Cc1cccc2c1[C@@]1(CCC3(C[C@@H]1C)OCCO3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862824 HMTMIEFMFZOWCJ-MVIPISOYSA-N 445.556 4.390 0 1 IIAF CC(=O)N(CC1CC1)S(=O)(=O)c1ccc(N[C@H]2C[C@H]3CC[C@H]2C3)cc1C(F)(F)F 1772618077 BELXSNHDWLQLEM-MPGHIAIKSA-N 430.492 4.253 0 1 IIAF COc1cc(C2=NN(C(C)=O)[C@H](c3ccc(Br)cc3)C2)cc(OC)c1OC 1857552586 RKFUVEHZDQARIY-KRWDZBQOSA-N 433.302 4.173 0 1 IIAF Cc1c(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2oc1=O 1857553761 LXJZPRWEDAJONU-UHFFFAOYSA-N 446.526 4.413 0 1 IIAF C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)c[nH]c4n3)CC2)[C@@H]1N 1857573577 SJLQMBIPYINRMF-HXPMCKFVSA-N 432.355 4.264 0 1 IIAF O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2 3042237 JBLWUXFWYALTNJ-INIZCTEOSA-N 434.920 4.027 0 3 IIAF COc1cccc([C@@H](C)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 26156936 JUNDJOOSHBSSDD-NFBKMPQASA-N 438.593 4.244 0 1 IIAF CC(C)c1cc(F)cc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O 27073414 VGZZVTUNSSZHTD-UHFFFAOYSA-N 446.283 4.215 0 1 IIAF COc1ccc(CN2CCC(N3C[C@H](c4ccnc5ccc(OC)cc45)OC3=O)CC2)cc1 28893585 QPSAYNQDLOGFNA-RUZDIDTESA-N 447.535 4.410 0 1 IIAF CC1CCN(C(=O)c2ccnc(CS(=O)(=O)c3c(Cl)cccc3Cl)c2)CC1 29050201 JUZSLQGWPGBZMK-UHFFFAOYSA-N 427.353 4.234 0 1 IIAF OCCN1CCN(CC/C=C2/c3ccccc3S[C@H]3C=CC(C(F)(F)F)=C[C@@H]23)CC1 64622550 DTTVNHWDONBIKE-OXTPPYOHSA-N 436.543 4.219 0 1 IIAF world FC(F)(F)c1ccc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)co2)cc1 72181991 QIAFPQLFPUQVIR-UHFFFAOYSA-N 445.441 4.407 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc(O)c31)[C@@H]1CC[C@H](C2)N1 96175347 KIQNADMCQROKAV-WBMJQRKESA-N 436.455 4.085 0 1 IIAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)Oc1ccccc1)[C@@H](c1ccc(I)cc1)C2 100647742 YGQAUDOSACJSSX-AFYVEPGGSA-N 447.316 4.463 0 1 IIAF COCC1CCN(c2nc(N3CCNCC3)nc3scc(C4CCCCC4)c23)CC1 146538180 YGDUTQPPWJAQEV-UHFFFAOYSA-N 429.634 4.011 0 1 IIAF NCC[C@@H](NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(F)cc1 169349890 SBPFCSOBZCUMQN-AREMUKBSSA-N 431.555 4.271 0 1 IIAF C[C@H]1Cc2c(-c3ccnn3C)nn(C)c2CN1C(=O)c1cccc(C(F)(F)F)c1Cl 225999020 WNKFRMPTORTTKZ-NSHDSACASA-N 437.853 4.080 0 1 IIAF COc1ccc(-c2nc(C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl)ccc2OC)cc1 261150077 OSEUPPZGQYXPAW-IBGZPJMESA-N 440.883 4.365 0 1 IIAF Cc1cc(N2C(=O)c3c(c(C4CC4)nn3C)[C@@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 261178403 VLVRBRZAFGCGJV-FQEVSTJZSA-N 432.915 4.360 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2c(N)ncnc21 584904736 KVAUYQFSODRWMC-UHFFFAOYSA-N 448.914 4.055 0 1 IIAF in-vitro O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc4c(cc3[nH]2)OCCO4)CC1 586954780 OYEBNOOUPMZNSM-UHFFFAOYSA-N 449.532 4.056 0 1 IIAF COc1ccc(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c(I)c1 587179663 FJPBPJOWMJFNIP-UHFFFAOYSA-N 430.148 4.165 0 1 IIAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3c(C)c(Br)cnc3[nH]2)cc1 587243992 FTMMPNLTOBYROK-UHFFFAOYSA-N 426.274 4.168 0 1 IIAF C[C@]1(c2c(F)cccc2N2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587559093 VWFVYWIKORRHRR-WIOPSUGQSA-N 435.451 4.245 0 1 IIAF Nc1cccc2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578683 WSFRRYCWGLQNDR-HOFKKMOUSA-N 435.435 4.424 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1 587590974 TZFCWUMSRADSFU-CVDCTZTESA-N 431.400 4.283 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C4CC4)on3)c(=O)c3ccccc23)c(O)c1 587665507 RWFHEDNZZSGOJB-UHFFFAOYSA-N 444.491 4.169 0 1 IIAF COc1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccnc1Br 587679444 GCVWHYFFYGTBRU-RTHLEPHNSA-N 430.115 4.378 0 1 IIAF COc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC[C@@H]1CO1 587836288 ZPNWVNSAEURJTQ-RKFVTTHHSA-N 436.321 4.172 0 1 IIAF O=C1[C@H]2CN(Cc3ccccc3)C[C@@H]2CN1c1cccc2c1cnn2-c1ccccc1F 653850820 MNFGXJGJVQMIQT-CTNGQTDRSA-N 426.495 4.259 0 1 IIAF CCOC(=O)c1c(C)noc1[C@H]1c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961789712 VBGMUSRUSQYECR-HXUWFJFHSA-N 441.528 4.400 0 1 IIAF CN1C=C(OCc2ccccc2)[C@]2(C=C1CO)c1ccsc1CCN2Cc1ccco1 962709628 RUWQFGOTUKTION-VWLOTQADSA-N 434.561 4.475 0 1 IIAF CC[C@]1(Cc2ccc3c(c2)OCO3)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962718098 YJWZOJVNJXCOFB-OXJNMPFZSA-N 425.378 4.020 0 1 IIAF Nc1sc2c(c1[C@@]1(c3cccs3)N[C@H](C(=O)O)Cc3cccc(F)c31)CCCC2 962896191 JGUFLSCIUXIVMX-NYHFZMIOSA-N 428.554 4.301 0 1 IIAF COc1ccc(-c2nn(C(=O)c3cccs3)cc2[C@@H]2NCCc3ccc(O)cc32)cc1 963331520 ZKYRJWMGKNDMND-HSZRJFAPSA-N 431.517 4.249 0 1 IIAF CCOC(=O)CCC[C@@]1(c2cccc(F)c2F)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963614236 WYOSTNAIXJVPPB-OWJWWREXSA-N 433.495 4.493 0 1 IIAF CC[C@H]1c2c(C3=CCN(CC(=O)N(C)C)CC3)[nH]c3nccc(c23)-c2cc(F)ccc2N1C 1772613908 IFIVPAMSRSNWQL-FQEVSTJZSA-N 447.558 4.447 0 1 IIAF CN(C1CCCC1)S(=O)(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)c(F)c1)CCC2 1857644841 WJSHMMLZNQQLJW-UHFFFAOYSA-N 434.508 4.121 0 1 IIAF CCCCC[C@H](C[C@@H]1CC[C@H](C)C(=O)N(C)C=CCC(=O)O[C@H](C(C)C)C(=O)O1)OC 2356409143 AOZCVYYAEZOYGW-CUXKYVRBSA-N 439.593 4.244 0 1 IIAF C[C@H](CO)CC[C@@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356536245 HJMSZKKOQIZOLJ-DWMZZGCNSA-N 434.661 4.303 0 1 IIAF COc1ccccc1CNc1nc2cc(-c3ccc(OC)c(OC)c3)sc2c(=O)n1C 61898161 IEOYKRRPYNSNNE-UHFFFAOYSA-N 437.521 4.300 0 3 IIAF CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(C(=O)OC)s1 1654706 VFHLGFVUVVQYSB-UHFFFAOYSA-N 425.388 4.417 0 1 IIAF CN(C(=O)C1CC1)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccsc2)CC1 12326323 XNDPCVLPAFKXKH-OAQYLSRUSA-N 432.536 4.358 0 1 IIAF O=C1NCCc2ccc3c(c21)C[C@H](N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 34841821 DDZGEVLBLXIJKQ-NRFANRHFSA-N 447.554 4.241 0 1 IIAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccccc1F 58511704 DWHCERFYSXMJLW-RCZVLFRGSA-N 434.559 4.370 0 1 IIAF COc1cc(C(=O)N(C/C=C/c2ccccc2)CC[C@H]2CCCN2C)cc(OC)c1OC 84604845 WQAJMCVGYHWLAI-QWDXWUACSA-N 438.568 4.352 0 1 IIAF CC(C)NC(=O)N1[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]1[C@@H]2c1ccc(Br)cc1 100088330 GACIVHTYYJCKLV-WKCHPHFGSA-N 446.364 4.358 0 1 IIAF COc1ccc(-c2nnc(NC(=S)NC(=O)COc3cc(C)ccc3C(C)C)o2)cc1 103168458 PCUMQMVWSNJDHR-UHFFFAOYSA-N 440.525 4.069 0 1 IIAF NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)Cc2ccccc2)cc1 113154675 JSXVWUGTNODSIF-DEOSSOPVSA-N 425.488 4.064 0 1 IIAF C[C@H]1CC[C@@H]2C(=O)N(CC3CCCCC3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 169354917 GLIXELMHUWCKJA-ZJQURUERSA-N 449.433 4.374 0 1 IIAF COCc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695362 XKJJXLWTHLAQBT-YADHBBJMSA-N 448.544 4.455 0 1 IIAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCn3c(C)nc4ccccc43)c2)c1 201543186 CHDCQGIENIIKMC-UHFFFAOYSA-N 426.480 4.457 0 1 IIAF Cc1ccc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1 225898055 XGEFTTBCWFRPGV-HNAYVOBHSA-N 445.445 4.062 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccc(C(C)=O)cc1 261184097 WWGLNYAXHDJYML-NRFANRHFSA-N 432.476 4.214 0 1 IIAF COc1cc2c([C@H]3c4ccccc4C=CN3S(=O)(=O)Cc3ccccc3)c[nH]c2cn1 299865002 SKNSFFCFTLUDAT-XMMPIXPASA-N 431.517 4.477 0 1 IIAF CCS(=O)(=O)c1cccc(Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)c1 586923030 WHMQHLMGAOZVEU-UHFFFAOYSA-N 437.359 4.497 0 1 IIAF CCOC(=O)Cc1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2c1 587000287 ICLDUXARWCZVKB-INIZCTEOSA-N 441.329 4.155 0 1 IIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4c(S)nc(S)nc4[nH]3)c(F)c2)c1 587147858 TWRJXAHAROMETJ-UHFFFAOYSA-N 428.470 4.110 0 1 IIAF CN(C)c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(Cl)cc4)ccc3[nH]2)nc1 587194669 KUWHEDIXBCDMOK-UHFFFAOYSA-N 427.917 4.145 0 1 IIAF CCOC(=O)C(=O)C[C@]1(C23CC4CC(CC(C4)C2)C3)CC(=O)c2cc(C)cc(N)c2O1 587401252 VBGIXNIXRAAGNN-OXKIOSCCSA-N 425.525 4.020 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc(N3CCN(Cc4ccccc4)CC3)s1)O2 587411683 FRPSNGORFKMRDZ-NRFANRHFSA-N 434.565 4.062 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582356 OTHIJSGHJNOPOU-NFBKMPQASA-N 429.432 4.324 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OC(F)(F)C(=O)O)c2)N1 587718814 JWBUYAPOVCDDOH-XXFAHNHDSA-N 430.220 4.268 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1cc(Br)cn1 587864110 LBQCLMRYSFEOBO-UHFFFAOYSA-N 443.223 4.267 0 1 IIAF CCN1C=C(C(=O)O)[C@]2(c3cc(F)ccc31)c1ccsc1CCN2Cc1cccn1C 962394341 AATBVDCWFUTEPW-XMMPIXPASA-N 437.540 4.336 0 1 IIAF COC(=O)c1sc2ncc([C@@]3(C)N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2c1C 962727663 ADLWKDHJACPBQI-HRAATJIYSA-N 448.466 4.301 0 1 IIAF COc1cccc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c1OCc1cccc(F)c1 962906979 RXKZOGCKUXPIHF-UNMCSNQZSA-N 425.431 4.241 0 1 IIAF CCOCc1cc2cnc(N[C@H]3CCCCN3c3cccnc3)nc2n(C2CCCC2)c1=O 1772608190 SHDOXKQVNTWZCX-JOCHJYFZSA-N 448.571 4.267 0 1 IIAF Clc1cccnc1Cn1nccc1-c1ccc2nnn(-c3ccc4c[nH]nc4c3)c2c1 1857535701 ZWBLUQAWNJKSOE-UHFFFAOYSA-N 426.871 4.257 0 1 IIAF CC(C)CCC[C@@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356307160 ZLSJZDZXEWFTJS-SNQUJWPESA-N 436.677 4.383 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C[C@@H]2[C@](C)(CC[C@H](C)CC(=O)O)[C@H](C)CC[C@@]2(C)[C@]1(C)O 2356623185 SLLFJZSGGGXBNN-XVYBOIQISA-N 438.605 4.330 0 1 IIAF Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(=O)[nH]c2cc1C 8582605 IFTXIGHTKBSFHS-UHFFFAOYSA-N 430.460 4.309 0 3 IIAF CCCCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2ccnc2)n1 36143688 JLKRUPGMWLSXDU-NRFANRHFSA-N 444.624 4.155 0 1 IIAF Fc1ccc2c(c1)nc(-c1ccccn1)n2-c1ccc(OCCCN2CCOCC2)cc1 38226045 ADHCEOHLWFBYCU-UHFFFAOYSA-N 432.499 4.328 0 1 IIAF CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccccc4Br)cc23)CC1 45230701 GUBACUKULSGEKS-UHFFFAOYSA-N 440.345 4.393 0 1 IIAF Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCOCC4)ncn3)c2[nH]1 72316971 RZTXWBCELPRBKL-UHFFFAOYSA-N 442.310 4.302 0 1 IIAF O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](CCc2ccccc2)N1Cc1ccc2cn[nH]c2c1 169301573 WOPZHLIQUJZXKB-CYXNTTPDSA-N 440.547 4.062 0 1 IIAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(Cl)c4)c23)CC1 473124156 NIOSLIKRLDNTQN-UHFFFAOYSA-N 446.938 4.128 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4(c5ccccc5O)CC4)[nH]c3c2)cc1 586896363 BXFYEFOAXPOPDQ-UHFFFAOYSA-N 435.505 4.158 0 1 IIAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1)N1CCC1 586955471 JFALTVPWYKBTGD-UHFFFAOYSA-N 433.814 4.436 0 1 IIAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587000298 PWLDIOADYSYEMY-UHFFFAOYSA-N 429.123 4.361 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cccc(F)c4[nH]3)ccc2s1 587033847 BTFFETZDKUXXBL-UHFFFAOYSA-N 427.457 4.249 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2c(Br)ccnc2[nH]1 587113146 ONUWZWYHCCHZHU-INIZCTEOSA-N 427.224 4.139 0 1 IIAF CCCc1nc(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)nn1-c1ccccc1F 587155144 AVVOJMHXOIWJED-UHFFFAOYSA-N 444.264 4.363 0 1 IIAF O=C(N[C@H](c1ccccc1)c1nc2c(F)cnc(Br)c2[nH]1)c1ccccc1 587220440 SCFDWKYRBVXAQS-OAHLLOKOSA-N 425.261 4.379 0 1 IIAF CC(=O)Nc1ccc([C@@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587567820 AELBGRVBNSOTOE-YUSWCYJSSA-N 444.487 4.283 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCc2ccc(OCC(=O)O)cc2)N1 587798750 ZCZGSTUOFKXMKD-ASSNKEHSSA-N 436.321 4.434 0 1 IIAF COC(=O)/C=C\[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587808394 NNGREHKEXRDDHQ-LSQYKAAASA-N 434.305 4.104 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2csc(N)n2)(c2ccccc2)N1 587856717 YZCWZDHEEDPCAS-MPBGBICISA-N 432.362 4.647 0 1 IIAF COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc1 653884735 AYWGQIYXDYQROV-UHFFFAOYSA-N 431.517 4.018 0 1 IIAF COc1ccc2c(c1)[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1CCCO)N(C(C)C)CC2 962089440 JDQISFUFXFHQCC-CPJSRVTESA-N 432.605 4.187 0 1 IIAF COC(=O)CC[C@@]1(c2ccccc2N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962949900 DCRBMLFBBKRGSB-QHCPKHFHSA-N 448.485 4.136 0 1 IIAF COC(=O)CCCCN1C(=O)[C@H](COC(C)(C)C)N=C(c2ccccc2)c2ccccc21 1772588667 ITBSPOVDFCHMCL-NRFANRHFSA-N 436.552 4.398 0 1 IIAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccc(F)cc4)ncn3)cc2)ccn1 1772657076 YEKGJUVMHHLTBV-UHFFFAOYSA-N 443.438 4.082 0 1 IIAF CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(Cl)cc5)cnc4cn3)cc2)CC1 1857755036 KKUMLZFCIPKXAO-UHFFFAOYSA-N 431.927 4.104 0 1 IIAF CCCCC[C@H](C[C@@H]1CC[C@@H](C)C(=O)N(C)C=CCC(=O)O[C@H](C(C)C)C(=O)O1)OC 2356409146 AOZCVYYAEZOYGW-XWSHUIEDSA-N 439.593 4.244 0 1 IIAF COc1cc(C[C@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)cc2c1OCO2 2356665933 GWZDZIFPYFLHJK-RNODOKPDSA-N 426.387 4.002 0 1 IIAF C[C@]1(O)CC[C@@]23C[C@H]1C[C@@H]2C[C@H](OC(=O)c1ccccc1)[C@H]1[C@]3(C)CCC[C@@]1(C)C(O)O 2356782289 DNNPAHHOMCPOLY-FFXPAWQOSA-N 442.596 4.297 0 1 IIAF CC[C@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 2356815558 CTBCFFFTMJGAQZ-FKBYEOEOSA-N 436.552 4.267 0 1 IIAF C[C@]12CC[C@H](OC(=O)[C@@H](N)CCCCN)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 61903656 AKICPMVOCVQZRT-DOUKABEPSA-N 434.665 4.148 0 3 IIAF COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCCCC1)C2 95600756 QRNOYPQLHCXGHQ-RLWLMLJZSA-N 438.568 4.055 0 3 IIAF O=C(O)c1c(Cc2ccco2)c(=O)c2ccccc2n1Cc1cc2c(cc1Cl)OCO2 1486338 GURBRUGFXKOMQK-UHFFFAOYSA-N 437.835 4.314 0 1 IIAF COc1cc([C@@H](c2cccc3ccccc23)N2C(=O)CC[C@@H]2C(=O)O)cc(OC)c1OC 1654623 AMDKQPGEPSRORG-XXBNENTESA-N 435.476 4.031 0 1 IIAF COc1cc2nc(Cl)nc(NS(=O)(=O)c3cc4ccccc4s3)c2cc1OC 1655223 UZJPZXJCKRHQHE-UHFFFAOYSA-N 435.914 4.316 0 1 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)cc1 4044638 IYYSCVMAYGVZDE-UKILVPOCSA-N 429.520 4.040 0 1 IIAF O=C(OC[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12)c1ccccc1 13102324 NUFDHWUEKBIADG-RRPPUSTOSA-N 444.524 4.089 0 1 IIAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccnc(C(N)=O)c2)cc1)c1ccc2ccnc(N)c2c1 13444931 CCPNEKMUDYHWRU-HYARGMPZSA-N 441.466 4.317 0 1 IIAF CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCCCCO)[nH]c(=O)c12 13585146 OSWDFQBJRVTQEW-UHFFFAOYSA-N 447.775 4.496 0 1 IIAF COc1ccc([C@]23Oc4cc(OC)cc(OC)c4[C@]2(OC)[C@@H](O)C[C@@H]3c2ccccc2)cc1 14687657 OLHDAACFTXKKEU-FQPZXIKYSA-N 448.515 4.390 0 1 IIAF biogenic O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2c(ccc3ccccc23)O1 26025309 CPZXZWSBPRKTEA-FQEVSTJZSA-N 436.552 4.059 0 1 IIAF COc1cc2c(cc1OC)C[C@H](NCC[C@@H](c1ccccc1)c1ccccc1OC)[C@@H](O)C2 27717753 IWNSUKNCXBYTFL-HVCNVCAESA-N 447.575 4.352 0 1 IIAF CCN(CC)CCC[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29467420 ZFVKZZQPKVTHKF-FQEVSTJZSA-N 449.599 4.289 0 1 IIAF CC1=C2C[C@H]3[C@@H](C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@H]1[C@@H](C)[C@@H]1[C@H](O)C[C@@H](C)CN1C 42803959 GRTDQRFJWHCECY-SAYBQXENSA-N 445.688 4.234 0 1 IIAF O=C(c1ccc(Cl)cc1)N1CCC(N[C@H](c2cnccn2)c2ccc(F)cc2F)CC1 72101911 VIJLJEQPCTYPFY-QFIPXVFZSA-N 442.897 4.392 0 1 IIAF CC(C)NC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12 84739628 MGXJHZTXCQHFQE-IBGZPJMESA-N 448.579 4.274 0 1 IIAF CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2C1 96172259 LCOUDBVKMKTAKW-ONEGZZNKSA-N 431.924 4.187 0 1 IIAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccccc1 101027784 IUKGSTWXUDSCOV-OTPAQWSUSA-N 446.572 4.411 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@H]1CCCO1 169000978 GHYRDLJRGXMERZ-FZOAFFARSA-N 426.601 4.045 0 1 IIAF CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(NC(=O)Cc3ccc(OC)cc3)cc21 169309925 FXLNMHDGNPVTBK-WJOKGBTCSA-N 434.517 4.023 0 1 IIAF CC[C@@H](NC(=O)c1ccc2cnc(NC3CCOCC3)cc2n1)c1ccc(OC)c(F)c1 205443971 JNQOAFHFWORJSO-LJQANCHMSA-N 438.503 4.250 0 1 IIAF CCS(=O)(=O)c1ccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1 586958230 FITRNISGBQMVIY-GDLZYMKVSA-N 438.574 4.395 0 1 IIAF CCc1cc(O)nc(SCc2nc3ccc(Oc4ccc(C(=O)OC)cc4)cc3[nH]2)n1 586966562 IRUWNVJWKJVMBQ-UHFFFAOYSA-N 436.493 4.492 0 1 IIAF CC(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)ncc2[nH]1)c1ccc(Br)cc1 586984488 GBXJHHGFOXTQIF-LBPRGKRZSA-N 427.224 4.159 0 1 IIAF C=CN1CC[C@H]([C@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587344244 MARYIYWDLIXZGN-KJOQGJGQSA-N 444.462 4.173 0 1 IIAF C=CN1CC[C@H]([C@]2(c3cccc(Br)c3)CC(=O)c3cc(C)cc(N)c3O2)C1=O 587376246 IPASBRIAOUZDIO-HTAPYJJXSA-N 441.325 4.192 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3ccccc3n1S(=O)(=O)c1ccccc1)O2 587408755 INBNYPKOCXEELG-HSZRJFAPSA-N 432.501 4.475 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@H](C)N1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O 587437907 LYGBJKHOWDEYCF-UPSBZIQUSA-N 439.467 4.023 0 1 IIAF COc1ccc(Br)cc1[C@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587505044 SNZORJDLPJDXPE-NRFANRHFSA-N 431.282 4.282 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ncc(Br)cc2N(C)C)N1 587678694 CSMGLEJYTMNPMQ-HUTHGQBESA-N 443.158 4.435 0 1 IIAF CC(=O)C[C@]1(C(F)(F)Br)N[C@@H](C)Cc2cc(Br)c(F)cc21 587702137 DEJBNSYUVQANOS-CPFSXVBKSA-N 429.074 4.285 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587794156 SZCJFQLLAYCBNG-XUSGNXJCSA-N 429.289 4.441 0 1 IIAF Clc1ccccc1-c1csc2nc(N3CCOCC3)nc(N3[C@H]4CC[C@H]3COC4)c12 653765531 LUGQPMFVQUQGLG-GJZGRUSLSA-N 442.972 4.216 0 1 IIAF CC(=O)c1ccc(-n2cccc2[C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962622668 AWEVVCFZHMUSOK-UTKZUKDTSA-N 444.409 4.267 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3ccc(-n4cccn4)c(Cl)c3)N12 962669763 QICTZKLNKOXFQZ-XUZZJYLKSA-N 432.911 4.262 0 1 IIAF CC[C@@]1(c2c(F)ccc(F)c2F)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963143121 MFMCZZZXMBVHCL-RNODOKPDSA-N 442.459 4.460 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(C[C@H]1CCC[C@@H](N)C1)N(C(=O)c1ccccc1N)CC2 963155395 GUUWEBFOSMAPPD-RYGBOPQRSA-N 437.584 4.107 0 1 IIAF CNCCCN(C)C(=O)CC1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1772607860 NUCHHWLXVFBKHM-FJJDGPBSSA-N 440.584 4.349 0 1 IIAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CC[C@@H]3C(=O)O)nc2)c1 1772628153 KZZYKMMOVQBAFE-MRXNPFEDSA-N 429.402 4.273 0 1 IIAF CCC[C@H](C)COc1ccc([C@@H](NC(=O)Cc2cccc(OC)c2OC)C(=O)OC)cc1 1772630939 KTGXYGKIZGVGME-GAJHUEQPSA-N 443.540 4.092 0 1 IIAF CC(C)c1ccccc1OC[C@H](C)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 1857638963 LSRQLXUSZBYLMO-SFHVURJKSA-N 434.577 4.159 0 1 IIAF COC1=C(C(C)C)CCC=C(C)[C@@H]2O[C@](C)(O)[C@@H]3C(=O)OC(=C(C)CC[C@@H](C)OC1=O)[C@@H]23 2356597639 PEXHFEGDQPVGAS-DRZHILQPSA-N 448.556 4.165 0 1 IIAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4ccc5c(c4)OCO5)OC[C@H]23)ccc1OC(=O)C=C(C)C 2356661325 XJVXQEIBATWABO-WBYKHBECSA-N 438.476 4.371 0 1 IIAF COc1ccc(CNC(=O)C2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)cc1 11840867 GTOJXGRFOOVXLX-UHFFFAOYSA-N 442.563 4.174 0 3 IIAF COc1cc2c(Nc3cccc(Cl)c3Cl)c(C(N)=O)cnc2cc1NCCN(C)C 40420735 FITSFJVQDQVDRK-UHFFFAOYSA-N 448.354 4.366 0 1 IIAF O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2ccccn2)c1=O 40860207 CKDFZTKKHWVVPB-UHFFFAOYSA-N 441.422 4.293 0 1 IIAF COc1ccc(-c2cc(C(=O)N[C@H]3CCCc4c3cnn4-c3ccccc3F)n(C)n2)cc1 66114578 JDMDWRLYDBPJEO-FQEVSTJZSA-N 445.498 4.228 0 1 IIAF CCN1CCCC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72181245 ZJJBZMRNPYYBRV-FQEVSTJZSA-N 448.571 4.048 0 1 IIAF CC(=O)N1CCN(c2ncc(-c3nc4ccccc4s3)c(-c3cccc(C)c3)n2)CC1 82173264 XNTAPJZKLFGBMC-UHFFFAOYSA-N 429.549 4.397 0 1 IIAF CCS(=O)(=O)c1ccc(-c2noc([C@@H](C)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1 84406520 HTRJNCXDNJEXTE-GTNSWQLSSA-N 427.929 4.412 0 1 IIAF O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2cccc(Oc3ccccc3)c2)[C@H]1C(=O)c1ccco1 100276023 LFNZSGIYYSFCGJ-PMVMPFDFSA-N 445.471 4.202 0 1 IIAF CCc1ccc(OCCOC[C@@H](O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1 103254504 AMEDVSCGAATJQW-QHCPKHFHSA-N 440.628 4.125 0 1 IIAF O=S(=O)(NCCCN1c2ccccc2CCc2cccnc21)c1ccc(Cl)cc1 223090355 NPQCUYUMXJYMBM-UHFFFAOYSA-N 427.957 4.340 0 1 IIAF O=C(NCCc1c[nH]c2ccccc12)N1CCC(c2nc(-c3ccc(F)cc3)no2)CC1 299833843 ZYVULVNWQPSJRP-UHFFFAOYSA-N 433.487 4.489 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(Cl)nc4[nH]3)ccc2s1 587035117 OMSPVWJNEJNOHP-UHFFFAOYSA-N 444.900 4.158 0 1 IIAF O=C(O)CCCC1(CCCC(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349340 FVAMWNGIUQKYFJ-OAQYLSRUSA-N 430.428 4.139 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc(Cl)cc1)(C(C)(C)N1CCOCC1)[C@@H](C2)C3=O 587421119 SWGRVKGREGKSNR-CYFREDJKSA-N 427.928 4.102 0 1 IIAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H](N=O)C(=O)Nc1cccnc1)CC2=O 587469623 JIDRANJHCOSPAB-ILBGXUMGSA-N 445.475 4.374 0 1 IIAF O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)n1nc2cc1Oc1ccc(F)cc1-2 587875372 JSFXPYHNOHYRRI-UHFFFAOYSA-N 449.463 3.962 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@@H]([C@](C)(CNC(=O)OC(C)(C)C)c3ccccc3)c3cccc1c32 963019811 FMJDFBBUMGAQCC-RXMJPHHWSA-N 435.568 4.264 0 1 IIAF CCCCc1nnc(-c2ccc([C@@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)cc2)o1 963228951 OZVJZTVRMCUDKS-GGAORHGYSA-N 428.492 4.316 0 1 IIAF C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@H](C(C)=O)[C@@]12C 1642676390 ATLKEQLPGRQWQA-JAHRXTSASA-N 430.585 4.118 0 1 IIAF O=C(C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1)N1Cc2ccccc2C1 1772604039 AVVMQHQEYKLYQE-UHFFFAOYSA-N 436.462 4.306 0 1 IIAF COc1cccc(C(=O)Nc2cccc(-c3cc(=O)c4c(O)c(OC)c(OC)cc4o3)c2)c1 1857560500 YKSGOAZTIBIFIA-UHFFFAOYSA-N 447.443 4.444 0 1 IIAF COc1cc(CCC(=O)[C@H](CCO)C(=O)CCCCCCc2cccc(O)c2)ccc1O 2356610300 HIKZYEUAVNGDIL-JOCHJYFZSA-N 442.552 4.369 0 1 IIAF COc1ccc(C(=O)[C@@]2(C(=O)Nc3cc(C)cc(C)c3)CC(c3ccccn3)=NO2)cc1 203474154 ZVXFGVSRIVYIKX-RUZDIDTESA-N 429.476 4.092 0 3 IIAF CCCCc1ncc(CN(CC(=O)O)Cc2cccs2)n1Cc1ccc(C(=O)O)cc1 26477553 RMILZCYRICPGJD-UHFFFAOYSA-N 441.553 4.121 0 1 IIAF CC(C)(COCC(=O)O)CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 26659705 LDGXKKJTTYCWMP-QHCPKHFHSA-N 430.976 4.174 0 1 IIAF COc1cc2c(cc1OC)[C@@](C)(CCN1CCN(c3cccc(Cl)c3)CC1)OCC2 27886836 LNWMCRPQBDBJOF-XMMPIXPASA-N 430.976 4.357 0 1 IIAF Cc1ccc(C(=O)Nc2ncc(Nc3ncnc4c3NCc3ccccc3O4)cn2)cc1 28567499 BJOYZCHWZJWIDO-UHFFFAOYSA-N 425.452 4.289 0 1 IIAF COc1cc(/C=C2\CCCn3c2nc2ccc(Br)cc2c3=O)cc(OC)c1O 28568312 TUXUZXFVQWLEQS-MDWZMJQESA-N 443.297 4.216 0 1 IIAF CCC/C=C/c1cc2c(n1C)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2 58576419 BXWAUTPVMVQUIZ-VILXQWKCSA-N 446.591 4.243 0 1 IIAF CCCNC(=O)Nc1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1 66262491 DXJFDYSVNWBHLV-UHFFFAOYSA-N 431.584 4.439 0 1 IIAF COc1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2C[C@@H]2CCCO2)cc1 82187015 ISEVHIVPCQFQEZ-NRFANRHFSA-N 447.514 4.475 0 1 IIAF CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2NC(=O)c2ccccc2)C1(C)C)c1ccccc1 84727551 MOROKSJAULAYHU-HXUWFJFHSA-N 447.539 4.152 0 1 IIAF C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1c(F)cccc1C(N)=O 95561572 RXKOONOMKQNYFS-IZZNHLLZSA-N 449.501 4.353 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccc3)CC2)C1 103233553 CWFVCNLVORQBGW-UHFFFAOYSA-N 447.457 4.245 0 1 IIAF CCCOc1cnc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)on2)cn1 103268796 JOSUIISHLLHIFE-UHFFFAOYSA-N 449.421 4.005 0 1 IIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H]([C@H](C)c1ccc(Cl)cc1)NCC2 117345142 CDJZSSOSGZCBKM-ZHRRBRCNSA-N 437.005 4.039 0 1 IIAF Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)N2CCSCC2)cn1 141428635 KEJSHHZFSWNGBI-UHFFFAOYSA-N 429.929 4.466 0 1 IIAF CCN(CC)CCCOc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)nn2C)cc1 169312767 DKMYPIIPXMRFBK-UHFFFAOYSA-N 436.556 4.459 0 1 IIAF N[C@H](CNc1nc(-c2ccncc2)nc2c(Nc3ccon3)csc12)Cc1ccccc1 223693958 KVXQBCWCIGPXEO-KRWDZBQOSA-N 443.536 4.467 0 1 IIAF COc1c2c(cc3c1C[C@@H](c1ccc(OC(C)=O)cc1OC(C)=O)CO3)OC(C)(C)C=C2 238758008 TZNOPVNGAFKFLX-MRXNPFEDSA-N 438.476 4.449 0 1 IIAF Clc1cccnc1-c1nc(-c2nc3cc(I)cnc3[nH]2)cs1 587017829 QORHVNRHAGGICR-UHFFFAOYSA-N 439.669 4.401 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@@H]2CCCC[C@H]21 587028735 ZUMBKUVXOLEMMV-CFVMTHIKSA-N 435.475 4.460 0 1 IIAF COc1ccc(C)cc1NCCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587229252 SSTJSJJTJDIFEP-UHFFFAOYSA-N 427.448 4.218 0 1 IIAF Cn1cc([C@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587337570 BJLLZMZPFGTYRL-DHLKQENFSA-N 431.419 4.362 0 1 IIAF CCOC(=O)[C@]1(c2ccc(N(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338456 QDAHVMDTNOVTJD-ZEQKJWHPSA-N 449.478 4.415 0 1 IIAF CCn1ncc(Br)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540153 LGIQMHMCRJLCPL-OXJNMPFZSA-N 429.270 4.248 0 1 IIAF Cc1ccc(-c2nc3nc(O)nc(O)c3cc2[C@H](C(=O)O)c2cn(C)c3ccccc23)cc1 587557632 LGOASTXZLZSCJZ-FQEVSTJZSA-N 440.459 4.120 0 1 IIAF CC(C)(C)OC(=O)NC[C@]1(C2CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570003 HTDJMHNKYDSYDZ-NTKDMRAZSA-N 425.481 4.417 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(-c2ccccc2)cc1)C(O)O 587606728 FQVUATQUQMPUPB-YIXXDRMTSA-N 440.451 4.227 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN([C@H](C(=O)O)c3ccccc3)CC2)N1 587770219 RHAOQSBUUUSFLL-VLIAUNLRSA-N 447.348 4.239 0 1 IIAF CCOC(=O)C[C@@]1(c2ccccc2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587805340 FZZYGPGIFBMHNJ-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF COc1ccccc1[C@@]1(CCc2ccc(F)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963530099 ZUPKZHDHEZDYEU-HFZDXXHNSA-N 435.495 4.324 0 1 IIAF O=C(c1ccc(F)cc1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 1857597416 KSJDJQRFEIWQEU-UHFFFAOYSA-N 433.462 4.027 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C[C@@H]2CC[C@H](OC(=O)C(C)C)[C@@H](C(=O)O)[C@@]21C 2356590170 FQWWVFXVGRJJTK-UTXUBTNBSA-N 432.513 4.380 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356617260 WKQRMUACBRBLQV-FCHUYYIVSA-N 426.465 4.393 0 1 IIAF COc1ccc(F)cc1-c1cc(NC=O)c2ncc(-c3cccc(C(=O)N(C)C)c3)n2c1 61902841 LXMQFBPNFCINDE-UHFFFAOYSA-N 432.455 4.086 0 3 IIAF COc1ccc(Cn2cnc3cnc(-c4cc(OC)c(OC)c(OC)c4)cc32)cc1OC 206055138 INCVYQXJXJOTOW-UHFFFAOYSA-N 435.480 4.190 0 3 IIAF O=C(O)C1CCN(CCCOc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)CC1 13588770 UMILXTHDUASSHT-UHFFFAOYSA-N 445.519 4.242 0 1 IIAF O=C(O)Cc1nn(Cc2nc3c(ccc4ccccc43)s2)c(=O)c2ccc(Cl)cc12 13860805 QNAYWPPENIEFMQ-UHFFFAOYSA-N 435.892 4.488 0 1 IIAF CCN(CC)C/C=C/c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 13986706 GKLFXULRKHHGON-FMIVXFBMSA-N 442.581 4.419 0 1 IIAF Cc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 40897785 MBZBLMSALZMHRA-UHFFFAOYSA-N 435.915 4.435 0 1 IIAF O=C(C[C@@H](c1ccc(Cl)cc1)C(C(=O)O)C(=O)O)c1ccc(Br)cc1 95575193 NUDJHKMVMBFMOI-AWEZNQCLSA-N 425.662 4.245 0 1 IIAF C/C=C/c1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)Nc4cc(F)ccc4F)C[C@@H]23)cc1 95874924 GVSUSHGZEHYIHW-DDEWRGPISA-N 441.522 4.455 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4cc(Cl)c5ccccc54)ccc31)[C@H]1CC[C@@H](C2)N1 96175179 GOIHVVZDKAUYPZ-SCLBCKFNSA-N 425.941 4.373 0 1 IIAF Cc1noc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1C 96271190 GMZIYNHFQDOVEB-UHFFFAOYSA-N 444.557 4.183 0 1 IIAF CC(C)(C)Nc1c(Nc2nc(Nc3ccc4c(c3)Cc3ccccc3-4)ncc2F)c(=O)c1=O 101595724 VLAKQXHUHYLOOJ-UHFFFAOYSA-N 443.482 4.481 0 1 IIAF O=C1CCCC2=C1[C@@H](c1ncccc1Br)N=C(Nc1nc3ccccc3o1)N2 139364474 WAWXFFMFCHABBA-SFHVURJKSA-N 438.285 4.105 0 1 IIAF CCN1CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1 147023505 ZOAWTCISMWOTGW-UHFFFAOYSA-N 438.539 4.158 0 1 IIAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3cnc(Br)c3)cc2n1 205637249 JUDSHKFKUQYRTJ-UHFFFAOYSA-N 425.261 4.147 0 1 IIAF CC(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccc(S(C)(=O)=O)cc3)CC2)CC1 261189287 YMVATAVELVHCCW-XUTJKUGGSA-N 437.602 4.390 0 1 IIAF O=C1N[C@H](Cc2ccccc2)[C@@H](O)[C@H](CCc2ccccc2)N1Cc1ccc2cn[nH]c2c1 299848281 WOPZHLIQUJZXKB-UODIDJSMSA-N 440.547 4.062 0 1 IIAF COC(=O)c1cc2[nH]c(/C=C/c3cc4c(cc3Br)OCO4)nc2cc1OC 586998242 HRMQKIUMTDKFFS-ONEGZZNKSA-N 431.242 4.020 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2c(Cl)c(Br)cnc2[nH]1)C[C@@H]1CCCO1 587196833 XTNADNKNUGDIAR-JTQLQIEISA-N 445.745 4.290 0 1 IIAF C[C@@]1(CC(=O)Nc2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330883 CEWAODWLOSSZSR-NOZRDPDXSA-N 449.434 4.406 0 1 IIAF C[C@]1([C@@H](N=O)C(=O)Nc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332980 GZDBPBJSRWZDSR-SSPYTLHUSA-N 434.423 4.423 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CO)c1ccc(Br)cc1 587547275 QBTCNSGPQSUNPV-RXVVDRJESA-N 427.250 4.004 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602437 XRGJBEQAFGITCS-CRTAZNOZSA-N 432.428 4.220 0 1 IIAF O=C(CN1CCCc2ccccc21)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657403 VVAJPAHWEIPORS-UHFFFAOYSA-N 431.442 4.435 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(C)(=O)=O)cc2Cl)N1 587850441 QCUAAGMHKLIRPR-HUTHGQBESA-N 432.742 4.269 0 1 IIAF COC(=O)c1cc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)ccc1Br 962637700 TUMFDUZWBYHKMJ-FKIZINRSSA-N 434.330 4.219 0 1 IIAF CC(C)(C)[C@@]1(CCCCCC(=O)O)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962646998 XKYDOIDBDUOKSJ-VLIAUNLRSA-N 431.451 4.461 0 1 IIAF Cn1c(Cl)nc(Cl)c1[C@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963168202 GNJCHBYFTQKFRW-XVKPBYJWSA-N 428.625 4.087 0 1 IIAF CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2Cl)cc1 1772636442 PVFPWAHGOIMJBY-NRFANRHFSA-N 425.916 4.201 0 1 IIAF O=C(c1c(O)cc(O)cc1Nc1ccnn1CC1CCCCC1)N1Cc2cccnc2C1 1857590415 KRSXBZVWRMXWRC-UHFFFAOYSA-N 433.512 4.169 0 1 IIAF CN(C)CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5cccnc5)cc4c32)cc1 1857597903 QQLYUEXBNNOJSK-UHFFFAOYSA-N 438.487 4.299 0 1 IIAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C 2356479129 DRNCSEHDRFBWGX-ZCNNSNEGSA-N 425.573 4.342 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C[C@@H]2[C@](C)(CC[C@H](C)CC(=O)O)[C@H](C)CC[C@@]2(C)[C@@]1(C)O 2356623181 SLLFJZSGGGXBNN-UXBWFEJTSA-N 438.605 4.330 0 1 IIAF CCCCCC=CCC1=C[C@H]2C(=O)[C@@]1(OC(C)=O)C=C[C@@H]2[C@@H](CCC(=O)OC)OC(C)=O 2356694280 YIWFJLGLYGKPCC-IYXIZZNPSA-N 446.540 4.011 0 1 IIAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1 776817 HRJZLJORNFFWII-RTBURBONSA-N 440.471 4.198 0 1 IIAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4049259 XGWYFUIBALVZKR-IRLDBZIGSA-N 429.923 4.173 0 1 IIAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN(CC)CC)c1 4206540 WLLIWODCSGAXHA-FYYLOGMGSA-N 443.975 4.289 0 1 IIAF COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1Sc1cc(OC)c(OC)c(OC)c1 13680339 IRGPDBWEENZUJV-UHFFFAOYSA-N 433.482 4.149 0 1 IIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2nccnc12 29469482 DSVDGQAMGIYLDT-UHFFFAOYSA-N 437.511 4.074 0 1 IIAF CCOC(=O)NCc1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)cc1 36966110 VVLULBZUIUWMQM-UHFFFAOYSA-N 428.514 4.378 0 1 IIAF in-vitro CCSC(=S)SCC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 40934302 AOMSINXRCCMAEK-UHFFFAOYSA-N 441.621 4.450 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1F 82197106 SILMGHPEKLOYQH-BHCCXDNLSA-N 438.543 4.027 0 1 IIAF Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccncc5)CCCCN4[C@H]3CO)cc2)cc1 95873931 WOJCQJMIKTWWOL-KWXIBIRDSA-N 441.575 4.122 0 1 IIAF COC(=O)c1c(CNC(=O)c2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170242 GOBZKIYERQHRRE-UHFFFAOYSA-N 446.890 4.361 0 1 IIAF COc1cc2ncnc(Nc3c(F)cc(F)cc3Br)c2c(OC)c1OC 96916680 BNCRNWLSOMSFFK-UHFFFAOYSA-N 426.217 4.440 0 1 IIAF CC(C)(C)n1nnnc1[C@H](NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1 103224733 BZHNXUGSEYLWLG-OAQYLSRUSA-N 435.963 4.421 0 1 IIAF [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)OS(N)(=O)=O)c(C)c1Cl 143538457 VJELLPJONUNCEJ-YVEFUNNKSA-N 447.904 4.011 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2c(cc1OC(F)F)OCO2 587554958 JYGYVIBRWWDFPC-RXVVDRJESA-N 428.343 4.425 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=COc1ccc(Cl)cc12 587698254 NGQDRWJDUHESPN-HOGDKLEQSA-N 438.680 4.380 0 1 IIAF COC(=O)c1cccc2c1c([C@@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)cn2C 587755218 GWKAUSCYPWUZHD-GIPWTMENSA-N 431.305 4.490 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 587842486 FQOYZNBZBRYOHF-MGNBDDOMSA-N 444.753 4.197 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2csc(-c3ccc(Br)cc3)n2)N1 962907809 JBTSBLSMIIERGE-WMLDXEAASA-N 433.302 4.400 0 1 IIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2ccc(OC(F)(F)F)cc2Br)N1 962920920 NCBKPTKVODVNPI-LSDHHAIUSA-N 434.183 4.175 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C2CC2)([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 962957302 SYIZCYHFKFXDBV-SAQVGAHLSA-N 425.573 4.333 0 1 IIAF COc1ccc2c(c1OC)[C@]1(c3ccccc3OC1(C)C)N(C(=O)c1ccccc1N)CC2 963146017 PARPYZUHWRNHST-MHZLTWQESA-N 444.531 4.399 0 1 IIAF CC(=O)Oc1c(Br)cc2c(c1OC(C)=O)-c1cccc3c1[C@@H](C2)N(C)CC3 1857540678 NXZVPWFCOOICMZ-QGZVFWFLSA-N 430.298 4.052 0 1 IIAF CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2cccc(F)c2)s1 1911581133 HNRDZGSQXHVHPG-UHFFFAOYSA-N 440.529 4.218 0 1 IIAF CSC=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)C=C(C)C 2356489982 RBUVKRZKGWXLIK-YADHBBJMSA-N 444.505 4.303 0 1 IIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNCCN(C)C)C=C3C)o2)cc1 2356778023 KIDBTOYAPBICSU-QZNHQXDQSA-N 426.605 4.294 0 1 IIAF Cc1c(C(=O)Nc2cccc(F)c2)sc2nc(-c3cc4ccccc4oc3=O)[nH]c(=O)c12 8588232 LBGRYXCKMOWRJX-UHFFFAOYSA-N 447.447 4.458 0 1 IIAF COc1ccc(S(=O)(=O)NCCCC[C@@H](CCCc2cccnc2)CCC(=O)O)cc1 13730354 DGVWPPLXIBZQHJ-IBGZPJMESA-N 448.585 4.043 0 1 IIAF CCCc1nc(C)n2nc(CC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13737990 OQURXDMXHCRLNC-UHFFFAOYSA-N 438.539 4.386 0 1 IIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1 13863361 ZTQQXSLWESVZAR-IGKIAQTJSA-N 444.575 4.049 0 1 IIAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)C=C[C@]3(C)[C@@H]1C2 14823955 IAPFNCDIAZGJJT-CKBSVJSLSA-N 440.536 4.068 0 1 IIAF biogenic CCC(CC)[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccccc1 45286153 ROQPSDYPKJRIDL-SFHVURJKSA-N 439.006 4.497 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccn[nH]2)cc1F 95585296 RKCVHXGBYDXSSM-UHFFFAOYSA-N 434.449 4.405 0 1 IIAF CCCc1cc(OC)c(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)cn1 117371476 BUBZHBNYZWWDEK-UHFFFAOYSA-N 436.552 4.358 0 1 IIAF C[C@H](Cc1ccccn1)NC(=O)c1nccnc1Oc1ccc(Nc2ccccn2)cc1 146139923 ONWAXLHYHNNLHF-QGZVFWFLSA-N 426.480 4.164 0 1 IIAF CC(C)(C)n1nnnc1[C@H](c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)CC1=O 210403120 DHLRIDCQMQODSD-QFIPXVFZSA-N 448.958 4.280 0 1 IIAF COc1ccc(-c2nc([C@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF 224698418 PLRSHXVGFPURIR-NSHDSACASA-N 435.550 4.283 0 1 IIAF in-vitro Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(C(C)(C)C)cc2[nH]1 586946165 NXVXRPMJVGKUGZ-QGZVFWFLSA-N 427.570 4.293 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)cc1 586950609 JWHGJPCVGXUYAZ-UHFFFAOYSA-N 434.237 4.383 0 1 IIAF O=C(O)c1cc(Br)cc2[nH]c(-c3n[nH]c4cc(OC(F)(F)F)ccc34)nc12 587122198 SSKQZKVLIRWCIT-UHFFFAOYSA-N 441.163 4.466 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc1)O2 587400537 QMYXUONGAQHFOE-JOCHJYFZSA-N 437.540 4.341 0 1 IIAF CCOC(=O)C(=O)c1c(-c2ccccc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587622262 HKLRJUCQTOXDOQ-UHFFFAOYSA-N 430.233 4.359 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Nc2ccc(N(C)C)cc2)N1 587757296 UHSDFDGEBYWPDC-ASSNKEHSSA-N 434.353 4.432 0 1 IIAF COc1ccc(CNC(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587757932 VOADAKAEFQOJOH-ASSNKEHSSA-N 435.337 4.053 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2S(=O)(=O)c2ccccc2)N1 587841950 SOYWMISBJSORAJ-RNODOKPDSA-N 449.345 4.250 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(N3CCOCC3)nc2Cl)N1 587852166 KOAHSHUHZQFVNK-OTYXRUKQSA-N 446.773 4.158 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cnc(-c3ccccc3)nc2)N1 962929228 SNPURYIPIFYDHE-BJKOFHAPSA-N 439.471 4.330 0 1 IIAF COc1ccc(Cl)c2c1CCN[C@]2(C)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 963256833 FZXUMKCWYJPQSZ-HSZRJFAPSA-N 449.016 4.178 0 1 IIAF C[C@]1(CCN2CCCCC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963452477 XIQZSGWQNASDIH-HOFKKMOUSA-N 445.563 4.411 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC(CO)CC1 1772605245 NMWCVOSZCSSBSK-UHFFFAOYSA-N 431.414 4.285 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCn2cncc2C1 1772619487 MXCFVKXNNQSXID-UHFFFAOYSA-N 439.397 4.293 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=CS[C@H]2N=CN(N)C(=O)[C@H]12 1857560493 WASCXNXYWNSHNS-PWFULFEPSA-N 441.641 4.244 0 1 IIAF CCOc1ccc(-c2cc3c(cn2)nc(O)n3-c2cc(OC)c(OC)c(OC)c2)cc1F 1857570800 REYVFHICYAGFKJ-UHFFFAOYSA-N 439.443 4.357 0 1 IIAF CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356481987 DOMPIYLJQFTRGI-IUDFOOJUSA-N 436.677 4.381 0 1 IIAF C[C@H](CCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356660902 VGNCAEIQHDZOLI-XPHCVMMMSA-N 447.528 4.019 0 1 IIAF Cc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2cccs2)cc1 8828461 BHVKSKZEEHBOPP-UHFFFAOYSA-N 434.970 4.222 0 3 IIAF COC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@@H]1c1cccc(Br)c1 95600764 WYTGNKCYGOTHEH-GOSISDBHSA-N 449.345 4.467 0 3 IIAF CCc1ccc2nc(N3CCC(C(=O)NC[C@H]4COc5ccccc5O4)CC3)sc2c1 4757389 URGWVHOFPQTOLB-SFHVURJKSA-N 437.565 4.031 0 1 IIAF O=C(N[C@H](NC(=S)Nc1cccnc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 13588816 NGYTUKPJYXGBDF-CYBMUJFWSA-N 438.167 4.148 0 1 IIAF Cc1ccc(-c2nc(CCC(=O)c3ccc(C[C@@H]4SC(=O)NC4=O)s3)co2)cc1 29489955 ZNFOAFSPJNWALU-SFHVURJKSA-N 426.519 4.421 0 1 IIAF CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2cnn(-c3ccc(F)cc3F)c21 49067623 ONVFZPXWBQZKQL-UHFFFAOYSA-N 448.473 4.353 0 1 IIAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@H](C)c2ccc3c(c2)OCO3)CC1 59126533 JCIRPZOCWWVWDA-OAHLLOKOSA-N 449.473 4.485 0 1 IIAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(N)(CC)CC)nn1 70463226 FOOAQIMYNYAEJU-AWEZNQCLSA-N 430.446 4.188 0 1 IIAF O=S(=O)(C1CCCCC1)N1CCN([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72101640 SNBIGQYCRPLBAJ-JOCHJYFZSA-N 434.005 4.105 0 1 IIAF COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1 73196018 LSMZQWHWUVFUIF-UHFFFAOYSA-N 443.551 4.305 0 1 IIAF COc1cc2nc(N3CCN(c4ccccc4F)CC3)nc(NCC(C)C)c2cc1OC 82136519 GYSQCPZAKLEXEP-UHFFFAOYSA-N 439.535 4.181 0 1 IIAF COCCCN[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 82180346 GGAGLYNVBDNJNO-QHCPKHFHSA-N 443.632 4.055 0 1 IIAF COc1cc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2C[C@@H]2CCCO2)ccc1O 82181449 RQXRTRRKCDXXDM-SFHVURJKSA-N 449.486 4.138 0 1 IIAF Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)c1 95874427 BDBWBOOYTAQCOQ-KCHLEUMXSA-N 427.592 4.482 0 1 IIAF Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)cc1 96922563 RIMXCIJOCJWMLK-MSOLQXFVSA-N 433.409 4.316 0 1 IIAF Cc1nc(-n2ccc(OCc3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1 103230879 DIPVPFWFBPWNMR-UHFFFAOYSA-N 431.517 4.111 0 1 IIAF Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ccccn3)cc1Br)C2=O 117659428 SWSTUEFSLLHHRJ-UHFFFAOYSA-N 436.265 4.205 0 1 IIAF O=C(Nc1ccc(Cl)cc1Cl)Nc1ncnc2c1cnn2CCN1CCCCC1 145058000 NMBXBYQFOCWSDR-UHFFFAOYSA-N 434.331 4.263 0 1 IIAF O=C(C[C@H]1CCOC1)N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166741895 UTMYGBQASGHHPI-WZONZLPQSA-N 446.551 4.108 0 1 IIAF O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1 169710509 MWNLSPFRYZOYBO-LJQANCHMSA-N 434.477 4.315 0 1 IIAF CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1cccc([N+](=O)[O-])c1)CC(C)(C)CC3 206149731 CJOKBSAEXRAEIR-IBGZPJMESA-N 436.512 4.481 0 1 IIAF Cc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)c1 218452267 YBKVGRQSYAWVKA-LBPRGKRZSA-N 435.837 4.402 0 1 IIAF CC(=O)O[C@@H]1/C=C(\C)[C@H](O)C[C@@H]2O[C@]2(C)C[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1C(C)C 238777956 APXHKNWHWXSBRB-KNZQUBHLSA-N 442.552 4.074 0 1 IIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccccc3)cc(N)n2)CC1 299869953 VRUVSLJUGFXLIF-SSPYTLHUSA-N 428.580 4.496 0 1 IIAF CCCCCCC1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299875436 CYPJVMNATYAEJC-DCEDVJGZSA-N 438.568 4.429 0 1 IIAF O=S(=O)(c1cc(-c2nc3cnc(Cl)[nH]c-3n2)ccc1Cl)N1CCc2ccccc21 586954853 HSJFWIHPRFSSAP-UHFFFAOYSA-N 446.319 4.030 0 1 IIAF Brc1cnc2c(-c3nc4cc(I)ccc4[nH]3)cccn12 587008568 YRTORXAFVPENGN-UHFFFAOYSA-N 439.054 4.245 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc4c(c3)NC(=O)CS4)nc2c1 587043773 MQTFLAKKDVMFOI-UHFFFAOYSA-N 432.299 4.213 0 1 IIAF CC(C)COc1cc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2cc1Br 587225002 MFIZIBBSBFHBDW-AWEZNQCLSA-N 446.345 4.444 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CCC(=O)CC1 587233848 FGWAKBPAEOHOJH-UHFFFAOYSA-N 448.392 4.475 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H](F)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587332866 DWDBKFSKNOWJMG-SFYKDHMMSA-N 431.435 4.218 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419939 VESRNVBJIVHXKR-IIBYNOLFSA-N 431.282 4.054 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC)CC2=O 587474231 FRCVLBDPJYFMNG-HYBUGGRVSA-N 447.528 4.011 0 1 IIAF COc1nccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1NC(=O)C(C)(C)C 587575505 CMGJKPLFOIHWFE-XMSQKQJNSA-N 448.475 4.483 0 1 IIAF COc1c(NC(=O)C(C)(C)C)ccnc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580608 SRZUZVSYFBYQAB-FDDCHVKYSA-N 448.475 4.483 0 1 IIAF CC(C)(C)OC(=O)N1[C@H]([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)COC1(C)C 587585816 GPKAFSFJQDLIMW-KLHJMIIUSA-N 441.480 4.094 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCN(C(=O)c1ccccc1)CC2 587594192 LZURVMGDIQSUTO-ATIYNZHBSA-N 429.472 4.419 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)c(F)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587715540 IBOVEHCAMBXUQL-HOGDKLEQSA-N 446.238 4.346 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2ccc(N(C)C)cc2)N1 587753066 FTZRYKDUWBKTMI-ASSNKEHSSA-N 434.353 4.432 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCc2ccc(OCC(=O)O)cc2)N1 587798753 ZCZGSTUOFKXMKD-LRTDBIEQSA-N 436.321 4.434 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nncc(-c2ccc(C)c(C)c2)n1 587868926 XDTHRJHPBABMHM-UHFFFAOYSA-N 426.402 4.431 0 1 IIAF CCN(CC)CCCNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C 618007523 MGJQJROSBFYROR-UHFFFAOYSA-N 437.613 4.024 0 1 IIAF COc1ccc2c(c1OC)[C@](C)(c1cc3c(cc1Br)OCCO3)N(C)[C@H](C)C2 962635495 RVPQKCHCSZJFFS-DMZKTXOQSA-N 448.357 4.377 0 1 IIAF COc1ccc(-c2cc([C@@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)on2)cc1 962697713 LVDHMGIQEAGHKS-PKOBYXMFSA-N 436.361 4.196 0 1 IIAF C[C@]1(CC(=O)Nc2nc3ccccc3s2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962729662 IWPYLNXZLBSHMZ-MGPUTAFESA-N 433.455 4.186 0 1 IIAF COC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)c2ccsc2CCN1Cc1cccnc1 962998662 OMHJUWVISZOJSH-XMMPIXPASA-N 433.533 4.108 0 1 IIAF COc1cc([C@]2(C)c3c(F)cccc3C[C@H]3CCCN32)ccc1S(=O)(=O)C(F)F 963098642 IVUYEKODIQUKBG-QVKFZJNVSA-N 425.472 4.115 0 1 IIAF O=C1c2cc(-c3ccnc(Nc4ncco4)n3)ccc2CN1[C@@H](CO)c1cccc(Cl)c1 1857570223 DYLHCSOJUYDTIZ-FQEVSTJZSA-N 447.882 4.218 0 1 IIAF C=CC(=O)N1CC[C@@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1 1857601005 ZMYXCQOKPQVAIY-OAHLLOKOSA-N 433.537 4.172 0 1 IIAF COc1ccc(-c2c(C(N)=O)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857607637 VVURWYYQXWXSQX-UHFFFAOYSA-N 436.471 4.131 0 1 IIAF CO[C@@H]1O[C@@H]2c3c(cnc(C(=O)CO)c31)C[C@H](O)[C@@H]1C3=C(C(C)C)CC[C@@]3(C)CC[C@@]21C 2356334423 GOSSDHHYVCWSCT-FSQWJQBCSA-N 441.568 4.059 0 1 IIAF CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1ccn[nH]1)c1cccc(OC)c1 13150726 AHKHCOSJCHTAOQ-IBGZPJMESA-N 426.542 4.173 0 3 IIAF COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@@H]3CCCO3)[nH]n2)c(C)c1 61907477 CWHIWDRQHTULEA-KRWDZBQOSA-N 425.460 4.343 0 3 IIAF COc1ccc([C@@H]2CC(c3cccc(Cl)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958724 NJQOTQOHFDBQLJ-QFIPXVFZSA-N 441.940 4.352 0 3 IIAF O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(OC(F)(F)F)cc1 13607642 GPGKITHSXNNQNV-CQSZACIVSA-N 439.459 4.162 0 1 IIAF CC(C)CN[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@@H]12 25432524 NNLMHEABEOKNPO-WSOYEBOPSA-N 430.552 4.003 0 1 IIAF biogenic COc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)nn(CCO)c2=O)cc1OC 29203458 PEILNIQNJGPPCO-UHFFFAOYSA-N 428.488 4.254 0 1 IIAF O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12 34949168 SDCQWRYGVULXRA-UHFFFAOYSA-N 439.518 4.115 0 1 IIAF CC(C)CNc1nc(NCCCN2CCCC[C@@H]2C)ncc1C(=O)NCc1ccccc1 45321434 KTCWYDMMEIBDJO-FQEVSTJZSA-N 438.620 4.151 0 1 IIAF CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1 71333464 REVJWBKRFPCIRN-QGZVFWFLSA-N 444.453 4.303 0 1 IIAF CCCCOCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081069 GQQKFKOJZUAQTM-GOSISDBHSA-N 442.537 4.104 0 1 IIAF Cn1cc2c(nc(N(Cc3ccccc3)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1 95575671 JFCOJDOZDJSKRE-UHFFFAOYSA-N 435.491 4.478 0 1 IIAF O=C(C1CCCC1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95873188 VCQGSBPJXFZGLC-GSDHBNRESA-N 436.571 4.434 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cccnc5)C[C@@H]34)cc2)c1 95873907 CGMZDTLHIXRJMO-UPRLRBBYSA-N 427.592 4.482 0 1 IIAF C=CS(=O)(=O)Nc1cccc([C@@H](c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1 102199248 OJOGFYKVHCUTBI-FQEVSTJZSA-N 429.538 4.432 0 1 IIAF CN[C@@H](COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103303332 YFUIAROYVNJDHR-KRWDZBQOSA-N 447.392 4.010 0 1 IIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(CC(F)(F)F)C1=O 141935923 UZBVSCDDAIUIEZ-RWRPHHHKSA-N 449.517 4.075 0 1 IIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1 169309287 RKILQDBEPHSTGP-HDICACEKSA-N 442.571 4.279 0 1 IIAF COc1ccc2c(c1)CN(C[C@@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2 220891682 MCDQDWMLLROWLG-HSZRJFAPSA-N 443.547 4.047 0 1 IIAF C[C@H](/C=C\C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 255261563 QSXDPPCWQOXDPP-GVSYYDOSSA-N 448.644 4.251 0 1 IIAF N[C@H](Cc1nc2c(I)cnc(Cl)c2[nH]1)c1ccccc1Cl 587057658 QJYTXLQIVYMZFW-SNVBAGLBSA-N 433.080 4.112 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4cc(Cl)c(OC)cn4)nc3c2)cc1 587064360 AESCYHQPDDEXRM-UHFFFAOYSA-N 444.900 4.096 0 1 IIAF FC(F)(F)CCc1ocnc1-c1nc2c(I)cnc(Cl)c2[nH]1 587091698 HZBZMFFPPDELBM-UHFFFAOYSA-N 442.566 4.366 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cccnc1N1CCC(C(=O)OCC)CC1)CC2=O 587475150 MPHMRAWXHWXRBV-JOCHJYFZSA-N 438.524 4.226 0 1 IIAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1cc(F)ccc1F 587622663 QXBWPTCLWBVTGO-UHFFFAOYSA-N 434.196 4.103 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)n3cc(C)cn3)c(=O)c3ccccc23)c(O)c1 587667700 QIOZJXYLCSOIRV-KRWDZBQOSA-N 445.523 4.022 0 1 IIAF CC(=O)OC[C@@]1(c2ccc(F)cc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587725863 SCGKJLYRAKTONP-OVWNDWIMSA-N 428.248 4.207 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1c(Br)cnn1C 587863483 ALPMXSXBHKNAJA-UHFFFAOYSA-N 443.223 4.152 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)n1nc(C(F)F)cc1C 587868614 PSJLKBCPHMEUBS-JTQLQIEISA-N 429.349 4.316 0 1 IIAF c1ccn2c3c(nc2c1)CCN[C@]3(c1ccc(CN2CCSCC2)cc1)C1CCCC1 962987480 MLCIKVGPRLLMKT-SANMLTNESA-N 432.637 4.463 0 1 IIAF Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCCc1ccncc1 1772657329 JSQGREXNZIYBPZ-UHFFFAOYSA-N 429.351 4.482 0 1 IIAF CC(C)c1ccccc1OC[C@@H](C)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 1857638962 LSRQLXUSZBYLMO-GOSISDBHSA-N 434.577 4.159 0 1 IIAF COc1ccc(-c2cn(CCn3c(=N)sc4cc(OC(F)(F)F)ccc43)nn2)cc1 1857744770 VTGLHLAKNCZJDG-UHFFFAOYSA-N 435.431 4.048 0 1 IIAF CCOc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1OC 8686405 ZXLQIKBYLSJLEQ-FOWTUZBSSA-N 441.915 4.023 0 3 IIAF COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1 13526264 QQXFYZWQVQXWMO-JLHYYAGUSA-N 427.976 4.080 0 1 IIAF O=C(Nc1cc(-c2ccccc2)ccc1N1CCNCC1)c1cc2ccccc2oc1=O 14962101 KHDMWLZSDRWJGD-UHFFFAOYSA-N 425.488 4.122 0 1 IIAF CCCC(CCC)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1 40873252 WAYXGQQAAJBVKY-DGJFXRHUSA-N 444.446 4.406 0 1 IIAF COc1ccc([C@@H]2[C@@H](c3cccc(O)c3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 66258918 KFRZZCDKHYXQMZ-DHIUTWEWSA-N 435.476 4.298 0 1 IIAF O=C1Nc2ccccc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1 84706120 BXARPOFIKWMNCB-OQKWZONESA-N 427.504 4.265 0 1 IIAF CCOC(=O)[C@@]1(C(=O)Nc2ccccc2Cl)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 95593787 LUXJCQJRSKGJIV-PEBXRYMYSA-N 433.888 4.041 0 1 IIAF CN1[C@@H]2CC[C@@H]1[C@H](C(=O)OC/C=C/I)[C@H](c1ccc(Cl)cc1)C2 100899277 FKTFVZQHVASJNO-UHPZSHDNSA-N 445.728 4.398 0 1 IIAF Cc1cn2cc(-c3cc4ccc(N5CCN(C(C)(C)C)CC5)cc4oc3=O)nc2c(C)n1 146336817 KBXWTNXEDMYCPE-UHFFFAOYSA-N 431.540 4.040 0 1 IIAF CNc1nc(Nc2ccc(C(=O)N3CCC[C@H](C(F)(F)F)C3)cc2OC)ncc1Cl 147709767 NIDXTWKAMAHCAC-LBPRGKRZSA-N 443.857 4.338 0 1 IIAF Cc1cccc(S(=O)(=O)N(C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1 150069505 SAKIRMATJDPUKK-UHFFFAOYSA-N 427.366 4.132 0 1 IIAF COCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695481 WQYCSZMNJHLTPM-DHIUTWEWSA-N 447.487 4.428 0 1 IIAF COc1ccc(C(=O)Nc2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)cc1OC 207443679 MGMHEYNWBNTIOF-UHFFFAOYSA-N 430.482 4.105 0 1 IIAF COc1ccc(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 215512849 NPFMHKXKTYDSSK-UHFFFAOYSA-N 426.885 4.155 0 1 IIAF COc1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cccnn2)cc1Cl 473194430 DWTAQEDTCKCOHD-UHFFFAOYSA-N 426.281 4.385 0 1 IIAF COC(=O)c1cc2[nH]c([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc2cc1OC 587190368 HQJSVJSZUAHOGP-LJQANCHMSA-N 425.485 4.314 0 1 IIAF Cc1ccc2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(C(=O)O)=CO2 587355855 GPDCJEVFYCVQGH-RDGATRHJSA-N 432.403 4.455 0 1 IIAF C/C(=C\[C@@]1(c2ccc(Oc3ncccn3)cc2)CC(=O)c2cc(C)cc(N)c2O1)N(C)C 587385861 FNKPQUVWYICALL-MIWMXLOXSA-N 430.508 4.486 0 1 IIAF CCOC1CCN(C(=O)Nc2cccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)c2)CC1 587396253 REHZGMDVXUVTRT-RUZDIDTESA-N 437.540 4.491 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CC)c2cc(Br)ccc21 587459948 ZWCUUZFIHWEOQC-NRFANRHFSA-N 430.298 4.334 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCCN(C(=O)OC(C)(C)C)/C1=C\N(C)C)CC2=O 587477322 XNEHIMQHIOSISG-ZTTNJJDWSA-N 430.545 4.483 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)c(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558189 RDAIECDZAUDXCU-FDDCHVKYSA-N 444.361 4.230 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587594142 LIBHBPMPHYASLD-QOEFQVSFSA-N 425.481 4.370 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(O)cc3)c(=O)c3ccccc23)c(O)c1 587665192 OHSFGHCLTOONTA-UHFFFAOYSA-N 429.476 4.009 0 1 IIAF CCn1cc(Br)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587679198 DUQCTSDEHHMJPG-FVMDXXJSSA-N 431.147 4.365 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OC(=O)c3ccnn3C)cc2)N1 587758275 IIPCEMUDEHTETP-MPBGBICISA-N 444.304 4.165 0 1 IIAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCC(=O)O 587791386 IALLTAAYRYPNMT-PRWKNARSSA-N 438.293 4.074 0 1 IIAF COC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587801034 CIFFVGKBFOUCMS-WSVYEEACSA-N 447.304 4.029 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)([C@H]2C(=O)[C@@]3(C)CC[C@H]2C3(C)C)N1 587828787 PQVOIAFZDMAWJU-QZIQZBQISA-N 438.337 4.044 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](Cn2ccsc2=NC(C)=O)(c2ccccc2)N1 962941049 BHXTXOCYEVEAQB-KBMIEXCESA-N 430.577 4.346 0 1 IIAF COc1ccc2c(c1)[C@]1(CC(=O)O2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832365 OTJKBHKGUDIAPT-MHZLTWQESA-N 440.499 4.454 0 1 IIAF O=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NC(=O)Nc4ccccc4)cc23)c1 1772629320 XFYZEMMAKSZBNW-QXMHVHEDSA-N 441.447 4.453 0 1 IIAF CC(C)C[C@H](O)C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356746001 LURCZQZSQSJVFE-OHWDYFSYSA-N 436.677 4.381 0 1 IIAF C[C@H]([C@@H](O)c1ccccc1)N(C)c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1 2497943 CPOQAHQYKNEQSY-UZUQRXQVSA-N 446.576 4.310 0 1 IIAF COc1cccc(OC)c1OCCNC[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1 13517486 MPNXRNLTIOOSKE-AMGIVPHBSA-N 449.547 4.246 0 1 IIAF Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cccc2n1 28887251 XJPPJJAODBUHAJ-UHFFFAOYSA-N 449.526 4.347 0 1 IIAF CC(C)(C)OC(=O)N[C@]12CCCC[C@H](CC1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 29128452 ALYQLYNHAPURPD-HNJNHCNJSA-N 435.011 4.296 0 1 IIAF O=C(N[C@H]1CN(Cc2ccccc2)CCC[C@@H]1O)c1ccc(OCc2ccccc2)cc1 34518341 UTAMDSHXFLNCGA-UIOOFZCWSA-N 430.548 4.021 0 1 IIAF biogenic CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N3CC[C@@H](N)C3)nc21 45285214 HCVOJJCMECPKGE-OAQYLSRUSA-N 427.556 4.224 0 1 IIAF Cc1ccc2c(N3CCN(CCc4c(C)ccc5c4CCC(=O)N5C)CC3)cccc2n1 64560425 PDLXDQOODGXTSQ-UHFFFAOYSA-N 428.580 4.125 0 1 IIAF COc1cc(CCC(=O)C[C@@H](O)CCc2ccc(O)c(OC3CCCC3)c2)ccc1O 85632492 UEDVELLBEWBTJF-FQEVSTJZSA-N 428.525 4.313 0 1 IIAF biogenic,in-vitro Cc1nn2c(NCCO)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C 95584807 YLMHYWAUKMJLBJ-UHFFFAOYSA-N 448.489 4.254 0 1 IIAF CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ncc(C(=O)O)s2)cn1 116504255 WFCZIFRCTPBZSY-UHFFFAOYSA-N 443.432 4.187 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(Oc3ccc(F)cc3)nc2)n1 142154407 COTZKAKHXASWPG-KBXCAEBGSA-N 438.463 4.352 0 1 IIAF COCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696115 ASXCZCGWGYHYBW-VXKWHMMOSA-N 448.544 4.455 0 1 IIAF Cc1onc(-c2ccc(Cl)cn2)c1CO[C@H](c1ccc(C(N)=O)cn1)C(F)(F)F 169707492 HCBIDIPXBZFXET-MRXNPFEDSA-N 426.782 4.013 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(C(C)=O)cc2[nH]1 586956627 QAGGPDASGDKIKX-UHFFFAOYSA-N 447.516 4.193 0 1 IIAF CCCCc1c(CC(=O)N[C@@H]2CCOC2=O)nc2c(C)ccc3c2c1-c1ccccc1C3=O 586997539 SKXGJDGTMBAALH-HXUWFJFHSA-N 442.515 4.071 0 1 IIAF COC(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1OC 587081603 RHZHJSHOYGEAMM-UHFFFAOYSA-N 433.855 4.388 0 1 IIAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4c(C)ccc5c4c(c3C[C@H]2CN1)-c1ccccc1C5=O 587096430 JRPXIEZFGVCSEA-WCJKSRRJSA-N 426.516 4.011 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](Cn2cccnc2=O)(c2ccccc2)[C@H]1c1ccc(F)cc1 587335894 ILUNUQNHBWGTTR-OZXSUGGESA-N 442.446 4.043 0 1 IIAF CCOC(=O)[C@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350987 MAQILEICCJBKEE-RCZVLFRGSA-N 436.435 4.357 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)ncc1Br)[C@@H](C2)C3=O 587417558 NWRUNTROAWDZGT-QFYYESIMSA-N 425.076 4.104 0 1 IIAF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1CC(=O)O 587577498 NZMBISLEAYIRQT-RDGATRHJSA-N 429.428 4.443 0 1 IIAF CCn1ncc(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587722279 RZKNRMGRNIQHII-GIGQVBGESA-N 444.295 4.381 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CCCN2C(=O)c3ccccc3C2=O)N1 587759572 GNUWLYKACWZVSM-PXAZEXFGSA-N 431.305 4.240 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1ncc(Br)c1C 587861240 ODGKDBNSBPBFTH-UHFFFAOYSA-N 443.223 4.185 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3ccccc3)(c3ccc(F)cn3)N12 962670472 QWRFZRKNOMVACL-CLJLJLNGSA-N 427.479 4.159 0 1 IIAF CCOC(=O)CC[C@@]1(c2cccs2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707258 PAJGADATJCVPAF-DNVCBOLYSA-N 445.434 4.092 0 1 IIAF CSc1ccccc1[C@]1([C@H]2CC[C@@H](C(=O)O)C2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963035657 SOQNCYBEDRIHFJ-DKWVCNRLSA-N 436.577 4.206 0 1 IIAF CC(C)C(C/C=C1\C[C@](CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)C(C)C 1772604890 JSXUDEUMWQFINT-SMVBDFJKSA-N 427.541 4.258 0 1 IIAF CC(C)(C)NC(=O)[C@H]1CCN(Cc2cccc(NC(=O)Cc3ccc(F)cc3Cl)c2)C1 1772608274 AUBOSVZOUKPBHH-SFHVURJKSA-N 445.966 4.397 0 1 IIAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN(C)Cc2ccccc2)c1 2356458910 VICWOGQELNUADA-GIWBLDEGSA-N 438.641 4.372 0 1 IIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](C)[C@]23Cc2c(O)cc(C=O)c(C=O)c2O3)C1(C)C 2356841300 NGTQGIQBGFCNOR-RIHQWJQOSA-N 428.525 4.495 0 1 IIAF CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)cc2c1 8666945 HJWNWGBVAHIYOD-UHFFFAOYSA-N 430.460 4.255 0 3 IIAF O=C(c1nc2ccccn2c1CN1CCC[C@@H](c2nc3ccccc3o2)C1)N1CCCC1 13636934 NJQAHTFEALWHET-GOSISDBHSA-N 429.524 4.091 0 3 IIAF COc1ccc(-c2noc(-c3ccccc3)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 774020 XLCXNJITUXZAMS-OAQYLSRUSA-N 428.488 4.351 0 1 IIAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 4424128 BOXRUELCJUEBJH-FBQMUFCQSA-N 438.612 4.471 0 1 IIAF COC(=O)c1[nH]c(C(=O)OC)c(-c2c[nH]c3ccc(O)cc23)c1-c1c[nH]c2ccc(O)cc12 13387717 GTHIVVRMSDWBAX-UHFFFAOYSA-N 445.431 4.296 0 1 IIAF biogenic CCCc1c2c(cc(C(=O)OC)c1C(=O)OC)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@H]1C=C2 27524423 KSALJMQWTOCXNG-OWAUWMPXSA-N 428.525 4.476 0 1 IIAF CC(C)=CCc1c([C@@H]2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@@H](O)[C@H]2O 40867316 YJRPYTOREHMPPM-APTRMMRNSA-N 426.509 4.238 0 1 IIAF biogenic CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCC1 64527893 CQJCMAHTSPVMHW-BJKOFHAPSA-N 444.566 4.339 0 1 IIAF COc1ccc([C@@H]2[C@H](C)C(=O)[C@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)Cn2ccnc2)cc1 71329717 BAKWTAHNLSSCMX-MSFWWKAZSA-N 447.535 4.066 0 1 IIAF O=C(c1ccno1)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72102256 YJGOFSXULJRCND-FQEVSTJZSA-N 430.430 4.072 0 1 IIAF COc1cc2nc(N3CCSCC3)nc(NCc3c(F)cccc3F)c2cc1OC 82128984 XMWWMIGYQQQLRL-UHFFFAOYSA-N 432.496 4.091 0 1 IIAF O=C1Cc2ccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cc2N1 84651864 IKXDZCIRCQRTQF-UHFFFAOYSA-N 435.871 4.108 0 1 IIAF O=S1(=O)CCC([C@H]2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1 84671842 UAWQTTVKSRHYOM-FYYLOGMGSA-N 446.576 4.311 0 1 IIAF COc1cc(OC)c(Cl)c(-c2ccc(C(=O)NC3=NN=CC3)c3nccnc23)c1Cl 96173392 JDPOLFLHFCMDEF-UHFFFAOYSA-N 444.278 4.139 0 1 IIAF Cc1ccc(C(=O)C[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)cn1 100637002 CBKNSDRZPWMUDC-SZPZYZBQSA-N 448.611 4.311 0 1 IIAF COC(=O)c1cccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1 101507595 HCLHQXIKECFBKI-XAMPDORNSA-N 426.557 4.431 0 1 IIAF COCc1ccnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N(C)C)cc4c3)n2)c1 144259835 BGPTUSMZWDUIMJ-UHFFFAOYSA-N 436.903 4.265 0 1 IIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1ccccn1)CC2 144330035 NDIUIRLMMGSJLI-UHFFFAOYSA-N 448.494 4.041 0 1 IIAF CC(=O)c1ccc(OCc2cccc(Oc3cc(-c4nnn[nH]4)ccn3)c2)c(Cl)c1O 149565434 VDWCGWUJQRLILT-UHFFFAOYSA-N 437.843 4.195 0 1 IIAF COc1ccccc1N(Cc1cccc(Br)c1)C(=O)CCCCCC(=O)NO 207605431 AGOWPMUQHRCPEE-UHFFFAOYSA-N 449.345 4.447 0 1 IIAF CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@H]1[C@H](C)[C@@H]1NC[C@@H](C)C[C@@H]1O 255263588 RVCJJKABDDFKNP-MLUTZDGXSA-N 429.645 4.100 0 1 IIAF CCOC(=O)[C@@H]1Cc2c(nc(C)n2C)-c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586987863 SXQABWFEWQCSAH-OAHLLOKOSA-N 439.471 4.064 0 1 IIAF Nc1ncc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c(-c2ccccc2Cl)n1 587060380 DQJJRFAYLARIBK-UHFFFAOYSA-N 426.189 4.336 0 1 IIAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(Br)cc(C(=O)O)c4[nH]3)cc2N1 587124458 ABYRYIFXNSFNHS-KBUNVGBDSA-N 444.211 4.195 0 1 IIAF O=C1C[C@@H](c2nc3cc(Br)c(F)c(F)c3[nH]2)CN1Cc1ccc(F)cc1F 587148656 JNXAPTPNYZPEFF-SECBINFHSA-N 442.210 4.398 0 1 IIAF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4c[nH]c(=N)[nH]c-4n3)c12 587167643 ATVHISIUETZXQO-UHFFFAOYSA-N 428.475 4.258 0 1 IIAF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587190027 FTQWJQVHQGKNEM-JOCHJYFZSA-N 436.556 4.351 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)CC(=O)c2ccc3c(c2O1)CCCC3 587527473 WZIZQPWONBUEIC-AREMUKBSSA-N 436.504 4.347 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(-c2ccccc2)cc1)C(O)O 587606727 FQVUATQUQMPUPB-WNCULLNHSA-N 440.451 4.227 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cccc(Br)c12 587683926 PQLVIPGGWRPWAK-QPFGOUBPSA-N 440.110 4.081 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2-c2ccc3c(c2)OCO3)N1 587799517 XONUNORDPMQRIC-FVINQWEUSA-N 430.277 4.331 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587839491 HIWXXZGQGAGIDT-BUXKBTBVSA-N 441.366 4.148 0 1 IIAF Cc1ccc(Cn2ccc3c(c(=O)ccn3-c3ccc(N)c(C(F)(F)F)c3)c2=O)c(C)c1 653915672 TVMJMJQLFWPYFU-UHFFFAOYSA-N 439.437 4.419 0 1 IIAF CC(=O)c1ccc2c(c1)[C@@](C)(CCC(=O)C(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962633374 VHMSDEWQMJCWHI-YADARESESA-N 431.529 4.356 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccccc2)(c2ccc3nc[nH]c3c2)N1 962979507 SOTILYLGGYXHMP-WMZHIEFXSA-N 439.849 4.385 0 1 IIAF O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccccc1 1772634230 BLNKUCXNQVZRQV-UHFFFAOYSA-N 448.498 4.161 0 1 IIAF CC(C)[C@]12C[C@@H](OCCO)[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1 1857552258 VSRTWNNMJPDXQM-CHJONEGKSA-N 428.569 4.239 0 1 IIAF C[C@H]1CN=C(C(=O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)C1 2356357922 WKWLRYIJQILBLO-RTKWJYNDSA-N 441.612 4.050 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(=O)[C@@](C)(OC(C)=O)[C@@H]5[C@@]4(C)CC[C@@H]32)C1 2356640450 CCMIOPBUEZFEFX-NAJQEIELSA-N 444.568 4.354 0 1 IIAF COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3OC)c(O)nc2c1 13570831 IDDLKAOKWZKTAP-IBGZPJMESA-N 437.496 4.171 0 3 IIAF CC(=O)n1cc([C@@H]2C=C(C(=O)Nc3ccccc3)O[C@H](OCCCCO)C2)c2ccccc21 13634896 AOCOTVKZUPGBBT-CLOONOSVSA-N 448.519 4.443 0 3 IIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)N(C)C 4205001 QKLGVYVUQJYTDJ-UYAOXDASSA-N 447.329 4.036 0 1 IIAF O=C(O)C[C@H]1CC(CNC(=O)CCCc2ccc3c(n2)NCCC3)=CCc2ccccc21 13819517 XGZVUDGXURHWEC-OAQYLSRUSA-N 433.552 4.010 0 1 IIAF COc1ccc([C@H]2SC(N)=Nc3c2c(C)nn3C(=O)c2ccc(Cl)cc2)cc1OC 17222133 OCCVKIPVCAFJRA-GOSISDBHSA-N 442.928 4.333 0 1 IIAF C[C@H](c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H](N)C(F)=C1CCCC1 29126088 NBLWLYVRVVAYFB-BONVTDFDSA-N 433.427 4.259 0 1 IIAF CC(C)NC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 33918801 IUFXIRJLMSYWJR-OFHXDSJMSA-N 442.625 4.140 0 1 IIAF biogenic C[C@@H](OC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O 45258689 QLWZPHPMHRLSDU-NLFFAJNJSA-N 441.527 4.446 0 1 IIAF CSc1ccc(Cc2nn(CN3CCN(c4ccc(F)cc4)CC3)c(=S)o2)cc1 64436267 HNAKHIBHQAYKRA-UHFFFAOYSA-N 430.574 4.437 0 1 IIAF O=C(c1cccs1)N1C[C@H](O)[C@@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(Cl)cc1 72134895 DTUWFWFHFNQHKM-QYZOEREBSA-N 428.945 4.060 0 1 IIAF CC(C)C[C@H]1C(=O)N[C@@H](c2cccs2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1 103265423 RFGBLUXWYFDLLH-MSOLQXFVSA-N 427.501 4.270 0 1 IIAF CC(C)[C@H](CCc1ccc2c(c1)OCCCO2)NC(=O)[C@@H]1CCN(Cc2ccccc2)C1 114099027 UXAKXWYQKQCQIX-RPWUZVMVSA-N 436.596 4.443 0 1 IIAF CS(=O)(=O)c1ccc(-c2nc(C3CCNCC3)oc2Sc2ccc(Cl)cn2)cc1 147072639 FNXOIGLOHNOQKF-UHFFFAOYSA-N 449.985 4.412 0 1 IIAF CN(C)c1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694972 CSCQYKSWRGHIBK-FCHUYYIVSA-N 445.519 4.296 0 1 IIAF COCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695471 UEWYIKYGYQYLLZ-XZOQPEGZSA-N 447.487 4.428 0 1 IIAF FC1(F)CN[C@H](CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)C1 226069542 HBEOMZCCUDXGFY-AWEZNQCLSA-N 446.933 4.154 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1OC 586974715 GLQOMWDBQLMWNT-CQSZACIVSA-N 432.652 4.322 0 1 IIAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(C(F)(F)F)ncc2[nH]1 586980125 KGZSDUWYWLLNNP-UHFFFAOYSA-N 430.180 4.139 0 1 IIAF COC(=O)c1ccc2[nH]c(-c3cc(C)nc4c3c(C)nn4Cc3ccccc3Cl)nc2n1 587062561 XPNYBICGNKKKPN-UHFFFAOYSA-N 446.898 4.475 0 1 IIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccnc(Cl)c2[nH]1 587140038 AARKMJKEZGTEGW-AWEZNQCLSA-N 431.320 4.470 0 1 IIAF C[C@@]1(CC(=O)NCc2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546075 IDUWQFBDJABVGC-QPPBQGQZSA-N 437.879 4.472 0 1 IIAF COC(OC)c1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccnc1Cl 587552249 PCWJIPNCUFOXRT-FXAWDEMLSA-N 427.840 4.435 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587582461 LIBHBPMPHYASLD-WQFQCULDSA-N 425.481 4.370 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12C[C@H]1COC[C@@H](C2)N1Cc1ccccc1 587585100 BBXQUKJEWQRAAX-IYAFZESISA-N 443.499 4.156 0 1 IIAF CCOC(=O)C[C@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587712113 ZMZLOMXGDVJTNX-CLAHSXSESA-N 448.201 4.469 0 1 IIAF CC1=C[C@]2(CC(=O)N1Cc1cccnc1)N[C@H](C)Cc1ccc(F)c(Br)c12 587756836 FTAOOLBCMDVABS-LRTDBIEQSA-N 430.321 4.049 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(C/C=C/c3ccc(OC)cc3OC)nc2c1 587929771 PWGHIXHVAFVQNH-SNAWJCMRSA-N 431.286 4.385 0 1 IIAF O=C(O)c1cc(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(O)cc2)ccc1O 653718838 WBJSUBDPLQOEFY-SIKLNZKXSA-N 437.835 4.424 0 1 IIAF CCOC(=O)[C@H]1CC[C@@]2(CN1C(=O)OC(C)(C)C)c1cc(OC)ccc1CCN2C(C)C 962093859 UFDZNAKAXNPZFM-PXDATVDWSA-N 446.588 4.120 0 1 IIAF CC(=O)c1ccc2c(c1)[C@H](c1cn(C)c3ncccc13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962622898 KFURPKRTWOUQLL-LEWJYISDSA-N 449.507 4.112 0 1 IIAF O=C(O)CCCC[C@@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962729834 JYKRBMTVVSANLF-RXVVDRJESA-N 441.396 4.499 0 1 IIAF O=C([C@H]1Cc2ccccc2[C@](c2cccc(CN3CC=CC3)c2)(C2CC2)N1)C(F)(F)F 962766609 OSVXQTWSLWNWBY-ISKFKSNPSA-N 426.482 4.358 0 1 IIAF CC[C@@]1(c2ccc(F)cn2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963145946 VZEOXHVXNGKOMB-RUZDIDTESA-N 435.499 4.172 0 1 IIAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccc(F)c(F)c3)C2=O)cc(OC)c1OC 1857569979 AXCNXGMEKRAXDL-YXVPWWKOSA-N 443.446 4.236 0 1 IIAF O=C1c2cc(-c3ccnc(Nc4ncco4)n3)ccc2CN1[C@H](CO)c1cccc(Cl)c1 1857570224 DYLHCSOJUYDTIZ-HXUWFJFHSA-N 447.882 4.218 0 1 IIAF O=c1c([C@H]2NCCc3c2[nH]c2ccccc32)c(O)nc(S)n1-c1ccc2ccccc2c1 1911580404 HMGXGSVRLCAFDT-JOCHJYFZSA-N 440.528 4.096 0 1 IIAF CC(=O)Oc1cc2c(c3c1C[C@]1(O3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]31C)COC2=O 2356460932 PJESPSIKOWXXBQ-WZSWLMLMSA-N 428.525 4.189 0 1 IIAF C[C@]1(Cc2ccc(Cl)cc2)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 61926566 SGXJNPNMYOBLQB-JOCHJYFZSA-N 432.973 4.404 0 3 IIAF COc1ccc2nc3n(c(=O)c2c1)-c1ccc(Cl)cc1C(=O)N[C@@H]3Cc1ccccc1 61948320 GNBDDYTVUFSVHH-HXUWFJFHSA-N 431.879 4.075 0 3 IIAF Cc1cccc(C)c1-n1nnnc1[C@H](C1CC1)N1CCN(C/C=C/c2ccccc2)CC1 72139970 YJOYEKYHKYONQI-FRHHVXPKSA-N 428.584 4.061 0 3 IIAF COC(=O)/C=C/c1cc(OC)c2oc(-c3ccc(OC)c(OC)c3)c(C(=O)OC)c2c1 1645372 YBGVFDLRURHAGE-RMKNXTFCSA-N 426.421 4.098 0 1 IIAF CSCC[C@@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1)C(=O)O 13781634 JTCMVYSMLZJQND-JOCHJYFZSA-N 435.549 4.297 0 1 IIAF Cc1cccc(C)c1N1CCN(CCC2CCN(C[C@H]3COc4ccccc4O3)CC2)C1=O 13813717 XEVPCWZBRVLBPV-QHCPKHFHSA-N 449.595 4.488 0 1 IIAF COc1cccc2c(C(=O)N[C@@H]3CC(C)(C)CCC3(C)C)cn(CCN3CCOCC3)c12 13817356 NGZFHFGSCIGBSV-JOCHJYFZSA-N 441.616 4.317 0 1 IIAF CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12)C=CC(C)(C)O4 14690577 WDKDKBZGSVJWSD-RPBOFIJWSA-N 436.460 4.190 0 1 IIAF biogenic CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 26502689 CZHGSNWZXTVGFC-ZJIBDEBFSA-N 436.589 4.069 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 28759170 TWNQTEKQRQGYTH-JAKRUHJBSA-N 445.648 4.479 0 1 IIAF CCCNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(COC)cccc5[nH]4)c3c2)c1 28950088 ITLMSAKDJJHLOE-UHFFFAOYSA-N 427.512 4.209 0 1 IIAF O=C1c2ccccc2N[C@@]23C4=C(NCCC4=NC[C@H]12)c1nc2ccccc2c2ccnc3c12 34628324 NBUYWHUWNXXVLX-XGCWNURASA-N 429.483 4.076 0 1 IIAF biogenic CC(C)(C)c1cc(C(=O)N2CCNC(=O)CC2)c(NC(=O)Nc2cccc(Cl)c2)s1 34662138 RHYKVYANADVBEY-UHFFFAOYSA-N 448.976 4.305 0 1 IIAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 36248206 PTXOOZZUDQZJHO-SFHVURJKSA-N 439.506 4.336 0 1 IIAF in-vitro CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CC[C@@H](N)C3)ccc21 43207080 QNVKMRYWPVDPHU-GOSISDBHSA-N 434.565 4.141 0 1 IIAF COC[C@@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O 49035986 IRCQMVXFHDBQES-ZDUSSCGKSA-N 435.258 4.196 0 1 IIAF O=C(N[C@@H]1CCc2ccccc21)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82219898 JZAUBMAYGKHRGY-WWNPGLIZSA-N 436.552 4.263 0 1 IIAF CCN(CC)C(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1 84654132 IUAINRSWZGMCFV-UHFFFAOYSA-N 445.516 4.043 0 1 IIAF CC[C@@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 95552583 ULQNPKKFMCJZRI-MATUSBNASA-N 428.479 4.322 0 1 IIAF COc1cc(CNC[C@H](C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)cc(OC)c1O 95554227 GUXZSZAPDLNKGB-VHFSOBRXSA-N 441.524 4.041 0 1 IIAF O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCCC1 95894437 JIEHPOUDDJEXQY-YTFSRNRJSA-N 437.515 4.113 0 1 IIAF CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccccc3Cl)c2c1)C(=O)OCC 103120500 JVOSUEBEJSFZCW-UHFFFAOYSA-N 440.887 4.449 0 1 IIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccc(F)c(C)c3)cc2[nH]1 136355689 ONLQRFPIDQVQLM-DEOSSOPVSA-N 446.438 4.043 0 1 IIAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@]1(c2cccnc2)CCCN(C)C1 141175962 PZIFHCXHABMWST-HXUWFJFHSA-N 439.503 4.182 0 1 IIAF CCCNC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(COC)nc12 205655849 RNDRHRBIMLATCZ-UHFFFAOYSA-N 434.418 4.120 0 1 IIAF C[C@@H]1c2ncnc(-c3ccn[nH]3)c2CCN1C(=O)c1ccc(F)c(C(F)(F)F)c1Cl 225937712 SMPHHQCMNYIOMY-SECBINFHSA-N 439.800 4.438 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2c1 586879343 LMOTVQULORPGTO-RAXLEYEMSA-N 449.488 4.137 0 1 IIAF Clc1cc(Br)cc2nc(-c3cnn4cc(Br)cnc34)[nH]c12 587006796 SEFOWZYKIWRCIH-UHFFFAOYSA-N 427.487 4.451 0 1 IIAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587034776 LOHJQFDSTVPQHI-MRXNPFEDSA-N 427.551 4.452 0 1 IIAF N[C@@H](N=O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587156892 ASKKHNUEWNBAGS-KRWDZBQOSA-N 445.252 4.023 0 1 IIAF Cc1c(I)cnn1[C@@H](C)c1nc2cccc(OC(F)(F)F)c2[nH]1 587182427 ONVWCTPWSJZKRT-QMMMGPOBSA-N 436.175 4.180 0 1 IIAF CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O 587349537 GFTAQYATTAQHIM-LVEBQJTPSA-N 438.451 4.109 0 1 IIAF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cn1cc(Br)cn1 587373275 STOQXEKYBYDCRM-HXUWFJFHSA-N 442.313 4.300 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1cccc(Cl)c1)CC2=O 587462966 RZSZRQMRIKWJSM-HSZRJFAPSA-N 430.884 4.381 0 1 IIAF COc1cc2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(O)nc2cc1OC 587584938 CBYHSRSAFRVRSZ-URXFXBBRSA-N 445.427 4.366 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587717031 FFHMPWXGFGXLQU-OVWNDWIMSA-N 444.295 4.381 0 1 IIAF CC(=O)Nc1ccc([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587743573 XEDPQVAKKTUEHS-IFAMKSJISA-N 446.364 4.400 0 1 IIAF C=CN1CC[C@H]([C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587767721 KFPIFLNLCQFYSB-UVQUFPMPSA-N 429.333 4.358 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587811974 YGHHJVUYKWNSAD-BGUDKVOASA-N 432.333 4.492 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587841971 SPNBUSJOROSHGW-RZNOAFHXSA-N 446.382 4.032 0 1 IIAF CN(c1ccc(-c2csc(CC(=O)Nc3ccc(Cl)cc3)n2)cc1)S(C)(=O)=O 587923984 WHNAYDWPPMCVDJ-UHFFFAOYSA-N 435.958 4.041 0 1 IIAF COc1ccc2c(c1)[C@](C)(Cn1ncc(N3CCCCC3)c(Cl)c1=O)N(C(C)C)CC2 962091063 LDEMUQAJKOLYDP-DEOSSOPVSA-N 445.007 4.078 0 1 IIAF C[C@H](c1ccccc1)N1C[C@@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C)(C)C1=O 962716477 ULPNTDIWUGGOBN-ZOUOIUENSA-N 430.470 4.157 0 1 IIAF C[C@@]1(Cn2nc(Cl)nc2Cl)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962955896 MZSRROXIDONWSB-INIZCTEOSA-N 435.277 4.171 0 1 IIAF COc1cc2c(cc1OC)[C@]1(CCC[C@H]3[C@H]1C3(F)F)N(C(=O)c1ccccc1N)CC2 963149349 UQMDKEVDHLVQQJ-YTJPUZGESA-N 428.479 4.245 0 1 IIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(Cl)cc5F)cc4)c12)CCC3 1857540197 RZGCEUUENFKYJF-UHFFFAOYSA-N 435.890 4.295 0 1 IIAF C[C@H]1[C@@H]2C[C@]2(n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O 1857610929 UCQZZXJXSHBEBD-NDQDJNLBSA-N 430.483 4.068 0 1 IIAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3cc(F)ccc3F)C2=O)cc(OC)c1OC 1857620389 OFTDGOXTBVBZLK-OEMBIGBOSA-N 443.446 4.236 0 1 IIAF O=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1 1857747317 CZOPBHFGGXCMCI-JOCHJYFZSA-N 448.530 4.343 0 1 IIAF CCC[C@@H](C)OC(=O)CCC(=O)Nc1cc(Nc2cccc(Br)c2)ncn1 1857773985 BQNMCVIFWBDNJH-CYBMUJFWSA-N 435.322 4.433 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(=O)[C@@](C)(OC(C)=O)[C@H]5[C@@]4(C)CC[C@@H]32)C1 2356640451 CCMIOPBUEZFEFX-YLDOYROVSA-N 444.568 4.354 0 1 IIAF CC1=C[C@H](CNC(=O)c2cncnc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356665022 QWMHGUNOZOSPOQ-WAOWUJCRSA-N 449.530 4.493 0 1 IIAF COC1=CC(=O)O[C@@]2(c3ccccc3)[C@@H](c3cc(OC)cc(=O)o3)[C@@H](c3ccccc3)[C@H]12 2356697320 DBHBMBNEFFRYOE-ASDGIDEWSA-N 430.456 4.128 0 1 IIAF COc1ccc(NC(=O)c2sc(=O)n(Cc3ccc(SC)cc3)c2C)cc1OC 61926206 FOWWTIFQLVWUGV-UHFFFAOYSA-N 430.551 4.258 0 3 IIAF CCCCCCCCNC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2108876 UQZKJCKBZGDQHD-SSOJOUAXSA-N 438.572 4.069 0 1 IIAF biogenic O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 13124135 DBRZLZGTFINYHF-IHRRRGAJSA-N 446.832 4.245 0 1 IIAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(NC(C)=O)cc2)CC3)cc1 14969492 IOBGUEKYOXMMMZ-UHFFFAOYSA-N 444.413 4.061 0 1 IIAF CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CC[C@H]1CC(=O)O 29052731 JLMXPPJRQCIPMP-LBPRGKRZSA-N 449.887 4.030 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 36188644 KLQBVBRFLXOVTB-BSCBAOTLSA-N 443.632 4.255 0 1 IIAF CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@H]1[C@@H](C)[C@@H]1[C@H](O)C[C@@H](C)CN1C 42804510 RITHKXDOKOLLCZ-PXRUYVGHSA-N 443.672 4.443 0 1 IIAF c1ccc2c(c1)c1cnc(Nc3ccc(N4CCNCC4)cc3)nc1n2C1CCOCC1 68149938 XIDKPCVBCPPONE-UHFFFAOYSA-N 428.540 4.089 0 1 IIAF COc1ccc2c(Nc3c(Cl)cncc3Cl)cc(=O)oc2c1OCCCC(=O)O 84466454 FGYSRZOVQZGLKQ-UHFFFAOYSA-N 439.251 4.491 0 1 IIAF Cc1ccc(-c2n[nH]c(SCCOc3ccc(/C=C4\SC(=O)NC4=O)cc3)n2)cc1 84670880 OPLWIWRGDQEIEH-ATVHPVEESA-N 438.534 4.275 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1Cl)[C@@H](N)CC2 88260918 JNHHORHIFQEFRN-GMAHTHKFSA-N 435.033 4.202 0 1 IIAF CCCn1cc(-c2ccc(CN3C(=O)[C@](O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1 95593671 OGVDZOAAOLIXTQ-NRFANRHFSA-N 433.405 4.396 0 1 IIAF OCCN1CCN(CC/C=C2/c3ccccc3S[C@@H]3C=CC(C(F)(F)F)=C[C@@H]23)CC1 100037135 DTTVNHWDONBIKE-BQHBVRNUSA-N 436.543 4.219 0 1 IIAF world Cc1cc(S(C)(=O)=O)ccc1-c1nncc2nc(Oc3ccc(F)cc3F)ccc12 138254897 JFIWKKSVWVJJJP-UHFFFAOYSA-N 427.432 4.474 0 1 IIAF C[C@H]1CC(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)=C[C@@H](O)C1 140146143 JSWXHRIKDWHCOW-ZFWWWQNUSA-N 436.462 4.431 0 1 IIAF O=C(Nc1ccccc1)N1CCc2nc(-c3ccncc3)nc(NCc3ccccn3)c2C1 141658903 TTXTWMFLDOMOGG-UHFFFAOYSA-N 437.507 4.136 0 1 IIAF C[C@H]1CCC[C@H](CN(C)C(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)N1 169329607 RYAIODPETANOEO-QWHCGFSZSA-N 442.400 4.171 0 1 IIAF CCCCCC(=O)Nc1ccc(OC[C@H](O)CNCCc2ccc(O)cc2)c(Cl)c1 169332353 OOWVEZQIGWMCEO-HXUWFJFHSA-N 434.964 4.136 0 1 IIAF COC(=O)c1ccc2nc(-c3sc(SC)c(S(=O)(=O)C(C)C)c3Cl)[nH]c2n1 586920706 VSXJHCGLUFZSPA-UHFFFAOYSA-N 445.975 4.030 0 1 IIAF O=S(=O)(NCCc1nc2cccc(Br)c2[nH]1)c1c(Cl)cccc1Cl 586942709 HLCOEJVJGLQGLB-UHFFFAOYSA-N 449.157 4.153 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)c(C)nc2[nH]1 587112022 GETOQMMYUGGXIS-KRWDZBQOSA-N 441.251 4.447 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Br)nc2[nH]1 587113246 PLVSWITWEUMBMU-INIZCTEOSA-N 427.224 4.139 0 1 IIAF COc1cccc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c12 587140648 HNMNWLJWOVFXOK-MRXNPFEDSA-N 425.913 4.430 0 1 IIAF COc1cc(F)ccc1-c1cccc(Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1 587159713 VFYTWGJPCVPKJE-UHFFFAOYSA-N 439.512 4.219 0 1 IIAF CCCCN(Cc1nc2c(N)ncnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587192933 LDTPFANIHNOOCQ-UHFFFAOYSA-N 442.523 4.486 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(Br)ncc1Br)[C@@H](C2)C3=O 587417557 NWRUNTROAWDZGT-MGPLVRAMSA-N 425.076 4.104 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(O[C@H](C)C(=O)N(C)C)c(OCC)c1)CC2=O 587466786 BCXRGLVUOSHYEI-QRQCRPRQSA-N 441.524 4.305 0 1 IIAF CCOC(=O)C[C@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550614 VJGSDPZIGHTOPD-QAPCUYQASA-N 446.324 4.243 0 1 IIAF Cc1cnc(O)n1-c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575206 DOHJXOKCBQYVJM-SQJMNOBHSA-N 428.444 4.469 0 1 IIAF CCc1ccc([C@@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587597106 UPUGLJRCKAMCCO-SHQCIBLASA-N 445.515 4.144 0 1 IIAF CN(C)C(=O)c1cc(F)c(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(F)c1 587656059 VNUHXUAQOJAZOZ-UHFFFAOYSA-N 441.384 4.311 0 1 IIAF CCOC(=O)C(C)(C)[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587700334 AQURJJNPZCHVRB-JDNHERCYSA-N 426.248 4.469 0 1 IIAF Cc1cc(C)n(C[C@@]2(c3cccc(N)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587765320 SLRTUFWIHOHOAU-XMHCIUCPSA-N 443.364 4.462 0 1 IIAF Cn1ncnc1CCNC1CCN(c2cccc(-c3cc4cc(F)c(F)cc4[nH]3)c2)CC1 618009324 MYSQAJDJMPITBX-UHFFFAOYSA-N 436.510 4.043 0 1 IIAF COc1ccc([C@@]2(CCC(=O)O)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c(Cl)c1 962628191 OPFQZPNDTMMPDN-FATZIPQQSA-N 433.932 4.351 0 1 IIAF COc1cccc2c3c(cnc12)CCN[C@]3(c1ccncc1)c1c(C)c(C=O)c2ccccn12 963035236 MWXDTTLUNGKZPH-NDEPHWFRSA-N 448.526 4.450 0 1 IIAF Cc1cc2c(cc1O)[C@@H](c1ccc(OCc3cc(F)cc(F)c3)cc1)N[C@H](C(=O)O)C2 963526637 OMQWXZCMBBOQNH-JTHBVZDNSA-N 425.431 4.246 0 1 IIAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)ncc2F)c1 1772613132 YBOCLEXJILYWCT-UHFFFAOYSA-N 429.459 4.472 0 1 IIAF O=C(NCc1cccnc1)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206039282 YQLYLRPQYGSDBH-PSELDJGJSA-N 447.579 4.490 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCC(C)(C)CO 771396 PDUNYKSBMNSLLA-FPOVZHCZSA-N 448.922 4.104 0 1 IIAF CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(=O)CCC(=O)O)C[C@]12C 4027076 JBBNFGYRYNBDIH-AONLGMNESA-N 430.541 4.110 0 1 IIAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 4547895 CEZQPUGLAQJSQR-LEWJYISDSA-N 426.557 4.293 0 1 IIAF CC[C@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/C(=C/C(=O)OC)C1 29478742 LDINQYNJLOATHW-JFJNVINNSA-N 445.523 4.129 0 1 IIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN(C(C)C)[C@@H](C)C(N)=O 40402207 GDRVRTUWDYEACG-ZDUSSCGKSA-N 445.926 4.259 0 1 IIAF COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1 40849164 KDWCJCMSDPWPDB-UHFFFAOYSA-N 436.475 4.198 0 1 IIAF O=S(=O)(Nc1cc2c(cc1O)CCNCC2)c1ccc(-c2ccc(Cl)cc2)cc1 45230539 VLKCHXWSLUYIFL-UHFFFAOYSA-N 428.941 4.202 0 1 IIAF Cc1cc(C)c(C2=NO[C@H](Cn3cnc4c(NC(=O)c5ccccc5)ncnc43)C2)c(C)c1 49020473 HHBYHCQDHLOOMW-IBGZPJMESA-N 440.507 4.197 0 1 IIAF NCCN[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66111539 UYZVFAAPDBHGBU-LJQANCHMSA-N 433.552 4.364 0 1 IIAF CCCCCNc1ncnc2c1nc(CCc1ccccc1)n2CCCN1CCCC1=O 82186697 YJKMBBNHERWVJZ-UHFFFAOYSA-N 434.588 4.226 0 1 IIAF COc1ccc(/C(=C\c2ccc(SC)cc2)C(=O)NCc2ccc(C(=O)CO)cc2)cc1 96167589 SKDJRKDLVKVSOK-BUVRLJJBSA-N 447.556 4.449 0 1 IIAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1 142589880 GLPZXCBSTJTISQ-YOEHRIQHSA-N 430.789 4.008 0 1 IIAF O=S(=O)(c1ccc(F)c(Cl)c1)c1cnc2cc(Cl)ccc2c1N1CCOCC1 144305295 WPWPUIKFZGQWEZ-UHFFFAOYSA-N 441.311 4.350 0 1 IIAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 195121714 NBXXGHGXGUQPJP-VPFOZWLLSA-N 431.576 4.382 0 1 IIAF CCc1nc2c(c(-c3ccn[nH]3)n1)C[C@H](C)N(C(=O)c1ccc(Cl)c(F)c1Cl)C2 225966027 UDMMJVVWBQYUKQ-JTQLQIEISA-N 434.302 4.462 0 1 IIAF CCCN1CCC[C@H]1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C 299822301 NUXLIFWLXMNZRI-IBGZPJMESA-N 434.584 4.213 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299881071 NINUTLWFTDMYCK-FKEBYFGASA-N 442.943 4.250 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(Br)cnc3[nH]2)cc1 586948749 MHUISOCXLIOLEK-UHFFFAOYSA-N 443.326 4.497 0 1 IIAF COc1ccc(CNC(=O)C[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587331839 CAHZYVVFSZSNMQ-AZGAKELHSA-N 449.478 4.364 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@H](c2ccccc2)Oc2cc(O)cc(O)c21 587480864 LFKUKVJFVTWCRT-OZXSUGGESA-N 446.455 4.319 0 1 IIAF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587527566 XROFCOHLVXAQSA-SANMLTNESA-N 436.504 4.169 0 1 IIAF Cc1ccc2c(c1)OC=C(/C=C\C(=O)O)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606454 CQOSREGJLGOLTL-AMPHLOJXSA-N 442.423 4.475 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1 587764720 AXGQNDPZGVKQOC-ZAQYDRGGSA-N 425.342 4.347 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587792806 DAGWCRRXISSRPY-BUTRMIIQSA-N 432.333 4.492 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C2/SCC(=O)N2C)(C(C)(C)C)N1 587857526 KWUICHNROLYARG-IAXOCTRMSA-N 427.383 4.410 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(N2CCOCC2)cc1 587864033 WHHYSDAIKSPIPF-UHFFFAOYSA-N 431.414 4.103 0 1 IIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(c1ccccn1)c1ncc[nH]1 961778758 ROUXPHOYHAVJIG-RUZDIDTESA-N 431.540 4.248 0 1 IIAF CCC[C@@]1(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962905498 QFEYCOOJLLSSDX-YJBOKZPZSA-N 447.721 4.349 0 1 IIAF Cc1c(O)ccc2c1[C@@](c1cnc3ccccc3c1)(c1ccc(F)cc1F)N[C@H](C(=O)O)C2 963550447 LVNIQSDDMVUZOG-BKMJKUGQSA-N 446.453 4.418 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCO[C@@H](CF)C1 1772579943 XRPLISBDPHMICK-INIZCTEOSA-N 435.377 4.251 0 1 IIAF CCc1ccc(NC(=O)c2cncc(C)c2)cc1CN1CCC(C(=O)NC(C)(C)C)CC1 1772619330 MTKCTKBRNMIHHL-UHFFFAOYSA-N 436.600 4.331 0 1 IIAF CCOC(=O)N1CCC2(CC1)C[C@@H](NC(=O)c1cccc3cc[nH]c13)c1ccccc1O2 1857566826 YSZUYHJTPFSSET-HXUWFJFHSA-N 433.508 4.413 0 1 IIAF Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2)cc1 1857759516 QWVHGZIMRLMHLF-UHFFFAOYSA-N 428.941 4.057 0 1 IIAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356411668 WHCOCCNOFIUMOT-VNWLCOQWSA-N 434.661 4.445 0 1 IIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 772832 YRVFTOUIQHESCW-UKILVPOCSA-N 448.494 4.294 0 1 IIAF O=C(c1ccncc1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2cc3ccccc3s2)ccc1=O 25225126 RKJGAVAVJMABPD-APWZRJJASA-N 427.529 4.385 0 1 IIAF biogenic C[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 27556885 UUCPSPVEDZDFNM-FQEVSTJZSA-N 428.584 4.496 0 1 IIAF C[C@@H]([C@@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1ccnc1)N(C)C 28344438 GNOBXZHCXJWOKL-BVZFJXPGSA-N 428.536 4.254 0 1 IIAF O[C@H](CN1CCN(C/C=C/c2ccccc2)CC1)Cn1c2c(c3ccccc31)CCCC2 40860118 NSNPFKQEMXFKKM-NOENIZQJSA-N 429.608 4.212 0 1 IIAF COc1cccc2c1O[C@H](c1ccc(OCCCN3CCC[C@H]3C)cc1)[C@H](C)S2(=O)=O 43010080 FWYZZPBECMKUCM-STSQHVNTSA-N 445.581 4.244 0 1 IIAF Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(F)c2)c1 45256777 MPCJXDLRVCJFOZ-OAQYLSRUSA-N 431.471 4.126 0 1 IIAF COc1ccc([C@@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1C(F)(F)F 45320979 WKDSDPYPMAYPSN-JOCHJYFZSA-N 440.425 4.016 0 1 IIAF COC(=O)COc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1 49112211 JTNRUVDDTQIJPD-AREMUKBSSA-N 446.455 4.477 0 1 IIAF C[C@H]1CC[C@H]2C(=O)N(CC3CCCCC3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66139066 GLIXELMHUWCKJA-KPQYALRZSA-N 449.433 4.374 0 1 IIAF COc1ccc(Oc2nc(NCc3cc(OC)ccc3OC)nc(N(C)C(C)C)n2)cc1 82067217 CFJZYVURWUWPQE-UHFFFAOYSA-N 439.516 4.146 0 1 IIAF CC(=O)NCCNC(=O)c1cnc(NC2CCCC2)nc1-c1ccc(-c2ccccc2)cc1 82154391 KBYOZFODONDIQT-UHFFFAOYSA-N 443.551 4.031 0 1 IIAF CCOc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC3CCCCC3)n2)cc1 82195896 KVGGKUKHUMLKFD-FQEVSTJZSA-N 439.585 4.404 0 1 IIAF COc1cccc(-c2cc3c4c(c2)n(CC(=O)N(C)c2ccccc2)c(=O)n4CCC3)c1 95589823 FFQAIKJSAIGYKD-UHFFFAOYSA-N 427.504 4.088 0 1 IIAF O=C(NCc1ccc(-c2nnc3n2-c2cccnc2Nc2ccccc2-3)cc1)c1cccnc1 96174029 XORJSLMBTQQXNN-UHFFFAOYSA-N 445.486 4.378 0 1 IIAF Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CC[C@H]3CC(=O)C2(N)CC2)no1 96178083 OKZNNBOOEDBECK-ZDUSSCGKSA-N 426.879 4.380 0 1 IIAF Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)Oc1cccc(F)c1 96284861 KBAAEYOQCPYYAV-QFIPXVFZSA-N 427.439 4.353 0 1 IIAF C[C@](O)(c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1)c1cccc(F)c1 100618828 IPSYNTRWMRZMDF-CSKMKTBNSA-N 432.499 4.002 0 1 IIAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccccc3c2=O)C2=C(O)CCCC2=N1 100640009 DXCXXDBIHAXRTF-NYHFZMIOSA-N 435.476 4.323 0 1 IIAF CC(C)C(=O)N(C)c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(Cl)cn2)c1 144228797 OGYYCVLADLVHJH-OAHLLOKOSA-N 437.931 4.302 0 1 IIAF COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnnn3C)ccc2cn1 223647025 GCJKJDZVAZPFAF-UHFFFAOYSA-N 425.496 4.491 0 1 IIAF CCCS(=O)(=O)N1CCC(c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)CC1 586952710 MLWDOWYKEZILTF-UHFFFAOYSA-N 425.860 4.034 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc(Cl)cnc3[nH]2)CC1 586954783 PAXKLGQHYFWUDS-UHFFFAOYSA-N 426.929 4.333 0 1 IIAF Clc1ccc(Br)nc1-c1nc2cc(I)cnc2[nH]1 587005267 QKHBYMLNVGCZBE-UHFFFAOYSA-N 435.450 4.040 0 1 IIAF CCOC(=O)c1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1 587155356 XRFYCYODOOBNJW-UHFFFAOYSA-N 439.468 4.347 0 1 IIAF CCS(=O)(=O)c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1 587166321 QPLVCQBLBNLJHU-UHFFFAOYSA-N 440.525 4.463 0 1 IIAF O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587167653 PNFHJJNNRRHMQL-SNVBAGLBSA-N 428.777 4.485 0 1 IIAF Cc1c(Br)cc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1C 587201609 ACOBZQROLQUDQY-MRXNPFEDSA-N 446.301 4.384 0 1 IIAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc(F)cc(C(=O)O)c2[nH]1 587230144 AERGTXGWTLYAOA-UHFFFAOYSA-N 434.427 4.289 0 1 IIAF O=C1c2ccc(O)cc2O[C@](c2ccccn2)([C@H](O)c2ccccn2)[C@H]1c1ccc(F)cc1 587338893 ORHMMJXFKKDFQC-DMDYGQEQSA-N 442.446 4.309 0 1 IIAF O=C1CC2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)Oc2c1ccc1c2CCCC1 587531169 GGBXDPJEFLJUHL-UHFFFAOYSA-N 445.968 4.408 0 1 IIAF CCOC(=O)Cn1c(C)cc2c1CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574830 CGENHUVAKSVUCF-BVAGGSTKSA-N 447.487 4.259 0 1 IIAF C[C@]1([C@@H]2CN(Cc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582181 KPIOEFNMYABHBY-JCYRPKCISA-N 431.488 4.014 0 1 IIAF COc1ccc(OC)c(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C(=O)C(F)(F)F)c1 587650014 UKZFFOAPWFDGNV-UHFFFAOYSA-N 427.400 4.001 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)CNc3ccccc3)c(=O)c3ccccc23)c(O)c1 587667826 UKKQJURDCILJKQ-UHFFFAOYSA-N 442.519 4.368 0 1 IIAF COc1ccc([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587739436 GWLWRZHAIRFFAL-FPGMJQQTSA-N 449.364 4.459 0 1 IIAF COc1ccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587740390 JSQQUWVSKMTOAP-FYJVZOODSA-N 449.364 4.459 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587747156 PJCJEGXXTVISRK-AYLIAGHASA-N 425.298 4.046 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN([C@@H](C(=O)O)c3ccccc3)CC2)N1 587772286 ZQZZAFYCOYSPDY-JLTOFOAXSA-N 447.348 4.239 0 1 IIAF c1ccc(N2CCN3[C@@H](Cc4ccccc4[C@H]3c3ccc(N4CCOCC4)s3)C2)cc1 962622449 BZWMTKUDXDOBLP-NVQXNPDNSA-N 431.605 4.421 0 1 IIAF Cc1ccnc2c1CCN[C@@]21CC(=O)C[C@H](c2ccc(Cl)cc2Cl)[C@@H]1n1cncn1 963072699 MZXPEERNASXBJZ-COPCDDAFSA-N 442.350 4.017 0 1 IIAF COc1cc(F)c(CCCNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC 1857583303 DUSNTKULOXASFF-UHFFFAOYSA-N 440.397 4.367 0 1 IIAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccccc2N2CCCC2)CC1 1857587921 XOUXYPLBBIZROA-UHFFFAOYSA-N 439.400 4.034 0 1 IIAF CN1CCC(=O)N([C@@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1 13830498 QXFCDKZEEPMFAD-LJQANCHMSA-N 433.415 4.317 0 1 IIAF Ic1nc(NCc2ccccc2)c2ncn(Cc3ccccc3)c2n1 13834617 LXGQFNDEOFWVRM-UHFFFAOYSA-N 441.276 4.091 0 1 IIAF Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N23)cc1 15953805 FQSIPBLHTALEJB-BVAGGSTKSA-N 427.548 4.494 0 1 IIAF biogenic COc1ccccc1-c1ccsc1S(=O)(=O)Nc1onc(C)c1Br 26640699 YNQQSADOYDWEGK-UHFFFAOYSA-N 429.317 4.283 0 1 IIAF CCN(CC)CCN1C(=O)[C@H](O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27736396 QDYPFYYQCPPKQF-NHCUHLMSSA-N 434.989 4.231 0 1 IIAF COc1ccc2c(c1)OCCN(c1ccc(NC(=O)c3ccc(F)cc3)cc1C(=O)O)C2 35451137 NGNKFFMOXKPNTC-UHFFFAOYSA-N 436.439 4.184 0 1 IIAF C[C@@H]1CN(Cc2ccnc3ccccc23)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 40901520 VEOGALWAYZUFRM-LJQANCHMSA-N 437.609 4.427 0 1 IIAF CN1CC[C@H](Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 40934888 ISEUXOPGKHVZKT-ICSRJNTNSA-N 448.394 4.081 0 1 IIAF CN1CCN(CC(=O)Nc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)CC1 45167644 CTWSZBCPSCXZRK-UHFFFAOYSA-N 425.536 4.083 0 1 IIAF CN1C(=N)N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C1=O 45246009 JFVCKHOQNLFVNL-OAQYLSRUSA-N 444.388 4.026 0 1 IIAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)NCCC2=CCCCC2)cs1 82074283 PMRZBOAUHBNCLD-HXUWFJFHSA-N 441.597 4.027 0 1 IIAF Cc1cc(-c2nccnc2OC2CCN(C(=O)c3ccc4ccccc4n3)CC2)ccn1 96168935 LOIYNQQHJVMIOF-UHFFFAOYSA-N 425.492 4.079 0 1 IIAF O=C(Cc1cccc(Oc2ccncc2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1 103265959 JNGVFVJHAOALEZ-UHFFFAOYSA-N 428.414 4.285 0 1 IIAF CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)c(C)c1 110765125 LXCQVSBHUXSNQV-FGZHOGPDSA-N 432.451 4.084 0 1 IIAF CCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1 140602812 GTOHVIRIULGSEK-UHFFFAOYSA-N 430.464 4.137 0 1 IIAF COc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1 147020521 NZBKRXLKIRNMOH-UHFFFAOYSA-N 442.401 4.151 0 1 IIAF COc1cc(CN(C(C)C)C(C)C)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 169308037 WMBCCSGJHMYXII-UHFFFAOYSA-O 435.544 4.412 0 1 IIAF COC(=O)c1ccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1OC 586961961 ZQYRDFGYZOBZBV-WJOKGBTCSA-N 434.517 4.396 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3cccc(C(F)(F)F)c3[nH]2)cc1OC 586975218 JVZDQRZXEDIPOS-CQSZACIVSA-N 430.224 4.410 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)cc12 587037254 GSKGMQITHLVHFE-MRVPVSSYSA-N 425.411 4.468 0 1 IIAF COc1cc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2cc1OC 587167285 LJBKIRROGNBGKE-UHFFFAOYSA-N 433.486 4.249 0 1 IIAF N[C@H](Cc1ccc(I)cc1)c1nc2cccc(Br)c2[nH]1 587183851 JQMGHCHMXQDVCV-GFCCVEGCSA-N 442.098 4.173 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(I)=COc4ccccc41)[C@@H](C2)C3=O 587426723 FJSTXIORWQAUHI-ORAYPTAESA-N 432.213 4.007 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=S)N[C@@H](C)C3CC3)c(=O)c3ccccc23)c(O)c1 587671435 WPALLDPZUBGPRP-HNNXBMFYSA-N 436.581 4.136 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CS(=O)(=O)c2ccc(Cl)cc2)N1 587850455 QEQHKCCLIUIQFR-BBATYDOGSA-N 446.769 4.465 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(I)cc1 587870883 UQXUHHJHYTYBNT-UHFFFAOYSA-N 436.224 4.381 0 1 IIAF O=C(O)c1cc(F)c([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(F)c1 963182197 NHLIPAPWRXJIPX-IAQYHMDHSA-N 435.732 4.024 0 1 IIAF COc1ccc2c(c1)c(Br)c1n2CCN2C(=O)c3cc(F)ccc3N(C)[C@H]12 1857572595 KWWLVSQDCJULSZ-IBGZPJMESA-N 430.277 4.156 0 1 IIAF CC1(C)C[C@H]2[C@@H]3C(=O)CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5CC[C@@]34O[C@@]2(O)[C@@H]1O 1857614168 YBPDEUZJIKDTPP-OWMJNGMTSA-N 449.591 4.242 0 1 IIAF C[C@@H]1CN[C@@H]2C[C@@H]3[C@@H](C[C@@]4(C)[C@@H]5CC=C6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 2356492009 UOWYKLKSHRRHNB-WBZBMEJISA-N 428.661 4.368 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN(CC)CC)c1 4206534 WLLIWODCSGAXHA-GGAORHGYSA-N 443.975 4.289 0 1 IIAF O=C1NN=C(c2ccc(Cl)cc2)C[C@@H]1[C@H]1C(=O)N(c2ccccc2)N=C1c1ccccc1 5957205 GQTBFFAHMNPGTR-IFMALSPDSA-N 442.906 4.248 0 1 IIAF O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1c2ccccc2c2cc(Cl)ccc21)C(=O)O 13781096 KJIAELTUVJBPAN-MWTRTKDXSA-N 447.915 4.050 0 1 IIAF CC(C)(C)CNCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21 14974520 YLCDEKPILDISJG-UHFFFAOYSA-N 448.021 4.459 0 1 IIAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3cc4ccccc4s3)c2=O)CC1 25427190 JUPNDPKUAYCXHU-QUCCMNQESA-N 447.604 4.160 0 1 IIAF biogenic COc1cc(Nc2ccncc2-c2n[nH]c(Nc3ccc4c(c3)OCCO4)n2)cc(OC)c1 28530145 ANHPPYBQQRNPID-UHFFFAOYSA-N 446.467 4.142 0 1 IIAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@H](C(=O)NC)c1ccccc1 40568164 HYMGUTROAWALBA-INIZCTEOSA-N 434.380 4.312 0 1 IIAF Cc1ncc(C)n2nc(-c3ccn4cc(-c5cccc(N6CC[C@H](F)C6)c5)nc4c3)nc12 95580751 TZQFQCFDWSALEU-IBGZPJMESA-N 427.487 4.271 0 1 IIAF COc1cc(CCc2cccc3c2Nc2ccccc2S3(=O)=O)cc(OC)c1OC 95596203 IPKPKGMGDSTEAJ-UHFFFAOYSA-N 425.506 4.387 0 1 IIAF CCn1c(=O)n([C@@H]2CCN(C[C@@H]3CCCC34CCCCC4)C[C@H]2CO)c2ccccc21 96903540 RJHDAFYVOXAVBR-FDFHNCONSA-N 425.617 4.429 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccncc1)C2 100092430 LJJUTCFKZFLGRF-HZPDHXFCSA-N 439.459 4.102 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@@H](N)CC2 202732736 BUSXFTXMQRDEBO-GOTSBHOMSA-N 435.033 4.202 0 1 IIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2ccncc2)nc1F 299865392 NQBWLDXCDRHLCJ-DEOSSOPVSA-N 443.413 4.178 0 1 IIAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1ccccc1Cl)OCC3(C)C 473085195 VRPUKSALWHDILA-JOCHJYFZSA-N 449.938 4.214 0 1 IIAF CCSc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1 473136205 NXCAYLWSVKDJBY-IBGZPJMESA-N 437.594 4.078 0 1 IIAF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1 586882150 KTSOCOVLDBURNV-UHFFFAOYSA-N 433.533 4.328 0 1 IIAF C/C=C/C/C=C/Cc1c([C@@H]2O[C@@H]2C(N)=O)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586988071 XQTPARRSLNIXEK-BQWDTFHLSA-N 426.472 4.142 0 1 IIAF CCOC(=O)CCc1nc2c(C)ccc3c2c(c1CC(=O)OCC)-c1ccccc1C3=O 587097233 JPRZYPWARIKPPJ-UHFFFAOYSA-N 431.488 4.356 0 1 IIAF O=C(O)Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2ccccc2)n1 587582807 RDQGUXYMMBCFPX-SQJMNOBHSA-N 442.427 4.043 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H]([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587584414 XSXDDTCQRXYQLA-KFSOKAEPSA-N 425.481 4.370 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609108 UTOBZXLGPBESOU-OFNKIYASSA-N 439.489 4.031 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2CN(Cc3ccccc3)CCO2)N1 587767001 IBBFPMNLJCWRNS-YDFBLROQSA-N 433.365 4.239 0 1 IIAF COc1ccc2cc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n(C)c2c1 587772032 UYGRIVNMXRUSLB-PRWKNARSSA-N 431.305 4.072 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Br)cc1 587866977 OPTILSMPSKGANA-UHFFFAOYSA-N 426.192 4.424 0 1 IIAF c1ccc(N2CCN3[C@@H](Cc4ccccc4[C@@H]3c3ccc(N4CCOCC4)s3)C2)cc1 962622444 BZWMTKUDXDOBLP-BKMJKUGQSA-N 431.605 4.421 0 1 IIAF COc1ccc2c(c1OC)[C@@](C)(c1cc3c(cc1Br)OCCO3)N(C)[C@H](C)C2 962635500 RVPQKCHCSZJFFS-MCMMXHMISA-N 448.357 4.377 0 1 IIAF Cc1cccc2c1[C@](C)(c1c(Cl)cnn1C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963854378 PUFOLHSHWDDHDU-IVZQSRNASA-N 433.936 4.282 0 1 IIAF CCS(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1 1772607137 OZTXHPJAKOCEFC-RUCARUNLSA-N 437.581 4.035 0 1 IIAF CCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1 1857760808 SNWXAMHUHUNEOY-UHFFFAOYSA-N 447.582 4.293 0 1 IIAF COc1ccc([C@@H](C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2ccco2)cc1 1857763384 QYYXOIQLYCUTQN-QFIPXVFZSA-N 436.584 4.285 0 1 IIAF COc1ccc(-n2c(SCc3cn(-c4ccccc4)nn3)nc3ccccc3c2=O)cc1 1857775085 ALJBUXHFWBNFHS-UHFFFAOYSA-N 441.516 4.267 0 1 IIAF CCCCCC=CCC1=C[C@H]2C(=O)[C@@]1(OC(C)=O)C=C[C@H]2[C@@H](CCC(=O)OC)OC(C)=O 2356694281 YIWFJLGLYGKPCC-NMOFPLQQSA-N 446.540 4.011 0 1 IIAF CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C=C(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C 2356750851 HQTJHTMBKSOUFU-YADHBBJMSA-N 426.465 4.393 0 1 IIAF O=C(NCc1cccs1)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccnc2)=NO1 12725785 BADICKUQZSEYFI-LJQANCHMSA-N 443.532 4.130 0 3 IIAF CNc1nc2cnc(Nc3ccc(OC)cc3)cc2n1-c1cc(OC)c(OC)c(OC)c1 82082007 UQGVGGZFBCROLL-UHFFFAOYSA-N 435.484 4.240 0 3 IIAF CCN(CC)CCC[C@H](C)n1c(-c2ccccc2)nc2c(N3CCOCC3)nc(C)nc21 8017334 JLLNQGPCINPOPD-IBGZPJMESA-N 436.604 4.321 0 1 IIAF CC(=O)c1cccc(NC(=O)[C@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c1 8605205 FAMWJJKPPNXPSZ-INIZCTEOSA-N 428.492 4.113 0 1 IIAF CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)o2)CC1 13743850 ATCDHNZWZSXBNA-UHFFFAOYSA-N 425.573 4.292 0 1 IIAF CC[C@@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)c1ccccc1 40891636 PMVAJPLSONVFCO-VPAMPMNXSA-N 432.875 4.278 0 1 IIAF COc1ccc(Nc2nccc(N3CC[C@H](NC(=O)c4cc5ccccc5s4)C3)n2)cc1 45322743 DFARIVHHXTYGCU-SFHVURJKSA-N 445.548 4.452 0 1 IIAF O=c1ccc2cnc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1 71297106 IXCOCXDWNZNCFL-UHFFFAOYSA-N 447.366 4.211 0 1 IIAF FC(F)(F)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168708 ROJFCTWDYZLZFG-UHFFFAOYSA-N 429.446 4.071 0 1 IIAF O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc4c(cc31)OCO4)c1ccccc1CO2 100641908 SAIZRFWPVMNUIF-CNHKJKLMSA-N 426.428 4.488 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(Oc3ccc(F)cc3)cn2)n1 142132953 UCHDSSAFUHZSQS-KBXCAEBGSA-N 438.463 4.352 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@H](NCC)CC2 142304450 YFFAICYILMGPIP-LOSJGSFVSA-N 446.632 4.338 0 1 IIAF COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)O[C@@H](C(C)C)[C@@H]4OC)cc1OC 238761196 JTDVXZLRFWLDTN-JTHBVZDNSA-N 442.464 4.296 0 1 IIAF CC[C@@]1(C)C[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586890271 NZLBCTPTWGXSGI-OWJWWREXSA-N 442.502 4.389 0 1 IIAF Cc1c(Br)ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c12 587024281 SNIKPNNMJJWQEB-UHFFFAOYSA-N 443.330 4.119 0 1 IIAF COC(=O)c1cc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)[nH]c2cc1OC 587081339 OMOVJVCFMHTTEO-UHFFFAOYSA-N 433.855 4.388 0 1 IIAF CCOC(=O)C[C@@]1(c2cccc(O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352809 XZDWISNDMVHDRR-ZCYQVOJMSA-N 436.435 4.445 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1nnn(Cc3ccc(Br)cc3)c1C)O2 587372743 RCKOMLYSPLQRQG-OAQYLSRUSA-N 441.329 4.169 0 1 IIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587528403 ZGZGNHMPQCSZQT-JOCHJYFZSA-N 437.584 4.288 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]nc1-c1ccc2c(c1)OCO2 587593402 JJYWYJFUJRZVGP-HYBUGGRVSA-N 428.400 4.214 0 1 IIAF COc1ccc(C)cc1[C@@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595293 QZLQWOXKFGWRTH-RCZVLFRGSA-N 434.444 4.431 0 1 IIAF CCOC(=O)C[C@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598024 AFCILHFFUDVHHY-RCZVLFRGSA-N 434.444 4.211 0 1 IIAF O=C(c1cnn(-c2ccccc2)c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657059 ROUWWAPTRCZHPW-UHFFFAOYSA-N 428.398 4.216 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3ccc(C)n3)c(=O)c3ccccc23)c(O)c1 587667163 IAYUSESNCXUDBZ-QGZVFWFLSA-N 445.523 4.022 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3cc(C)ccc3N)c(=O)c3ccccc23)cc1OCC 587672336 UITWYVRQDJEFMF-UHFFFAOYSA-N 443.503 4.440 0 1 IIAF COC(=O)c1cc(Br)c2nc(-c3ccc([C@H]4C[C@@H]4C(=O)OC)cc3)[nH]c2c1 587786899 SKNCRUXMVORTAT-KGLIPLIRSA-N 429.270 4.056 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(CO)OC=C2OCc2ccccc2)N1 587832955 LTBJRANVXUQODK-JLCFBVMHSA-N 446.316 4.282 0 1 IIAF F[C@H]1CCN(CCOC[C@@H]2[C@H]3CN(c4ncnc5scc(-c6ccccc6)c45)C[C@H]32)C1 653762271 WUXNGNKVPHAHCJ-VNTMZGSJSA-N 438.572 4.101 0 1 IIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](COC=C(F)F)(c2ccccc2)N1 962693453 AKMREPQQMQCRNT-QFBILLFUSA-N 431.332 4.442 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1cccc(OCc3cnc(Cl)s3)c1)NCC2 962922794 HTOLOFCHPZRUNH-HSZRJFAPSA-N 441.984 4.487 0 1 IIAF C[C@@H]1CCCC[C@@H]1N1CCC2(CC1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963141947 JZUNYYISJYTPTO-BPQIPLTHSA-N 449.617 4.259 0 1 IIAF Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cnnc(O)c12 1772625225 CWVAUKGWAKGWBJ-UHFFFAOYSA-N 446.435 4.081 0 1 IIAF COc1ccc(-c2cc(NC(C)=O)cc(-n3cnc4cc(-c5cnn(C)c5)ccc43)c2)cn1 1772639165 MSRYXJBTRACPNF-UHFFFAOYSA-N 438.491 4.455 0 1 IIAF CS(=O)(=O)c1ccc([C@H]2CC(c3ccncc3)=NN2C(=O)Nc2ccc(F)cc2)cc1 1772647020 OOFQEIIIUMVFAD-OAQYLSRUSA-N 438.484 4.007 0 1 IIAF C[C@@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@]2(O)C1 1857626770 ZPTJKUUQUDRHTL-HTDAZBODSA-N 430.677 4.304 0 1 IIAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)NCc2ccccc2)CC[C@@]1(C)O 2356314513 QMYCJNWTHXMJTL-PQNGQFLHSA-N 443.613 4.077 0 1 IIAF CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356384911 YOIYNKDARMAMBK-JZDGNCIMSA-N 448.600 4.070 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)C=C(C)C 2356632603 PIEMWXYQJOKFCW-YADHBBJMSA-N 426.465 4.393 0 1 IIAF CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N1CCN(c2ccccc2F)CC1 95600456 CRUWFOKQDXQJSZ-HSZRJFAPSA-N 434.519 4.270 0 3 IIAF CC(C)[C@@H](C(=O)Nc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2128685 SAPKTWDTUGCFBN-NBGIEHNGSA-N 448.498 4.006 0 1 IIAF biogenic Cc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2c(C)noc2C)cc1 8595504 CPUDMSWUELJQSD-UHFFFAOYSA-N 427.526 4.051 0 1 IIAF CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1cc(N)ccc1O 28759313 CHFMVKWHQQCVHZ-YNSYCDMWSA-N 433.556 4.440 0 1 IIAF O=C1NCCc2ccc3c(c21)C[C@@H](N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 34841819 DDZGEVLBLXIJKQ-OAQYLSRUSA-N 447.554 4.241 0 1 IIAF O=C1Nc2cccnc2N(C(=O)CSC[C@@H]2CCCN3CCCC[C@H]23)c2ccccc21 36289057 RHVNICICUIGDJK-FXAWDEMLSA-N 436.581 4.310 0 1 IIAF c1csc(-c2nc(N3CCN(Cc4ccc5c(c4)OCCO5)CC3)c3ccccc3n2)c1 36381487 DHAHYMUGZPJBDO-UHFFFAOYSA-N 444.560 4.452 0 1 IIAF CCN(CC)CCN(C(=O)OC)c1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1 66058867 LLBBAYRFUOMWOT-UHFFFAOYSA-N 449.551 4.331 0 1 IIAF CN(C(=O)Cc1ccc(F)c(Cl)c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1 71341109 ASVRWAPQHQZMQU-OAHLLOKOSA-N 428.891 4.077 0 1 IIAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCc1ccccc1N 82082168 CIICLMNMNRGYMO-HSZRJFAPSA-N 442.519 4.148 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2cccc(O)c2)nc2c(NCc3ccc(F)cc3)ncnc21 82185481 FEYVYGIJSBFECV-HXUWFJFHSA-N 446.530 4.434 0 1 IIAF COc1cc(NC(=O)Nc2cccc3c2[C@@H]2C[C@H](OC)CCN2C3=O)nc2ccccc12 118089080 MCDDSXAEWCHNQW-KUHUBIRLSA-N 432.480 4.193 0 1 IIAF CC[C@@H](C)n1cc(C(=O)NCc2nnc(C)o2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1C 149812800 QGPWXVOFVUVYDG-GFCCVEGCSA-N 448.445 4.435 0 1 IIAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCc1ccoc1)C21CC1 168358720 JVEXGRNEIJBRAL-FCGDIQPGSA-N 441.325 4.125 0 1 IIAF Cc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(C)cc3)N2C(=O)CN2CCOCC2)cc1 169362995 MQGDRRHZWVJFFK-KCXKOMAXSA-N 434.580 4.102 0 1 IIAF COc1ccc(COC(=O)C2=C(COc3ccccc3)NC(=O)N[C@@H]2c2ccccc2)cc1 205385692 WKZJQXRXCHIUFF-XMMPIXPASA-N 444.487 4.126 0 1 IIAF CC(C)(C)NC(=O)N[C@@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 473245234 WVFHBXUBCCLKNJ-QDDPFGMLSA-N 441.616 4.100 0 1 IIAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccccc3[nH]2)CC1 586926710 STMKNRLGMCZYSH-UHFFFAOYSA-N 441.553 4.403 0 1 IIAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586974007 STXXZKNCGYJNQW-LLVKDONJSA-N 429.855 4.087 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1 587055220 UWVPYKQSCPVVNU-UHFFFAOYSA-N 429.885 4.398 0 1 IIAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 587069946 MXCPTORZAOJJBN-SECBINFHSA-N 444.558 4.421 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2c(O)ncnc2[nH]1 587073090 FJYMOYGSWNOOLL-NRFANRHFSA-N 429.908 4.181 0 1 IIAF CC(=O)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587107952 FKZOCQBMYCDGSN-KRWDZBQOSA-N 437.443 4.310 0 1 IIAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587183611 FKFFDJFPJKJJFR-SNVBAGLBSA-N 433.627 4.342 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Br)cc(Br)c1N)O2 587375984 GHAXKKMJAFOBGO-CQSZACIVSA-N 426.108 4.391 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(O)c(CSC4=NCCS4)c1)[C@@H](C2)C3=O 587454590 ZALJGUWMBWEPRH-AOMKIAJQSA-N 427.547 4.400 0 1 IIAF CS(=O)(=O)C[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587531724 LMQFEAFLTVZQRF-OAQYLSRUSA-N 449.366 4.233 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(C(F)(F)F)cccc12 587558047 UWFSHUCJNSGOIO-KKSFZXQISA-N 427.334 4.220 0 1 IIAF C[C@]1(c2cn(Cc3ccc(F)cc3)nn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570897 MNQNGLCWYLHTGP-XUZZJYLKSA-N 431.423 4.048 0 1 IIAF O=C(NCCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)OCc1ccccc1 587572113 NLMLMJZSCGFFNC-IFMALSPDSA-N 433.460 4.429 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(CC(=O)O)c3ccccc23)N1 587755636 IFWMCKISJOYLNN-XUSGNXJCSA-N 431.305 4.425 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800820 ZOAYVPDYQQBMAQ-YEJXKQKISA-N 434.305 4.154 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cn2cc(Br)c(C)cc2n1 587870104 ZFDUXTWLCMSSID-UHFFFAOYSA-N 443.276 4.495 0 1 IIAF Cc1ccc(Cn2cc([C@H]3c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)nn2)cc1 962640678 RBQLYEBNQKNKOU-LEAFIULHSA-N 435.575 4.471 0 1 IIAF O=C([C@H]1Cc2ccccc2[C@@](c2cccc(CN3CC=CC3)c2)(C2CC2)N1)C(F)(F)F 962766650 OSVXQTWSLWNWBY-VWNXMTODSA-N 426.482 4.358 0 1 IIAF COc1ccc([C@]2(c3ncccc3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962977396 PHZHQPQENLFMTL-JPYJTQIMSA-N 444.865 4.221 0 1 IIAF O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2ccc(Cl)cc2Cl)CC1 1857655148 KOGFUUOAWMIFRQ-UHFFFAOYSA-N 432.351 4.192 0 1 IIAF COc1cc2c(c3c1-c1ccc(O)cc1CC3)C[C@@H](O)[C@@H](c1ccc(O)c3c1CCCO3)O2 2356365072 DTISUKQMWIIHPG-AJTFRIOCSA-N 446.499 4.234 0 1 IIAF CC(=O)Oc1cc2c(c3c1C[C@]1(O3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]31C)COC2=O 2356460933 PJESPSIKOWXXBQ-ZTHGHJHISA-N 428.525 4.189 0 1 IIAF COc1ccccc1CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc(C)cc1 15987546 WQOJTAKRWUBJBY-UHFFFAOYSA-N 428.492 4.474 0 3 IIAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 767980 WTFHJHLXYHUJPY-QNWVGRARSA-N 438.886 4.421 0 1 IIAF Cc1cc(C)cc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1 3831906 FUDFVURUAYZCCL-UHFFFAOYSA-N 426.520 4.226 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCN(CC)CC 4205603 IXGSJQLCTKZJCU-GMAHTHKFSA-N 443.975 4.289 0 1 IIAF Cc1nc(N2CCCC2)c2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c(C)oc2n1 8596498 DNWPHLFIHVQNGV-UHFFFAOYSA-N 439.947 4.056 0 1 IIAF CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 27559580 BOXRUELCJUEBJH-QOAWAWRESA-N 438.612 4.471 0 1 IIAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]2[C@@H](OC(=O)Cc2ccccc2)C1 27981325 QXEJOEBXRQAVIM-HLSCRIJQSA-N 438.564 4.392 0 1 IIAF COC[C@H](C)N(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1 72125829 MKUURPNLTSGSQF-INIZCTEOSA-N 439.462 4.143 0 1 IIAF CCC[C@H](CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 73165843 CSXJDDPSJQGTQW-SFHVURJKSA-N 440.569 4.290 0 1 IIAF O=C(c1ccoc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4cccs4)nn23)CC1 95568953 NEEHGIHRGAWMKF-UHFFFAOYSA-N 445.504 4.273 0 1 IIAF CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272197 QOLZTUJZIFZTTF-BWKNWUBXSA-N 442.987 4.241 0 1 IIAF Cc1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2cccc(C(=O)NCc3ccccn3)c2)C(=O)N1 101380491 LJQSSVDZYSBLGB-BWKNWUBXSA-N 428.492 4.090 0 1 IIAF O=C1[C@@H]2[C@H](C(=O)N1c1ccccn1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 101975893 ALPWTJDGQRVVAK-NDHFTHCPSA-N 446.932 4.033 0 1 IIAF OCCN1CCN(c2nc(-c3ccc(Oc4ccc(F)cc4)cc3)c3ccccc3n2)CC1 115759683 VTAPTIAODGVBGC-UHFFFAOYSA-N 444.510 4.343 0 1 IIAF COc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4cc(C)oc4C)nn(C)c3n2)cc1 117513312 KQLLHRDEUYELHG-INIZCTEOSA-N 448.523 4.418 0 1 IIAF Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](C)[C@H](O)[C@H](N)C3)n2)c1 140156989 BGFPXHMHXQXNPY-JCRNEGGVSA-N 434.515 4.045 0 1 IIAF CC(=O)Nc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)ccc1Oc1ccccc1 261145093 NSVVTUMLNKJUOJ-CKQQTVSASA-N 443.507 4.358 0 1 IIAF CCCCCCC(=O)[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 299810043 FCHDEYAUSQPNNT-QEPISPEBSA-N 437.580 4.176 0 1 IIAF O=[S@](CCCc1nc2cc3c(cc2[nH]1)OCCCO3)c1ccc(Br)cc1 586960869 QMAPIFGHNGZXBQ-AREMUKBSSA-N 435.343 4.227 0 1 IIAF COC(=O)c1cc(Cl)c2nc(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)[nH]c2c1 587125844 UIQFKTFOMVFAIF-UHFFFAOYSA-N 447.822 4.240 0 1 IIAF CN1CCN(c2ccc3nc(-c4cccc(NC(=O)c5ccc(F)cc5)c4)[nH]c3c2)CC1 587163277 KAMOVVRDBRZENR-UHFFFAOYSA-N 429.499 4.373 0 1 IIAF CSc1nc(Cl)c(C(=O)c2c(CO)oc3cc(Br)cnc23)c(Cl)n1 587276499 RCTQDVYWYPHAQU-UHFFFAOYSA-N 449.113 4.132 0 1 IIAF O=C(O)[C@H](c1ccccc1)N1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587580040 BAAPZDJLMXWQMZ-YADHBBJMSA-N 445.471 4.014 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCC(CO)CC2)cc1 587581443 HQZBZFSXSFGRTO-JYFHCDHNSA-N 431.488 4.304 0 1 IIAF O=C(c1cnccc1C(F)(F)F)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655473 ISLFSGZJFWCZPT-UHFFFAOYSA-N 431.320 4.444 0 1 IIAF CC(=O)OC[C@]1(c2ccc(F)cc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587724023 DJEUSHWEXPHBRK-GIGQVBGESA-N 428.248 4.207 0 1 IIAF CC(=O)Nc1ccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587738697 CBCSRGRWOBZLDP-GVIOYAMHSA-N 446.364 4.400 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC23CN(C(=O)OC(C)(C)C)C3)N1 587769349 AOVHUIAGCGXRQD-FKIZINRSSA-N 425.342 4.349 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2c1 587779584 UMZOKFDFVUETMJ-PRWKNARSSA-N 431.305 4.452 0 1 IIAF COc1cc(N2CCN(Cc3cccc(OC(F)(F)F)c3)C2=O)ccc1-c1cn[nH]c1 653755945 JVLWADLBPRYBBF-UHFFFAOYSA-N 432.402 4.426 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3c(F)cc(Br)cc3F)N12 962669978 QQEHDXYTOQYGET-WIYYLYMNSA-N 447.279 4.464 0 1 IIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2ccccc2)(c2cccc(Br)c2)N1 962904964 XVCUDLSAZPWXFF-UNMCSNQZSA-N 426.285 4.479 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cnn(-c3ccccc3F)c2)N1 962925900 RIHGHOCPTVPZET-LADGPHEKSA-N 445.450 4.198 0 1 IIAF COc1cccc(CN[C@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c34)C2)c1 1772589559 WZHHOUGJLKPSTC-IBGZPJMESA-N 431.561 4.162 0 1 IIAF COc1ccc2c(c1)/C(=C\c1cccc(/C=C3/C(=O)Nc4ccc(OC)cc43)n1)C(=O)N2 33917628 RSCGWRIXPSNEOA-CLVAPQHMSA-N 425.444 4.084 0 3 IIAF Cc1ccc(F)cc1C(=O)N1CCC[C@H](c2cc(C(=O)NCc3ccc(F)cc3)no2)C1 61897922 HUNDKJTUNCGMKB-KRWDZBQOSA-N 439.462 4.211 0 3 IIAF COc1ccc(-c2ccc3c(c2)COCC(=O)N3Cc2ccc(C(=O)N(C)C)cc2)cc1 206016610 PNBUTOIQXBYJSD-UHFFFAOYSA-N 430.504 4.127 0 3 IIAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccccc1F 791456 AIVCABLQMMXQNQ-ZYLTWTEYSA-N 430.564 4.017 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4040569 DEHPFTVTZJKCRX-FODJJAHYSA-N 444.579 4.064 0 1 IIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@@H](C)C(=O)NCc3ccc(C)cc3)c21 8605308 ZODPKUHZYJFTOL-IBGZPJMESA-N 428.536 4.379 0 1 IIAF COc1cc([C@H]2c3c(O)cc(O)cc3[C@@H]3[C@@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O 15262190 DWJZQZKBYPWGQS-YARGXFNKSA-N 436.460 4.143 0 1 IIAF CCCc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 25966411 UFYIWIPURPZWFN-UHFFFAOYSA-N 449.374 4.212 0 1 IIAF N=C(N)SCCCn1c(-c2cc3ccccc3o2)c(C2=CC(=O)NC2=O)c2ccccc21 27769519 YUKJJLKBBAFYNN-UHFFFAOYSA-N 444.516 4.111 0 1 IIAF NC(=O)N1C(=O)/C(=C(\OC(=O)c2ccncc2)c2cccs2)c2cc(F)c(Cl)cc21 29476929 OLPMSWSGWYRJKB-MSUUIHNZSA-N 443.843 4.086 0 1 IIAF CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC/C=C/c4ccccc4)[C@]2(C)[C@H]1O)C(C)(C)O3 40846025 BFDBVGLITSPRSU-UZNBSUMUSA-N 428.569 4.381 0 1 IIAF COc1ccc(C2=NN(Cc3ccc(CN(C)C)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 45350057 XRMZXWCUVMFYJF-FCHUYYIVSA-N 433.552 4.094 0 1 IIAF O[C@H](CNC[C@]12CCC[C@H]1CNC2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72182058 VLOQWKOLWOGCDR-JOKNJTHLSA-N 447.423 4.285 0 1 IIAF COc1ccc(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3ccccc3)s2)cc1 82163331 FHBQHIURVUMSKF-UHFFFAOYSA-N 445.548 4.491 0 1 IIAF CCCS(=O)(=O)N1CC(c2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)C1 88261133 DPMPBUSBSLJNJI-PKTZIBPZSA-N 433.017 4.079 0 1 IIAF Cc1cccc2cc([C@@H](C)Nc3ncnc4[nH]cnc34)n(-c3cc(F)cc(F)c3)c(=O)c12 88346119 SIQHNLCHDCIFNO-CYBMUJFWSA-N 432.434 4.417 0 1 IIAF CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1)C(Nc1ncnc3ccccc13)=NC2 96172514 YEFIIJJWMBEFAK-PGRDOPGGSA-N 438.535 4.110 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@@H](NCC)CC2 142304975 YFFAICYILMGPIP-RPBOFIJWSA-N 446.632 4.338 0 1 IIAF O=C(Nc1ccc(F)cc1)c1ccc(SCCOc2cccc3c2OCCO3)nc1 144986066 UEMRXGFTOODMGP-UHFFFAOYSA-N 426.469 4.415 0 1 IIAF C/C=C/c1cn2c(-c3ccc(C(=O)NC4CC4)c(F)c3)cnc2c(NC[C@@H]2CCCO2)n1 169244350 OWWYRNCMFIABLP-BWDYHRDRSA-N 435.503 4.052 0 1 IIAF COc1ccccc1[C@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1nc2ccccc2s1 169696884 HDEXQVWSOCKBNV-IBGZPJMESA-N 434.521 4.048 0 1 IIAF COc1ccc2c3c1O[C@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@H]4[C@H](C2)N(C)CC[C@]314 194997966 GVQYWTYGEXPKAL-JSIPEMCISA-N 431.576 4.284 0 1 IIAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219958710 FHMZFRKIYGFIOX-RQOGSKLQSA-N 446.625 4.155 0 1 IIAF in-vitro CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586939831 XODLRKVZIQLXCY-IBGZPJMESA-N 447.923 4.217 0 1 IIAF COc1cc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2cn1 586956339 GWSJOYPBAUQHEI-UHFFFAOYSA-N 440.912 4.038 0 1 IIAF CCOc1ccccc1[C@](N)(c1nc2c(F)cnc(Br)c2[nH]1)C(F)(F)F 587091469 DLPPXABHZUYXQE-HNNXBMFYSA-N 433.203 4.023 0 1 IIAF COC(=O)c1ccc(Oc2ccc3nc(-c4cnc5ncnn5c4C(F)F)[nH]c3c2)cc1 587128049 FWKGOLGNNUMJBZ-UHFFFAOYSA-N 436.378 4.184 0 1 IIAF COc1ccc(-c2nc3ccc(Br)nc3[nH]2)c(I)c1 587178912 NXIUCRAMOFHVOS-UHFFFAOYSA-N 430.043 4.001 0 1 IIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 587183230 BSVXBTHXUVHTKR-LBPRGKRZSA-N 431.199 4.429 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)c1)O2 587391980 VOXFINTZBPCHKO-YYULODDRSA-N 436.508 4.287 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1nc(N(C)C)n(-c4ccc(F)cc4)c1Cl)[C@@H](C2)C3=O 587426222 BCBHGCHKPGZMAE-MGPUTAFESA-N 427.863 4.228 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cn(CC(=O)N4CCC(C)CC4)c4ccccc14)[C@@H](C2)C3=O 587437909 LYGYTRPYQSSFTO-DCFHFQCYSA-N 444.531 4.397 0 1 IIAF COc1cc2c3c(c1)O[C@](c1cccc(S(C)(=O)=O)c1)(c1ccc(C)cc1C)[C@@H](C2)C3=O 587448332 IGVVKFYZENEZAX-BKMJKUGQSA-N 448.540 4.407 0 1 IIAF C[C@]1(CS(=O)(=O)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607468 MUKZANOJOYUXNG-SIKLNZKXSA-N 444.892 4.240 0 1 IIAF COc1cccc(OCc2ccc(-c3nc4cc(S(=O)(=O)N(C)C)ccc4[nH]3)cc2)c1 587782678 WOSQPUVTYBDVDW-UHFFFAOYSA-N 437.521 4.068 0 1 IIAF Cc1ccccc1[C@@]1(/C=C2\NC(=O)CS2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587857131 KFAOCAZQLYUPGN-PCRKMRLOSA-N 447.373 4.379 0 1 IIAF CN(C)C(=O)c1ccc(N(Cc2cccc(O)c2)C(=O)c2cc(Cl)c(O)cc2O)cc1 653664348 CYQQYDAQIUTFGF-UHFFFAOYSA-N 440.883 4.006 0 1 IIAF CCOC(=O)[C@H](CC)[C@]1(c2cccc(Cl)c2)NCCc2ccc(C(=O)N(C)C)cc21 962926395 OHLUBUZCZKXNAY-RDPSFJRHSA-N 428.960 4.020 0 1 IIAF COc1cc2c(cc1OC)[C@@H](c1cc(Cl)cc(C)n1)N(C(=O)c1ccccc1N)CC2 963146854 YGNMSABHSIUALQ-QHCPKHFHSA-N 437.927 4.431 0 1 IIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(C)Cc3ncccn3)nc(Cl)nc21 963928344 LAPQLTTWLJNHNM-QHCPKHFHSA-N 449.946 4.077 0 1 IIAF Cc1cc(C(=O)N[C@H]2COc3ccccc3C2)n(Cc2csc(N3CCCCC3)n2)c1 1857557789 KIUXWLXZIQAWBR-LJQANCHMSA-N 436.581 4.025 0 1 IIAF COc1cc2c(cc1C(=O)Nc1ncco1)CC[C@H]1C(C)(C)c3nc(C)ncc3C[C@]21C 1857619504 QBTGQWIUAIYBDU-NBGIEHNGSA-N 432.524 4.388 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@@H](O)[C@@H]32)C(C)(C)[C@H]1OC(=O)C(C)=CC 2356414163 QIUKKMVHSSDMOM-HRPXOIPISA-N 432.557 4.090 0 1 IIAF C[C@@H](C=C[C@@H](C)[C@@H](C)CO)[C@@H]1C[C@H](O)C2=C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356559105 XQTXVLLXJKFKLD-IUPNQOCRSA-N 446.672 4.469 0 1 IIAF CC(=O)n1cc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCCCCO)C2)c2ccccc21 13634996 AOCOTVKZUPGBBT-UQBPGWFLSA-N 448.519 4.443 0 3 IIAF COC(=O)[C@@]12C[C@@H](CC(=O)NCCC(C)C)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 95605680 ZDUWWHQMHXVFOZ-IQGLISFBSA-N 444.572 4.044 0 3 IIAF CCOC(=O)Nc1ccc2c(c1)[C@@]1(CC(=O)N(CC(C)C)[C@@H]1c1ccccc1)C(=O)N2C 203469954 KCHOMGHORSQQST-RCZVLFRGSA-N 435.524 4.099 0 3 IIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 4207979 XXPXIEDENCNZGI-DFPHKEDISA-N 444.959 4.354 0 1 IIAF COC(=O)C=C1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@@H](Br)C[C@]4(C)[C@H]3C(=O)C[C@@]12C 4416264 VGARIQOMXRAOII-VEJHRBFBSA-N 435.358 4.170 0 1 IIAF C[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cc(=O)n3ccccc3n2)C1=O 9834155 WPNLABHKENBLSH-MRXNPFEDSA-N 442.906 4.121 0 1 IIAF CC(=O)c1ccccc1N1CCN(CCCC[C@@]23CCCc4cccc(c42)NC3=O)CC1 13473687 CEXWBNJTMYHTQB-HHHXNRCGSA-N 431.580 4.408 0 1 IIAF CCCCCCOc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nnn[nH]4)oc23)cc1 13725150 JRMPZUJDLLDLKO-UHFFFAOYSA-N 433.468 4.185 0 1 IIAF Nc1nc(N)c(-c2ccc(NC(=O)c3ccsc3)cc2)c(COCc2ccccc2)n1 14970721 WMIRSHGNCSPTIB-UHFFFAOYSA-N 431.521 4.339 0 1 IIAF CCCc1c(C(=O)OC)c(C(=O)OC)cc2c1C(=O)C[C@H]1[C@@](C)(C(=O)OC)CCC[C@]21C 27524578 FMKDHUMNBYZVHN-XYHYBEPMSA-N 444.524 4.036 0 1 IIAF COc1ccc([C@@H]2Sc3cccc(Cl)c3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27736141 CSLXDFVDKIVIGJ-RTWAWAEBSA-N 448.972 4.022 0 1 IIAF CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1 29130504 HIZHUDHSNMVOFW-UHFFFAOYSA-N 433.474 4.137 0 1 IIAF O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)c1cc2ccccc2[nH]1 29480428 WCDGJIPNGMWDBD-QHCPKHFHSA-N 436.450 4.167 0 1 IIAF CN1C(=O)c2cccc(CC(=O)Nc3nc(-c4cccc(C(F)(F)F)c4)cs3)c2C1=O 49036457 MYIJPYOIQWNCTL-UHFFFAOYSA-N 445.422 4.236 0 1 IIAF O=C(c1cc([C@@](O)(c2ccc(Cl)cc2)c2cccnc2)ccc1Cl)N1CCOCC1 72102935 BZXWQFICWNOCOS-QHCPKHFHSA-N 443.330 4.145 0 1 IIAF O=C(C1CCCCC1)N1C[C@@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1 72139789 UPTKYDALLYJZND-VSKRKVRLSA-N 428.964 4.265 0 1 IIAF CCNC1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1 72179590 CDBHWBWRISTEBO-UHFFFAOYSA-N 448.571 4.096 0 1 IIAF CCN(c1nc(NCC(C)(C)CO)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82066508 IFZDBENJHNXPNY-UHFFFAOYSA-N 429.565 4.262 0 1 IIAF COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(C)cc2)c2ccccc21 84615176 XWNQVEPCBCVYHV-UHFFFAOYSA-N 428.488 4.015 0 1 IIAF Cn1ccc(-c2cc(Nc3ccc4nc(-c5ccc(F)cc5)cc(N)c4c3)nc(N)n2)n1 95573613 ANOJNLCFPCBZPE-UHFFFAOYSA-N 426.459 4.139 0 1 IIAF Cc1ccc(-c2nnc(SCc3nc4ccc(Br)c(O)c4[nH]3)n2C)cc1 586964814 GCBHHUVVOCKVPQ-UHFFFAOYSA-N 430.331 4.427 0 1 IIAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(Cl)c(Br)cc3F)[nH]c12 587137947 TZZPGKBKMOKTDZ-UHFFFAOYSA-N 432.702 4.035 0 1 IIAF CCOC(=O)C[C@]1(C2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360861 WWNKOOUKOLMCDB-LADGPHEKSA-N 428.456 4.009 0 1 IIAF COc1cc(Br)cnc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547778 RSNPLYCBPDRWBZ-JXFKEZNVSA-N 428.238 4.261 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(Br)cc12 587678662 COZRUDMQAIZZNC-QPFGOUBPSA-N 440.110 4.081 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2CN(Cc3ccccc3)CCO2)N1 587767752 KMNVYCWBBGSJRC-YOMUGFJLSA-N 433.365 4.239 0 1 IIAF CC1(C)Cc2ncnc(N)c2[C@@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962626084 FWGDVJCIMDOWCX-JIPXPUAJSA-N 425.580 4.022 0 1 IIAF O=C(O)c1cc(Cl)c([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c(Cl)c1 962626565 BVFYOZANSLWNBH-XMSQKQJNSA-N 445.302 4.428 0 1 IIAF COc1ccccc1CNC(=O)C[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962698827 CRMPOYNRRBHSIP-UUOWRZLLSA-N 428.573 4.120 0 1 IIAF COc1ccc([C@]2(CC(C)(C)C(=O)O)N[C@H]3CC[C@H]3c3ccc(OC)cc32)c(OC)c1 962995229 MPIMNXBRWAIIME-HMHJJOSWSA-N 425.525 4.306 0 1 IIAF Cc1c(O)ccc2c1[C@H](c1ccc(OC(F)(F)F)c(Br)c1)N[C@H](C(=O)O)C2 963487885 FEYDDBJSOOCMGU-LRDDRELGSA-N 446.219 4.050 0 1 IIAF CCN(CC)C(=O)CCNC(=O)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1 1772593938 URSANTSVXIZJMX-UHFFFAOYSA-N 442.466 4.348 0 1 IIAF O=c1cc(NCCCN2CCN(c3nccc4ccccc34)CC2)c2cc(F)ccc2o1 1857566620 ZLUZWZHRMJUNFI-UHFFFAOYSA-N 432.499 4.105 0 1 IIAF O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nnn1Cc1ccc(OC(F)(F)F)cc1 1857767689 UOVUCZJYIVHOBC-UHFFFAOYSA-N 446.307 4.202 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12O[C@@H](O)[C@H](C)C[C@@H]2O 2356627216 ALUAOJVITKTBMV-CWAJXSBXSA-N 446.628 4.003 0 1 IIAF COc1cc(NC(=O)N[C@@H]2CCCCN(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1 199717907 FCCBFTNKKXPUID-HXUWFJFHSA-N 431.920 4.060 0 3 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)NCCc2ccccc2F)cc1 770012 VMJCCOPCZIBMJN-UKILVPOCSA-N 431.511 4.342 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCOC 4153358 ICGPRISAFAOCAO-FPOVZHCZSA-N 434.895 4.122 0 1 IIAF CCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4206786 YAUJTGUNEJDCNI-UYAOXDASSA-N 446.931 4.374 0 1 IIAF C/C=C\[C@@H](CC(=O)NCC[C@@H]1CN(C(=O)c2ccccc2)c2ccccc21)CC(=O)OC 5923548 BVJFCCNOJBMUCX-JDGYMRDZSA-N 434.536 4.082 0 1 IIAF CCCc1nc(C)n2nc(S)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13737970 HDWPGYJMVQDYQW-UHFFFAOYSA-N 442.552 4.112 0 1 IIAF CCCCCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)ccc1OC 13817266 LFTQLUFUYZHZAU-AXDNMFEOSA-N 425.525 4.178 0 1 IIAF CC(C)(O)CCc1c(O)cc2occ(-c3cc4c(cc3O)OC(C)(C)C=C4)c(=O)c2c1O 14558335 KGYHISLEEHDLNF-UHFFFAOYSA-N 438.476 4.465 0 1 IIAF biogenic,in-vitro Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@H]3CCCc4ccccc43)C(F)(F)F)cc12 28467440 LVBXWCZTJPHGHX-IVZQSRNASA-N 446.425 4.239 0 1 IIAF O=S(=O)(/C=C/c1ccc2[nH]ccc2c1)CS(=O)(=O)/C=C/c1ccc2[nH]ccc2c1 28639937 USOFREYFBCDHMD-MKICQXMISA-N 426.519 4.078 0 1 IIAF CCOCCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O 29131643 OFUJDCGBKGKNKP-VWLOTQADSA-N 449.547 4.333 0 1 IIAF Cc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)/C(=C/C(=O)O)CCCC2 29396748 QRUOLIOKJCMLBE-XMHGGMMESA-N 440.507 4.281 0 1 IIAF Cc1nnc2n1-c1ccc(NC(=O)C3CCN(Cc4ccccc4Cl)CC3)cc1CC2 40405897 CHIBOPNKRFPPIK-UHFFFAOYSA-N 435.959 4.178 0 1 IIAF CC(C)=CCc1c([C@@H]2CCc3ccc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@H](O)[C@H]2O 40867315 YJRPYTOREHMPPM-NGYIFUPDSA-N 426.509 4.238 0 1 IIAF biogenic O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c(Cl)c1 62178798 HKQKEMHBXTYKIY-RWFYYTQISA-N 443.890 4.452 0 1 IIAF CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(Cl)s4)n3)C2)c2ncccc21 71330026 LUUJSZJFOWCYDK-AWEZNQCLSA-N 440.960 4.231 0 1 IIAF O=S(=O)(N[C@H](c1ccc(C(F)(F)F)cc1)c1cnccn1)c1ccc(Cl)cc1 72101272 DCUXDGRUQMRMTH-QGZVFWFLSA-N 427.835 4.217 0 1 IIAF CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C1=O 72141063 WCMVJSIVDUZGFJ-UHFFFAOYSA-N 438.547 4.294 0 1 IIAF CCOC(=O)[C@H](Cc1ccccc1)Nc1nc(N)nc(OCC2CCCCC2)c1N=O 95561622 YHXHWXYSMQVJKF-KRWDZBQOSA-N 427.505 4.002 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccncc5)c4)ccc31)[C@H]1CC[C@@H](C2)N1 96175269 ZSXPAIDBZNOFOK-PGRDOPGGSA-N 429.545 4.422 0 1 IIAF Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)ccc2C)n(C)n1 96916318 WKKWYWWWMKPVRT-UHFFFAOYSA-N 444.495 4.078 0 1 IIAF O=C(N[C@H]1[C@@H]2CN(Cc3ccc4ccccc4c3)C[C@@H]21)[C@](O)(c1ccccc1)C1CCCC1 101122893 IVSJNZMKHDIKEU-ODNCNNFYSA-N 440.587 4.464 0 1 IIAF N[C@H]1CC[C@H](Nc2cc(-c3ccc(F)c(NCC4CCOCC4)n3)c(Cl)cn2)CC1 115456517 UWMLWTLPYYYKBA-IYBDPMFKSA-N 433.959 4.456 0 1 IIAF O=C(Nc1nc2ccccc2n1C1CCCC1)c1ccc2cc3n(c2c1)CCCNC3=O 147843475 QEOYYPCSDBJSHS-UHFFFAOYSA-N 427.508 4.492 0 1 IIAF Cc1cnc(-c2cc(N3CCn4cc(C(=O)OC(C)C)nc4C3)ncc2Cl)c(C)c1 169342755 SHAWLEKYMYKBDX-UHFFFAOYSA-N 425.920 4.196 0 1 IIAF CN(C(=O)c1csc(CNS(=O)(=O)c2cccc(Cl)c2)n1)C1CCCCCC1 169353899 NYFXYYYKZNDWTF-UHFFFAOYSA-N 442.006 4.070 0 1 IIAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(N(C)C)c4)ncnc3cc2OC)CC1 201599062 CRFKRPYTFHSCOY-UHFFFAOYSA-N 447.539 4.004 0 1 IIAF Nc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc2s1 218801186 QSZIECXNQDNMNC-UHFFFAOYSA-N 449.941 4.131 0 1 IIAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@@H](N)CC2 473201066 SNEWAYMPYBRUPQ-ZEQRLZLVSA-N 432.605 4.030 0 1 IIAF N[C@@H](Cc1ccccc1Cl)c1nc2c(Br)cnc(Br)c2[nH]1 587059793 XBPSYXZMXSEORP-JTQLQIEISA-N 430.531 4.379 0 1 IIAF COC(=O)[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345466 JBMQEDNQDIBDCI-RDGATRHJSA-N 431.419 4.440 0 1 IIAF O=C1C[C@@H](c2c(N3CCCCC3)nc3ccccn3c2=O)Oc2c1ccc1c2CCCC1 587523148 GPJPVKWDBBLGNK-NRFANRHFSA-N 429.520 4.270 0 1 IIAF CCOC(=O)c1ncc(Cl)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553730 VLPMOOZHRSMFJX-WZONZLPQSA-N 439.851 4.494 0 1 IIAF Cc1ccc(Nc2nnc(SCC(=O)n3ncc4ccc(Cl)cc4c3=O)s2)cc1 587653826 MKMOSYSZLNKVHP-UHFFFAOYSA-N 443.941 4.386 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCOc2ccccc2C(N)=O)N1 587751222 WYLNVWGJNODFKD-ASSNKEHSSA-N 435.337 4.296 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(/C=C\C(=O)O)=COc1ccccc12 587842981 RIEZQDBDNCQOSR-FFJGILLBSA-N 430.273 4.283 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2csc(N)n2)(c2ccccc2)N1 587856976 YZCWZDHEEDPCAS-ODXCJYRJSA-N 432.362 4.647 0 1 IIAF CCCCc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1 653709145 QREXEWYSDZOMFW-UHFFFAOYSA-N 438.568 4.242 0 1 IIAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCCCC4)cc3)c2)c1 653859611 VCVRJCMZGFGSQF-UHFFFAOYSA-N 430.508 4.002 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCN([C@@H](C)c3ccccc3)[C@@H](C(=O)O)C1)N(C)[C@@H](C)C2 962635808 UUAJVBLFQAGFNP-JESSQELZSA-N 438.568 4.086 0 1 IIAF CCC[C@H]1[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206041616 BJNSFSNJVFGQTH-FCIYXJNOSA-N 439.021 4.358 0 3 IIAF Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c(-c3ccccc3)c(-c3ccccc3)nc-2c1=O 1619734 LZWQPVILMDOTME-UHFFFAOYSA-N 440.890 4.418 0 1 IIAF CCOC(=O)C[C@H]1Nc2ccccc2[C@@]12CCc1c([nH]c3ccccc13)[C@@H]2C(=O)OCC 5597126 GUADCCGSSHGVIH-HNVPCBRESA-N 432.520 4.446 0 1 IIAF CCCC[C@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1 40393708 APENDEQPOLZBTG-UKIQDEFRSA-N 444.446 4.406 0 1 IIAF CN1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)s3)c2)CC1 45168494 BPWZRHWXKKQCGH-UHFFFAOYSA-N 449.555 4.283 0 1 IIAF O=C(Cc1cccc2ncc(F)cc12)Nc1scc(Br)c1-c1ncn[nH]1 72181377 HDGJMVJJOYGVSR-UHFFFAOYSA-N 432.278 4.164 0 1 IIAF CC(C)c1c(CC[PH](O)(O)CC(=O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12 82172749 QNKKNWOIAWXRJF-UHFFFAOYSA-N 447.443 4.044 0 1 IIAF Cc1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](C(C)(C)O)C4)CC3)nc2cc1Cl 95581811 MFZBMGMZVDXMEK-IRXDYDNUSA-N 433.980 4.452 0 1 IIAF Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)c3nc(C)cc(C(F)(F)F)c23)cc1 98081946 PUVJGRMMUNKCMT-UHFFFAOYSA-N 446.454 4.371 0 1 IIAF COc1cccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N4CCOCC4)sc3n2)c1 103241987 JPDBZVMCDXUXCM-UHFFFAOYSA-N 437.443 4.045 0 1 IIAF O=S(=O)(O)Oc1cnccc1CCCOc1cccnc1Oc1cccc(Cl)c1 169326845 ACTPHEBLPCIQJR-UHFFFAOYSA-N 436.873 4.116 0 1 IIAF C[C@H]1CN(C(=O)c2cc3cc(Br)ncc3n2C)Cc2ccc(CN(C)C)cc21 222177881 BSGIKRCNMBTGEB-AWEZNQCLSA-N 441.373 4.157 0 1 IIAF in-vitro CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299880030 LQJBUSORTVMUJX-DFQSSKMNSA-N 437.943 4.278 0 1 IIAF Cn1c(=O)c(S(=O)(=O)c2ccccc2)cc2ccc3c(cnn3-c3ccc(Cl)cc3)c21 473085527 XKOPXOHAGRIFDU-UHFFFAOYSA-N 449.919 4.364 0 1 IIAF COC(=O)c1ccnc2[nH]c(Cc3csc(-c4ccc(Br)s4)n3)nc12 587019527 MXCZMJFVNCQTBU-UHFFFAOYSA-N 435.328 4.283 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(Br)cc(F)c4[nH]3)cc12 587038356 RKHXFOQXAWGXNF-QMMMGPOBSA-N 436.310 4.212 0 1 IIAF CCOC(=O)Cc1ccc2nc([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1 587114121 WELDZQOWYGFJQH-OAQYLSRUSA-N 433.430 4.087 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cnc(Br)c(NC(=O)C(C)(C)C)c1)[C@@H](C2)C3=O 587419051 WHKRQJUGGZTPAP-UGSOOPFHSA-N 445.313 4.326 0 1 IIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547649 MUPIGAYWNNTELU-UGKGYDQZSA-N 426.808 4.212 0 1 IIAF CC[C@]1(c2ccccc2OCC(=O)N(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569698 GYPFLPYOKZQOMK-ZEQKJWHPSA-N 447.487 4.126 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)C(F)(F)Br)N1 587705710 NZHQPBPPNXCZMD-WPPNPWJKSA-N 429.074 4.285 0 1 IIAF CCOC(=O)C[C@@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587708235 AATPLQKWNFMWLW-RMLUDKJBSA-N 448.201 4.469 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\C(=O)O)(c2ccc(F)c(F)c2)N1 587724955 MQDWHJCPMCVLEM-CSGJHBHBSA-N 426.232 4.285 0 1 IIAF CC(=O)[C@H](c1ccccc1C(=O)O)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587825970 IYNDFUJQZHBMES-BJWLPLICSA-N 434.305 4.409 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](C)Oc1ccc2c(c1)OCO2 587862854 ZDRUHQYFQNDBSX-GFCCVEGCSA-N 434.370 4.414 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C1CN(C(=O)OC(C)(C)C)C1 587866281 IQJAICYMWFVZJE-UHFFFAOYSA-N 439.434 4.475 0 1 IIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2ccc(N3CCCCC3)s2)N1 962633912 JLHCLDTXCRSMIV-FZKQIMNGSA-N 426.460 4.325 0 1 IIAF CCN(CC)CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12 8671445 FCDSTYYADHPQEM-UHFFFAOYSA-N 434.544 4.106 0 3 IIAF C[C@@]1(C(=O)NCc2ccccc2Br)CCN1Cc1ccccc1OC(F)F 61908742 PBQRCVNKJPSLPH-FQEVSTJZSA-N 439.300 4.331 0 3 IIAF COC(=O)[C@@H]1[C@H]2[C@@H]3[C@H](c4ccco4)Nc4ccc(F)cc4[C@@H]3N(C(=O)OC(C)(C)C)[C@@H]12 206035811 FXJGWXIMVXAJIG-QONVVCGCSA-N 428.460 4.281 0 3 IIAF CC(=O)O[C@H]1[C@H](OC(=O)c2cccc(Cl)c2)c2c(ccc3ccc(=O)oc23)OC1(C)C 27313546 GGNYRSDYHMKKHF-RTWAWAEBSA-N 442.851 4.447 0 1 IIAF COc1ccc(CCNC[C@H](O)COc2cccc3c2[C@@H]2CCCCC[C@H]32)cc1OC 27888383 GCOKFZQRNQCLIH-PCCBWWKXSA-N 425.569 4.421 0 1 IIAF COc1ccc([C@@H](NCCNc2ccnc3cc(Cl)ccc23)SCC(=O)O)cc1O 72106378 VRFDINLMVRGEEV-NRFANRHFSA-N 447.944 4.121 0 1 IIAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)OCCC3CCCCC3)cs2)c1 82085813 WSSWMWGPIWGSTK-UHFFFAOYSA-N 446.569 4.413 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2CC[C@H]3C[C@H]4CCC5(CCCC5)[C@H]4N[C@H]3[C@@H]2[C@]2(O)CN12 85547749 VYRBETHWZGNGRN-MJEGUZHGSA-N 434.624 4.332 0 1 IIAF biogenic,in-vitro C[C@H](/C=C/C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 118924916 QSXDPPCWQOXDPP-AAJUKGRSSA-N 448.644 4.251 0 1 IIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)[C@H](O)CNC5)nc32)CC1 144514399 MPFWQMHHDIWYNG-PTSWNOGYSA-N 429.528 4.006 0 1 IIAF CC(C)[C@@H]1c2cc3ccc(S(C)(=O)=O)cc3n2CCN1c1nccc(C(F)(F)F)n1 147753910 HKNRVRUCDFTKQI-GOSISDBHSA-N 438.475 4.071 0 1 IIAF CC1(C)C[C@@H](NC(=S)Nc2ccc(Cl)cc2)c2cc(NS(C)(=O)=O)ccc2O1 169339982 MNMXTYCPZDRERP-MRXNPFEDSA-N 439.990 4.300 0 1 IIAF Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(-n2cccn2)cc1 299845560 HOWBQLKTQUEXHG-HYBUGGRVSA-N 429.568 4.496 0 1 IIAF COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1 473248784 QPTXJMAVTQKNGM-UHFFFAOYSA-N 441.959 4.427 0 1 IIAF COC(=O)c1ccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1OC 586961960 ZQYRDFGYZOBZBV-HKBQPEDESA-N 434.517 4.396 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(F)c(F)cc4[nH]3)ccc2s1 587034241 FSTREBGPSHMIPW-UHFFFAOYSA-N 445.447 4.388 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc2c1 587039080 BYSLRUSFDAYEPQ-IAGOWNOFSA-N 446.370 4.448 0 1 IIAF COC(=O)c1ccc(Oc2ccc3nc(CCNC(=O)Cc4ccccc4)[nH]c3c2)cc1 587228762 QYLPMBDJQZMNNF-UHFFFAOYSA-N 429.476 4.043 0 1 IIAF COC(=O)Nc1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 587244215 YHNQJNVTCPFWJN-UHFFFAOYSA-N 426.068 4.328 0 1 IIAF CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C2=O 587349546 GFTAQYATTAQHIM-PVUOONDNSA-N 438.451 4.109 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCS(=O)(=O)c1cc(Cl)ccc1Cl)O2 587411200 YQGNHCHUEMVBEF-LJQANCHMSA-N 428.337 4.472 0 1 IIAF COc1ccc([C@]2(c3ccc(OC)cc3OC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587442627 MDNVLRGMKQYURJ-QFQXNSOFSA-N 432.472 4.412 0 1 IIAF O=C1C[C@]2(C[C@@H](C(=O)O)Oc3ccc(Br)cc32)Oc2c1ccc1c2CCCC1 587498742 PTDCCQMFAZZWBN-SIKLNZKXSA-N 443.293 4.424 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2cn(C)c3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587515039 INPHKOJTLZQOON-AREMUKBSSA-N 431.488 4.050 0 1 IIAF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cn1cc(C(=O)O)cn1 587516570 DERWENYEWWWDRB-QHCPKHFHSA-N 432.476 4.224 0 1 IIAF COc1ccc(OC)c(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587580195 RMRLFNZZIBTSEH-WIOPSUGQSA-N 449.459 4.159 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)C(F)(F)Br)N1 587706133 OWZDRJLEFJDYFS-UHLUBPPHSA-N 429.074 4.285 0 1 IIAF COc1cccc(CNC(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)c1 618006793 JOIZDCIXAVGVEU-UHFFFAOYSA-N 437.521 4.258 0 1 IIAF COc1ccc([C@]2(CCC(=O)O)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c(Cl)c1 962628199 OPFQZPNDTMMPDN-LFVRLGFBSA-N 433.932 4.351 0 1 IIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5cccc(OC(F)F)c5)cc4)c12)CCC3 1857568189 RNBXSYDTPNAQMG-UHFFFAOYSA-N 449.461 4.104 0 1 IIAF CC(C)Nc1nc2c(nc1N1CCC(Oc3cc(Cl)ccc3F)CC1)CCN(C)C2 1857595574 KBIFURJMSARHDB-UHFFFAOYSA-N 433.959 4.125 0 1 IIAF CCOC(=O)[C@]1(O)C(=O)c2c(cc(C)c(Br)c2O)[C@@H]2[C@H](C(C)C)CC[C@]21C 2356400921 NPRIGBNLHQGNEN-ABQFFOCVSA-N 439.346 4.110 0 1 IIAF CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@@]1(OC(C)=O)[C@@H]2[C@@]1(C)CCC2=C(CCCC2(C)C)[C@H]1C 2356468054 PDURMANURHSGCI-OLKOKCQFSA-N 434.529 4.040 0 1 IIAF CC(=CCc1c(O)cc(O)c2c1C[C@H](C)OC2=O)CCC=C(C)CC[C@H](O)C(C)(C)O 2356718668 CBQSQQCAFNEQFL-JTSKRJEESA-N 432.557 4.327 0 1 IIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NC2CC2)C(=O)N1CCC1=CCCCC1 72104184 PGFDTCSAJMJFSA-OAQYLSRUSA-N 443.632 4.314 0 3 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055088 OKPWZHGCOYEHJY-FNHZYXHNSA-N 425.287 4.111 0 1 IIAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NCc4ccncc4)cccc2-3)cc1 12355204 PDHGOPVHZSWSKJ-UHFFFAOYSA-N 425.448 4.013 0 1 IIAF Nc1nc(N)c2c(n1)N(c1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1S2(=O)=O 40848212 FTGXFXKSAZFZKP-UHFFFAOYSA-N 442.715 4.217 0 1 IIAF Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(=N)N(C)C)cc2)nc1 40892064 RTBYNMZYKYKJCK-UHFFFAOYSA-N 435.915 4.435 0 1 IIAF CCCCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC)ccc5[nH]4)c3c2)c1 72175785 KTAZYXNCDMWHDB-UHFFFAOYSA-N 427.512 4.462 0 1 IIAF O=C1c2ccccc2C(=O)N1C[C@@H]1c2ccccc2CCN1C(=O)OCc1ccccc1 95872183 IQDSSEZAWXROIR-HSZRJFAPSA-N 426.472 4.219 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCC2)[C@H](CO)N3C)c1 95877891 ASVWVSKFDJLEOA-TUSQITKMSA-N 435.568 4.188 0 1 IIAF CCCNc1nc(NCCC)nc(Nc2ccc([C@]3(C)NC(=O)c4ccccc4N3)cc2)n1 96909691 RWOUNBJBMNELOY-DEOSSOPVSA-N 446.559 4.287 0 1 IIAF CC(=O)N1CC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1 139358754 CZZXHWGEGNBZNT-GOSISDBHSA-N 426.476 4.317 0 1 IIAF CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)OCC1CC1)CC2 144058420 YBRUIRYVCXTPNZ-UHFFFAOYSA-N 427.472 4.423 0 1 IIAF Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1C[C@H](CN1CCOCC1)O3 148348288 QQDNSCRWYKDOTH-FQEVSTJZSA-N 426.516 4.427 0 1 IIAF COC1CCC2(CC1)Cc1ccc(CCc3ccccc3)cc1[C@]21N=C(N)N(C(C)C)C1=O 169700410 ARUGRUXCLJYOIX-BHOIILBASA-N 445.607 4.364 0 1 IIAF CCOc1cc(=O)n(C)cc1-c1cc(CS(C)(=O)=O)ccc1Oc1ccc(F)cc1F 218840889 HPRBEXIMLXMSQM-UHFFFAOYSA-N 449.475 4.066 0 1 IIAF Oc1ccc2c(c1)[C@]13CCN(Cc4ccco4)[C@@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 221584969 WYUAHZFDMGQDJJ-UPRLRBBYSA-N 438.527 4.132 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(OC)cc1 299880754 MUYITSNEJWTENS-GIHDZYKLSA-N 427.497 4.100 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc-2[nH]1 587120535 NLKAJGJOZLEYET-UHFFFAOYSA-N 425.374 4.184 0 1 IIAF COc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F 587554416 DEGCICYZSJDGCP-ZJSXRUAMSA-N 438.407 4.262 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581012 UOWMHVDCTIQXGF-DFBJGRDBSA-N 447.443 4.139 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)c(F)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587715533 IBOVEHCAMBXUQL-AYLIAGHASA-N 446.238 4.346 0 1 IIAF CCOc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O 587800077 FITJHGJOQJXZHC-WLRWDXFRSA-N 438.293 4.074 0 1 IIAF COc1ccc2c(c1)O[C@H](c1ccccc1OC)C(=O)[C@]21NCCc2ccc(F)c(C)c21 962296205 FMDQLYHBCJMOTB-RSXGOPAZSA-N 433.479 4.243 0 1 IIAF COc1c(OC[C@H]2CC2(F)F)ccc2c1CCN(Cc1ccc([C@H](C)NC(C)=O)cc1)C2 1772639338 KFUXBTLANIHYGS-HRAATJIYSA-N 444.522 4.485 0 1 IIAF Cc1ccccc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1 1857553119 AECCHBREIDXZPH-UHFFFAOYSA-N 428.941 4.057 0 1 IIAF CC(=CCCC[C@H](C)CC[C@H](O)C(C)(C)O)CCC=C(C)CC[C@@H](O)[C@](C)(O)CO 2356580273 RGTRVOVAYMSDEL-FDHFVPJWSA-N 428.654 4.262 0 1 IIAF COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1cccc(CN2CCCC2)c1 15942759 CJSIGXJYADMRSM-UHFFFAOYSA-N 427.526 4.055 0 3 IIAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccoc2)cc1 4075477 NXJXZKNIORDGQO-UKILVPOCSA-N 447.535 4.195 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCC(C)(C)CO 4154304 PDUNYKSBMNSLLA-CTNGQTDRSA-N 448.922 4.104 0 1 IIAF COc1ccc(CCC(=O)[C@@H](C(C)C)[C@@H](O)CCc2ccc(OC)c(OC)c2)cc1OC 103227442 GDQFRALXBNJRBH-FNZWTVRRSA-N 444.568 4.489 0 1 IIAF CCc1ncnc(N[C@H](C)c2ccc(NC(=O)N(C)CCCN(C)C(C)=O)cc2)c1Cl 28887860 HKIKJXYNULKVNR-OAHLLOKOSA-N 446.983 4.198 0 1 IIAF Cn1ncc(Cl)c1-c1cc(NC(=O)C2CCC(C(F)(F)F)CC2)ccc1OCCN 114776948 IYXOGPUSAMQKGR-UHFFFAOYSA-N 444.885 4.385 0 1 IIAF COc1cc([C@@H]2Oc3c(c4c(c5c3CCCO5)-c3ccc(O)cc3CC4)C[C@H]2O)ccc1O 2356712336 ZIYUVVVNOTYOQG-RDGATRHJSA-N 446.499 4.234 0 1 IIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc2cc(N3CCC3)ncc2[nH]1 217922869 XJOGNWALXQXHCN-UHFFFAOYSA-N 448.530 4.255 0 1 IIAF COc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3cc4ccccc4[nH]3)c(=O)oc12 72172360 PRAOJYNPFIRBLG-UHFFFAOYSA-N 447.491 4.008 0 1 IIAF Oc1cccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2CCN2CCCCC2)c1 82181461 VDTKBLLOBIYITJ-UHFFFAOYSA-N 446.530 4.436 0 1 IIAF Clc1ccc(OCc2noc(C[C@H]3CCN(CCOCc4ccccc4)C3)n2)cc1 84740331 AYUAXSWLGLROIF-LJQANCHMSA-N 427.932 4.383 0 1 IIAF COc1ccccc1CCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccco1 82143019 QDHGTYWNEPXUOM-QZTJIDSGSA-N 434.540 4.200 0 1 IIAF COc1cc2nc(NCCCn3ccnc3)nc(NCCc3ccccc3)c2cc1OC 82128291 PAOIAEYSVSVOLR-UHFFFAOYSA-N 432.528 4.000 0 1 IIAF CCCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82222889 NJJGLVXXKDMQBO-UHFFFAOYSA-N 440.510 4.341 0 1 IIAF Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(N2CCOCC2)cc1 96929275 DRSXSVOVNDYZLU-SQJMNOBHSA-N 448.611 4.147 0 1 IIAF COc1ccc2c(c1)[C@]1(N=C(N)N3[C@H](C(F)(F)F)CCC[C@@H]31)C1(CCC(OC)CC1)C2 261108269 HSZTWTGIEKWAAA-BXIYCMMNSA-N 437.506 4.136 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccccc2-c2cc(OC)c(OC)c(OC)c2)cc1 473092857 SQCYQXMHOZNHJH-UHFFFAOYSA-N 429.494 4.189 0 1 IIAF CCOC(=O)c1cnc(NCc2ccc(C(F)(F)F)cc2)n2nc(-c3ccco3)nc12 299834016 QQZCBTKNQSEZOZ-UHFFFAOYSA-N 431.374 4.192 0 1 IIAF CCCCCC(=O)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 299807348 XUZNUPFOSOGPKT-OUYQGXKMSA-N 437.580 4.089 0 1 IIAF CCOC(=O)[C@@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587801201 DMZYWIDEWRXOBD-QKVFXAPYSA-N 431.305 4.410 0 1 IIAF COC(=O)Nc1ccc(-c2nc3cc(C(=O)OC)c(Nc4ccccc4)c(F)c3[nH]2)cn1 587245077 NLQTWECNILWZSB-UHFFFAOYSA-N 435.415 4.473 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(OC)c(OC)cc2[nH]1 587180330 GPVGICKPICPLMQ-VIFPVBQESA-N 426.258 4.019 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2c1 586877715 LNGGGVTUSBUZAP-UHFFFAOYSA-N 425.554 4.071 0 1 IIAF CCCc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1 169325606 PSZOPPZDNGVUOR-HMAPJEAMSA-N 431.492 4.317 0 1 IIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)[C@@H](C)n2ccnc2)[C@@H]1c1ccccc1 169341877 KURCIUMHMKXRML-HAFLYIAKSA-N 447.535 4.326 0 1 IIAF CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccncc3)COc3cccc(F)c3-4)cc2)C1 169703860 CDUDXYMDGOYYND-UHFFFAOYSA-N 442.494 4.467 0 1 IIAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4ccncc4)cc3)C2)ccn1 169709402 QUFQLVRAPCLULX-CYFREDJKSA-N 446.551 4.413 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N(C)CC(=O)O)no2)cc1C#N 202711398 SKMWQNKKZOGLAK-FQEVSTJZSA-N 432.480 4.066 0 1 IIAF CCc1ccc2c(c1)CCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)noc1-2 1857564859 HYQCNEOJALMMQB-UHFFFAOYSA-N 428.492 4.053 0 1 IIAF COc1cc([C@H]2NC(=O)c3sc4nc(C)c(Br)c(C)c4c3N2)ccc1O 1857600020 WCPQJSQTDYWETG-MRXNPFEDSA-N 434.315 4.244 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(O)c4)nn3)cc2)c1C(F)(F)F 1857634406 ZSQSUQBZUBYVHF-UHFFFAOYSA-N 443.385 4.021 0 1 IIAF C[C@@H](Oc1ccc(Oc2ccc3ccc(I)cc3n2)cc1)C(=O)O 26838807 YRYQEWQZROWEET-LLVKDONJSA-N 435.217 4.484 0 1 IIAF CC1(C)Oc2ccccc2N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]21c1ccccc1 5811706 JEWILVCSPHLTRP-UFPGJGBJSA-N 426.472 4.063 0 1 IIAF CC1=C(C(=O)Nc2ccc3[nH]ncc3c2F)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1 14954382 JOZIUFZJCBEIGY-CYBMUJFWSA-N 432.377 4.237 0 1 IIAF C[C@@H](Oc1cc(-c2cnn(CC3CNC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl 35997991 IEURRAGGWNFCGM-LLVKDONJSA-N 436.318 4.333 0 1 IIAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5[nH]ccc5c4)CC3)nc(N)n2)cc1 40860624 YYYHFBBYJQMTPJ-UHFFFAOYSA-N 441.535 4.159 0 1 IIAF COC[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(F)c(OC)c2)CCO3)C1 55133571 PUTLGMHOBWPHLD-NRFANRHFSA-N 428.548 4.087 0 1 IIAF Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)CNCc3cc(CO)nc4ccccc34)C[C@@H]1O2 84634776 SDLOHLAJTSUDII-QDKQFYOWSA-N 446.547 4.359 0 1 IIAF Cc1ccccc1NC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](C(=O)O)C(C)C)on2)cc1 84652746 CLLXMNRYMXEYEJ-FQEVSTJZSA-N 436.468 4.133 0 1 IIAF COc1cc(O)c([C@@H](CC(=O)N2C[C@H](C)C[C@@H](C)C2)c2ccccc2OC)c(OC)c1 95597122 ABVAVJCJOQVKPM-HLIPFELVSA-N 427.541 4.445 0 1 IIAF Cc1ccc(-n2n[o+]c(O)c2-c2nn3cc(-c4cc5ccccc5oc4=O)nc3s2)cc1 98085236 FMOOHEWXXSONCG-UHFFFAOYSA-O 444.452 4.305 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@]3(c3ccc(Cl)cc3F)C2)n1C 101636199 MDHNTQJUKKBCMM-SZNDQCEHSA-N 447.967 4.327 0 1 IIAF CCO/C(O)=C1/C(C)=Nc2nc(SCc3cccnc3)nn2[C@H]1c1ccc(OC)cc1 102371877 YPANRSDUFLZCIO-HQMFNGAOSA-N 437.525 4.476 0 1 IIAF CCCCCNC(=O)c1coc([C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2cccc(CCC(=O)O)c2)n1 103024112 ZKOGKVGJVQICEH-NQAVQENRSA-N 440.540 4.116 0 1 IIAF CCCOc1ccc(Br)cc1[C@H]1/C(=C(\O)OC(C)C)C(C)=Nc2nnnn21 103633620 WFHRYVGFXOJLNV-UYTDBDHRSA-N 436.310 4.114 0 1 IIAF COc1cc(Nc2ccc(S(=O)(=O)NCC3CC3)c(C(F)(F)F)c2)cc(OC)c1 141129707 PXRZBSVMVTXTQV-UHFFFAOYSA-N 430.448 4.155 0 1 IIAF CC(C)CC(CC(=O)OC[C@@]1(CO)C/C(=C\c2ccc(C(=O)O)cc2)C(=O)O1)CC(C)C 169345970 ICQTXGMAAVVDDT-NQVDAJQJSA-N 446.540 4.088 0 1 IIAF CC(C)c1ccccc1S[C@H]1C(=O)C[C@@](CCCC(N)=O)(c2ccccc2)OC1=O 169721707 ZLFJBTUDEWALJX-UPVQGACJSA-N 425.550 4.338 0 1 IIAF COc1cc(OC)cc(N(C[C@@H]2CCCO2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204167579 GBXSGEIAMQTWMD-FQEVSTJZSA-N 445.523 4.365 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1CC[C@@H]2C[C@@H]3OC(=O)C(C)=C3[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@@H]1C 257427192 GNUFDZISEWLEOG-GLNSGEMASA-N 430.541 4.440 0 1 IIAF endogenous,in-man O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(C(F)(F)F)cnc2[nH]1 586947239 ZXJJOQYSEBEYOA-UHFFFAOYSA-N 444.485 4.245 0 1 IIAF CCOC(=O)C[C@@]1(c2ccccc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587412963 KWZRTEAZDXEZLS-VFNWGFHPSA-N 431.282 4.054 0 1 IIAF CN(C)/C=C/[C@]1(c2cccc3ncoc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568794 DPLSKPMPNIGWFC-DASSONFYSA-N 428.444 4.466 0 1 IIAF C[C@@]1(c2cc(CN3CCOCC3)cs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615077 VZSVYOKQMGWKSU-QPPBQGQZSA-N 437.517 4.163 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(Br)ccc12 587679943 GCDTYNXAYPKIAS-RBHXEPJQSA-N 440.110 4.081 0 1 IIAF COCCCNc1nc(C)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587853337 PXZZVJKVNNKHIT-WYRIXSBYSA-N 442.398 4.599 0 1 IIAF O=C(O)c1cc(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(O)cc2)ccc1O 653718839 WBJSUBDPLQOEFY-UGKGYDQZSA-N 437.835 4.424 0 1 IIAF C[C@@H]1CCC[C@@H](N2CCC3(CC2)c2scnc2C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)C1 963136526 FZIBGWKKBQMUDO-JFIYKMOQSA-N 449.617 4.259 0 1 IIAF CC(C)(C)OC(=O)NC1(C[C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CCCC1 963225182 CUCGZFCGUFKQGE-UXHICEINSA-N 425.529 4.102 0 1 IIAF COc1cccc(NC(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1C 1772581367 MFIMFLFMWNGLTA-UHFFFAOYSA-N 432.455 4.164 0 1 IIAF COc1ccc2c(n1)Sc1c3c(c4ccccc4c1=N2)=Nc1ccc(OC)nc1S3 1857631359 HJEAYZCEFPBAQW-UHFFFAOYSA-N 430.514 4.479 0 1 IIAF CCCCN=c1[nH]c2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N(CC)CC)[C@H](O)[C@@H]1[C@@H]2C 2356413947 CGEPVABIQUNBOM-XKHYVITISA-N 435.678 4.335 0 1 IIAF O=c1c(C=Cc2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@H]2CN(Cc2ccc(CO)o2)C1 2356733497 AFTMBXYTWXWREE-ICSRJNTNSA-N 436.939 4.377 0 1 IIAF CC1(C)C[C@@H](NC(=O)Cc2cccs2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@H]12 2356845795 OHLXETBRHWRDQW-QIHUWEDASA-N 446.657 4.145 0 1 IIAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)cc1OC 776981 SWBRKFFVVSZTBI-AUUYWEPGSA-N 442.487 4.302 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4295023 DVBHNYDDTRDZBD-HSALFYBXSA-N 437.943 4.278 0 1 IIAF CC(C)=CC(=O)O[C@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@H]1OC(=O)C=C(C)C 13459356 SYRXQLPUGCYKFH-GOTSBHOMSA-N 426.465 4.393 0 1 IIAF biogenic CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(=O)OC)[C@@H]12 26383566 TYBWDBSIVBOJJP-NWGHMTJASA-N 436.589 4.092 0 1 IIAF CCCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1[C@@H](Cc1ccc(O)cc1)C(=O)OC 28135696 CYRRIZADGIHBIE-RPLLCQBOSA-N 445.515 4.260 0 1 IIAF C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)NC2CCCCC2)C1 45255049 FVOQLVBIUBXWJR-RBUKOAKNSA-N 447.587 4.370 0 1 IIAF O=C(Cn1nc(-c2ccc(Cl)cc2)c2cc(F)ccc2c1=O)NC1Cc2ccccc2C1 58602579 ODIAEUFWQRVYDH-UHFFFAOYSA-N 447.897 4.140 0 1 IIAF O=C1NCCCN1c1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1 72111335 WMIIEUKYLUPZIM-UHFFFAOYSA-N 435.716 4.334 0 1 IIAF COc1ccc(Oc2nc(NCCCCCO)nc(N3CCC[C@@H]4CCCC[C@@H]43)n2)cc1 82066854 OZSMHPPOAWEYHS-RXVVDRJESA-N 441.576 4.406 0 1 IIAF COc1cc(OC)c([C@H](CC(=O)N2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 95582216 MZOZONZZJSCTMH-QFBILLFUSA-N 441.524 4.222 0 1 IIAF OC[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H]2CN(Cc3cccnc3)CCCCN12 95873960 FYNGMEXMHRAXSR-QKDODKLFSA-N 431.555 4.312 0 1 IIAF C[C@H](CO)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 95909359 CKPNTBXMSQRBPI-OFMODGJOSA-N 436.677 4.383 0 1 IIAF biogenic,in-vitro COc1ccccc1OCCN1CCO[C@@H](COc2cccc3[nH]c4ccccc4c23)C1 96939981 HTPOPBPYZIZUSR-LJQANCHMSA-N 432.520 4.488 0 1 IIAF Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 100794334 HELJBCMRZADMRA-XHEWTTNRSA-N 440.543 4.086 0 1 IIAF CC(C)C[C@H]1C(=O)N[C@@H](c2cccc(F)c2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1 103265416 FVKGLFURZMKHLX-RTWAWAEBSA-N 439.462 4.348 0 1 IIAF COC(=O)c1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n1 118609376 RYOHLMHLHSGVEP-HXUWFJFHSA-N 437.521 4.124 0 1 IIAF CN[C@@H](C)C(=O)N[C@H]1CSc2ccccc2N(Cc2cccc(-c3ccccc3)c2)C1=O 144261106 FPZRNPBAEPRYMG-AVRDEDQJSA-N 445.588 4.085 0 1 IIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(-c2cccnc2)nc1F 144688444 XUNTYCYZPLKVGS-DEOSSOPVSA-N 443.413 4.178 0 1 IIAF CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(Cl)ccc1OC[C@H]2CCN 200370218 ZTLKHUMRYPYMTA-ODXCJYRJSA-N 437.899 4.086 0 1 IIAF CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 473121538 PSXFNRVJRFXGLI-ODPOYXBCSA-N 446.540 4.111 0 1 IIAF Cc1c(Br)ccc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586929171 QTWJBIPKRKRCQY-UHFFFAOYSA-N 428.739 4.108 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cc4c(cc3[nH]1)OCCO4)N2 587030960 KHRZVKYWYBBBML-FSKGUYTJSA-N 428.539 4.461 0 1 IIAF COc1cc(F)ccc1-c1cccc(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1 587158413 DVGPWZNGGDZUDS-UHFFFAOYSA-N 439.512 4.219 0 1 IIAF O=C(O)c1cc(Br)cc2nc(-c3nnn(-c4ccc(F)cc4)c3C3CC3)[nH]c12 587169241 YWCWSLXSWRRKHW-UHFFFAOYSA-N 442.248 4.288 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc(-c5ccc(CC(=O)O)c(N)c5)[nH]c4c3)o2)cc1 587249830 NTMRJCCYCJMJEH-UHFFFAOYSA-N 441.447 4.165 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cccc(C(F)(F)F)c12 587558915 YEZIBBUULHEANK-UTKZUKDTSA-N 427.334 4.220 0 1 IIAF COCCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587595166 JKDVOCLFYXRKHK-DHLKQENFSA-N 436.460 4.303 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CSC(=S)N1CCCC1 587863265 FILSJUBDMTZSRW-UHFFFAOYSA-N 429.489 4.332 0 1 IIAF CCOC(=O)CCCC[C@]1(c2cccc(Cl)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962897914 NWSCESJCXYZQFM-WMZHIEFXSA-N 433.907 4.445 0 1 IIAF COc1ccccc1OC[C@]1(C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963165920 BWIWMBMDYGUSEJ-YJYMSZOUSA-N 429.822 4.261 0 1 IIAF CCOC(=O)c1ccc([C@]2(c3cccc(C4OCCO4)c3)NCCc3ccc(O)cc32)cc1 963339793 CCCGUBCRTRXZGS-HHHXNRCGSA-N 445.515 4.052 0 1 IIAF Cc1ncc(-c2ccc3c(c2)N(c2ccc4c(n2)N(C)C(=O)C4(C)C)C(=O)C3(C)C)cn1 1857646209 MXWCLVXVUNZMRJ-UHFFFAOYSA-N 427.508 4.057 0 1 IIAF CC(C)=CC[C@@]12Oc3c4c(cc(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)OC(C)(C)C=C4 14690602 DBROKYAXMOREQD-LOSJGSFVSA-N 436.460 4.190 0 1 IIAF biogenic C[C@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 14973349 DEJBDWNJCXYNAW-AWEZNQCLSA-N 437.606 4.220 0 1 IIAF in-vitro NC(=O)N1C(=O)/C(=C(\OC(=O)c2cccnc2)c2cccs2)c2cc(F)c(Cl)cc21 29476660 BCOFYFZYCYNUNE-MSUUIHNZSA-N 443.843 4.086 0 1 IIAF Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)nc1 34717796 NSSDNGCVMTYQEN-QHCPKHFHSA-N 442.899 4.496 0 1 IIAF CC[C@H](C)C(=O)OC(C)(C)[C@@H]1Oc2cc3oc(=O)ccc3cc2[C@H]1OC(=O)C=C(C)C 35457706 JEEYPDBUKJICPY-GAQQMNMRSA-N 428.481 4.472 0 1 IIAF biogenic CC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1 38334987 OXNVCIZHPJWTGC-UHFFFAOYSA-N 434.496 4.098 0 1 IIAF CC1CCN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc(F)cc2)CC1 82140839 QKVQFEVXYSQIIS-UHFFFAOYSA-N 448.498 4.496 0 1 IIAF CCCc1nc2c(NCc3cccc(Cl)c3)ncnc2n1CCCN1CCCC1=O 82181366 GSAUUCNBBPORCP-UHFFFAOYSA-N 426.952 4.057 0 1 IIAF CC(C)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 95579707 BIPXLWDKRNNXHX-QFIPXVFZSA-N 449.016 4.190 0 1 IIAF C[C@@H](CC(=O)NCCc1ccncc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12 96910688 BXZDYEMGJNREPE-IBGZPJMESA-N 438.531 4.164 0 1 IIAF Cc1ccc(-c2cc(C(F)(F)F)nn2-c2nc3ccc(S(N)(=O)=O)cc3s2)cc1 103173268 PCPPEARTCUUGNW-UHFFFAOYSA-N 438.456 4.124 0 1 IIAF CC(C)Cn1c(O)cn(Cc2ccc(-c3cccc(CN4CCC[C@@H](F)C4)n3)cc2)c1=O 169729161 QZQZYDRGFVNTJD-OAQYLSRUSA-N 438.547 4.056 0 1 IIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(Cl)cc2)cn1 221909870 TXJIZORMCOMGCK-NVGCLXPQSA-N 448.861 4.311 0 1 IIAF O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(C3CCOCC3)cc1)CC2 299862195 JIIMKETZZRFHHT-UHFFFAOYSA-N 425.960 4.403 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)nc2[nH]1 586938713 QUCJXUAFZLTVMI-CQSZACIVSA-N 443.754 4.049 0 1 IIAF CCN1C(=O)C[C@@H](c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)[C@@H]1c1ccccc1Cl 587061130 KOHLZDNPRPDFBU-MWTRTKDXSA-N 449.942 4.049 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1)c1cccc(Cl)c1 587072468 XXQOIFASBULLEE-KRWDZBQOSA-N 449.960 4.428 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2cnc(Br)cc2[nH]1 587181023 LLWZFZCVLDULPU-ZETCQYMHSA-N 446.090 4.160 0 1 IIAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(Br)cc(Cl)c2[nH]1 587193442 AMBPUZFECKOWAN-LBPRGKRZSA-N 431.762 4.496 0 1 IIAF COC(=O)Nc1ccc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cn1 587244649 HKLSDXQRPBPVAC-UHFFFAOYSA-N 431.168 4.464 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c[nH]c4c(I)cccc14)[C@@H](C2)C3=O 587429631 WAEJEYQWASDMEY-HXPMCKFVSA-N 431.229 4.270 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(I)c[nH]2)N1 587731217 HWZMWCQIKGXCCH-UOWDBTKRSA-N 435.078 4.145 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2csc(N)n2)(c2ccccc2)N1 587852058 JSLJNDGGJJNQBX-FKIZINRSSA-N 432.362 4.647 0 1 IIAF Nc1ccc(-c2cc(O)n(-c3cc(Br)cnc3Br)c2O)cc1 587939535 FYWUUGJOEIZCRF-UHFFFAOYSA-N 425.080 4.058 0 1 IIAF COc1cccc(C2=C[C@]3(N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)c3cccc(C)c3O2)c1 963528619 UTOUSBAHOZJSDO-IDISGSTGSA-N 443.499 4.294 0 1 IIAF O=C(/C=C/c1cccnc1)NCCCCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1857577354 GBQBBHVOGHMHMM-SAPNQHFASA-N 449.576 4.425 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccccc4)nn3)cc2)c1C(F)(F)F 1857633983 ZZFRIIQVUHKBMZ-UHFFFAOYSA-N 427.386 4.316 0 1 IIAF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@H](O)CC3=C[C@@H](O)[C@]12O 2356616241 SYIBODKBOJFRIS-CDNMORMUSA-N 446.672 4.469 0 1 IIAF CC(=O)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1[C@@H]1COC(C)(C)[C@@H]1OC(C)=O 2356687099 DGCFXQUMVMDPKH-MHECFPHRSA-N 436.460 4.209 0 1 IIAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@H](C(=O)Nc2ccc(F)c(Cl)c2)O3)c1 61926207 RVRBJOBPAAXEDM-HXUWFJFHSA-N 425.847 4.442 0 3 IIAF CC(C)(C)n1nnnc1[C@H](CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 72137715 BNMYTWHLDJKCOR-HFRIYAALSA-N 444.627 4.433 0 3 IIAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N(C)C 769203 XKSXMLKLKDDHKF-SJLPKXTDSA-N 437.721 4.291 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)NCC(C)(C)CO 771015 PENYSNHRGKJQCA-NOZRDPDXSA-N 446.547 4.465 0 1 IIAF CC(C)(CO)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296368 NQDRANCJYOFERL-HKUYNNGSSA-N 439.314 4.359 0 1 IIAF O=C(c1ccc(=O)[nH]c1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 13738245 VBNOAEYWCNHSPR-UHFFFAOYSA-N 431.923 4.260 0 1 IIAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1C 13740954 WWMOPKHFPOIUHU-AREMUKBSSA-N 430.456 4.131 0 1 IIAF Nc1nc(NCCCc2c(O)cc(Cl)cc2Cl)nc(NC2Cc3ccccc3C2)n1 13800856 SSIGKQGZOJLDLR-UHFFFAOYSA-N 445.354 4.090 0 1 IIAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)c1cc2ccccc2s1 27564497 XUBLOSZWDVVCTK-JSWYLFPOSA-N 430.566 4.138 0 1 IIAF COc1ccccc1C(=O)N[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O 28572785 IGORJLDJNGTHEX-NRFANRHFSA-N 437.858 4.033 0 1 IIAF CCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)O[C@@H](C4=CCOC4=O)C[C@@H]32)[C@]1(C)CO 28956217 YZMGEFFHFZJEGF-BPNPYZKISA-N 448.600 4.334 0 1 IIAF Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CCC[C@H]2OC(=O)NC2=O)cc1 29322877 VZKDIVGPYJLGNB-JOCHJYFZSA-N 432.476 4.423 0 1 IIAF COc1ccc([C@H]2CC(=O)N(c3cccc(NC(=O)C(C)=O)c3)C2)cc1OC1CCCC1 34820607 HVHGHXDQRIKNLJ-SFHVURJKSA-N 436.508 4.065 0 1 IIAF CC(C)C(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(Br)c3)cc2c1 40848040 MBRNQKHSBZQVMJ-UHFFFAOYSA-N 445.265 4.474 0 1 IIAF O[C@@H](CN1CCN(C/C=C/c2ccccc2)CC1)Cn1c2c(c3ccccc31)CCCC2 40860115 NSNPFKQEMXFKKM-DDVUFSRBSA-N 429.608 4.212 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCc2ccccc21 82218827 WNNJVCGKSDWGQU-ZIAIKDSASA-N 446.591 4.375 0 1 IIAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1Cl 88260921 ZVYNWTCATPYTNQ-UPVQGACJSA-N 447.044 4.202 0 1 IIAF CCn1c(=O)n([C@@H]2CCN(C[C@H]3CCCC34CCCCC4)C[C@H]2CO)c2ccccc21 96903541 RJHDAFYVOXAVBR-BHDDXSALSA-N 425.617 4.429 0 1 IIAF O=C1[C@@H]2[C@H](C(=O)N1c1ccncc1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 101977866 WHMRGLUJRKKEMZ-JVQMOBQVSA-N 446.932 4.033 0 1 IIAF CS(=O)(=O)Nc1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1 113655918 NBYASNLRMKAGQF-UHFFFAOYSA-N 432.549 4.378 0 1 IIAF CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)c(C)c1 169700596 OXNOCHTZUYOFDF-YADHBBJMSA-N 432.451 4.084 0 1 IIAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709524 FXBBOGLRFLDYAW-HTAPYJJXSA-N 448.523 4.007 0 1 IIAF O=S(=O)(c1ccc(F)cc1)c1cnc2cc(Cl)ccc2c1N1CCC(CO)CC1 201539710 QUIRTMXLOCEMGD-UHFFFAOYSA-N 434.920 4.069 0 1 IIAF C[C@@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@@]2(O)C1 299849961 ZPTJKUUQUDRHTL-YWVPLFRDSA-N 430.677 4.304 0 1 IIAF CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cl)cc3)c2C(N)=O)C1 299871000 XLUCEKYDLWABOF-UHFFFAOYSA-N 435.933 4.046 0 1 IIAF O=[S@@](CCCc1nc2cc3c(cc2[nH]1)OCCCO3)c1ccc(Br)cc1 586960870 QMAPIFGHNGZXBQ-SANMLTNESA-N 435.343 4.227 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)nc-2[nH]1 587017208 ICJPQFDBSDWVJF-UHFFFAOYSA-N 442.504 4.348 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2c(F)cnc(Br)c2[nH]1 587113717 SSBOARJSVQIUSH-MRXNPFEDSA-N 445.214 4.278 0 1 IIAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2ccc(I)cc2[nH]1 587116317 CQRLKOGYDSGEEU-UHFFFAOYSA-N 426.567 4.240 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1 587133738 BBICJOGYGPOIRZ-SOFGYWHQSA-N 445.413 4.459 0 1 IIAF Brc1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587186354 IQEDCQJKWXFGLK-UHFFFAOYSA-N 439.054 4.245 0 1 IIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587230554 HVSCTHQCDCUFSJ-RYUDHWBXSA-N 448.283 4.381 0 1 IIAF COC(=O)[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345461 JBMQEDNQDIBDCI-DHLKQENFSA-N 431.419 4.440 0 1 IIAF C[C@@H]1CN(C[C@@H]2CCCO2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348412 WNYBOLVZXXPACA-MILRRPLQSA-N 425.500 4.150 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cnn(C3CCN(C(=O)OC(C)C)CC3)c1)CC2=O 587475994 NYLPAPARVJNNBW-JOCHJYFZSA-N 441.528 4.430 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1ccccc1OCC)CC2=O 587482633 URPCEJKBQCDBCJ-VWLOTQADSA-N 440.492 4.126 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCCn2ccnc2)c1 587578933 SMBRZNZBAXYGSD-WIOPSUGQSA-N 428.444 4.371 0 1 IIAF O=C(O)CCC(=O)CC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601335 CVPMZNLHRIDGSY-OZXSUGGESA-N 446.455 4.463 0 1 IIAF COc1ccc(Br)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587678614 KMPNLLCLTVWZHD-VPTHRUTESA-N 430.115 4.378 0 1 IIAF COC(=O)C1=NN(c2ccc(Cl)cc2)C=C[C@]12c1c(F)cccc1C[C@H]1CCCN12 963106898 OCDZVOCWSFKQOS-JPYJTQIMSA-N 425.891 4.258 0 1 IIAF NCCNC(=O)C(CN)(Cc1ccc(F)c2ccccc12)Cc1ccc(F)c2ccccc12 1857617975 YZMDPALTPODDBB-UHFFFAOYSA-N 447.529 4.076 0 1 IIAF CCCOCCc1ccc([C@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncccn2)s1 1857761875 JAKUBFAAQVZZJD-QFIPXVFZSA-N 432.549 4.458 0 1 IIAF Cc1c(OCC(=O)NCC2CCC(C(=O)O)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 2114411 GSYNRNQTBJWZIV-UHFFFAOYSA-N 449.503 4.154 0 3 IIAF biogenic C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCN(Cc3ccccc3)C2=O)cc1 12355197 BYBNOEUBQBNKNC-QGZVFWFLSA-N 429.524 4.472 0 1 IIAF CC1=C(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)Cc2ccccc21 13589844 VXQQAKSHJUJWQQ-DEOSSOPVSA-N 440.499 4.081 0 1 IIAF O=C1OCCN1CCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26378148 QXTIGKAEHWCSKP-LADGPHEKSA-N 441.522 4.001 0 1 IIAF O=c1[nH]c2c(c(=O)[nH]1)[C@@H](c1ccccc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 40953099 SCDFPLSRRWVXQF-IBGZPJMESA-N 433.471 4.153 0 1 IIAF CN1CCN(CC(=O)Nc2ccc(-c3csc(-c4nc5ccccc5[nH]4)c3)cc2)CC1 45194193 PEJLPMNKKABXKV-UHFFFAOYSA-N 431.565 4.144 0 1 IIAF CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)Cc1cc(OC)c(OC)c(OC)c1 45257216 OYWUFKCSJLPWHT-UHFFFAOYSA-N 431.872 4.449 0 1 IIAF Cc1c2c(cn1Cc1ccccc1)CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2 95576318 YFDSVWZVDRAUKO-UHFFFAOYSA-N 430.529 4.132 0 1 IIAF O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc(Cl)c3)C2=O)cc1 101520988 INVLDSPBXHKBRN-PCCBWWKXSA-N 448.862 4.089 0 1 IIAF Cc1nn(C)cc1-c1nc2c(Oc3ccc(C(=O)NC4CCC4)cc3)c(Cl)cnc2[nH]1 103275415 WHIMJTFHOFINSI-UHFFFAOYSA-N 436.903 4.395 0 1 IIAF CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(OC(F)(F)F)cc2)C2=C(O)CCCC2=N1 103887242 GISMYJHTSWHDQW-LJQANCHMSA-N 436.430 4.252 0 1 IIAF COc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc[n+](Cc4ccc(F)cc4)cc3)c2c1 473150835 MUDAHBDFKMPCDS-RUDMXATFSA-O 430.503 4.024 0 1 IIAF O=C(O)c1cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1F 586962518 XKFFIPKWMKUMFR-GBLZOACLSA-N 443.500 4.095 0 1 IIAF CCOc1ccccc1[C@](N)(c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)C(F)(F)F 587091965 JZXXEITWRMQREE-SFHVURJKSA-N 427.810 4.166 0 1 IIAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(Br)cc2[nH]1 587182511 QAOYRYCQHHYJTB-MRVPVSSYSA-N 431.075 4.044 0 1 IIAF COC(=O)C(=O)c1c(-c2ccccc2Cl)[nH]c2c1c(Br)cc1n[nH]cc12 587621703 HLOMXYMEWYFZGQ-UHFFFAOYSA-N 432.661 4.483 0 1 IIAF Cc1ccccc1[C@@]1(CN2CCOCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587769869 BPEGAJAKOBNLMG-KSFYIVLOSA-N 433.365 4.007 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=S)Nc1cc(OC)c(OC)c(OC)c1 587873323 YZECEDOQCWNMJM-UHFFFAOYSA-N 431.489 4.359 0 1 IIAF CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1 621431573 PGJVJMYAHWTULI-UHFFFAOYSA-N 425.464 4.477 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccccc2)(c2ccc3nc[nH]c3c2)N1 962979509 SOTILYLGGYXHMP-XXBNENTESA-N 439.849 4.385 0 1 IIAF Cc1ccc([C@@]2(c3ccc(CN4CCOCC4)cc3)NCCc3c(C)ccnc32)c(C)c1 963072575 SZUAWRBIRXXVND-MUUNZHRXSA-N 427.592 4.277 0 1 IIAF CCOC(=O)CCC[C@@]1(c2cccc(F)c2F)N[C@H](C)Cc2c(OC)ccc(OC)c21 963614234 WYOSTNAIXJVPPB-MYYSRTQBSA-N 433.495 4.493 0 1 IIAF CN1CCc2cn(C)nc2[C@]12CCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 963953564 BDEZKOKFKICWCE-HHHXNRCGSA-N 442.563 4.148 0 1 IIAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc(OC)c(OC)c2)C(=O)OC)cc1 1772654604 YWBGMIXBOJPUBX-MZNJEOGPSA-N 443.540 4.092 0 1 IIAF COc1cc(CNC(=O)/C=C/c2ccc(O)cc2)ccc1OCc1nc(C)c(C)nc1C 1857552847 JTJMXIQIKHGKED-XYOKQWHBSA-N 433.508 4.025 0 1 IIAF O=C(c1nn(Cc2ccccc2)c2c1C[C@H](NCc1ccc(F)cc1)CC2)N1CCCCC1 1857574015 LCDYHWCYRPGIBD-HSZRJFAPSA-N 446.570 4.344 0 1 IIAF CC(=O)OCC=C(CO)CCC=C(C)CCC=C(CCC=C(C)COC(C)=O)C(=O)O 2356844921 NZRRLYKFMWMXLX-UHFFFAOYSA-N 436.545 4.276 0 1 IIAF COc1ccc(Br)cc1-c1onc(C(C)(C)C)c1C(=O)NCC(C)(C)CO 775867 RXRHPYIXNZSCNB-UHFFFAOYSA-N 439.350 4.159 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](CO)[C@H](C)CC)c1 4208373 SEZZHHVZGNEHIV-XWZAUIMXSA-N 444.959 4.354 0 1 IIAF O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc3c(=O)c(F)coc3c2)CC1 26752848 YITLARJHFARLBX-UHFFFAOYSA-N 427.447 4.435 0 1 IIAF Cc1ccc(Sc2c3n(c4nccc(S(C)(=O)=O)c24)CCC[C@H]3CC(=O)O)cc1 38560349 OOPPXCLFSYMOMD-AWEZNQCLSA-N 430.551 4.252 0 1 IIAF CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@H]1CCc2c(O)cccc2C1 45368361 MDTYNDPHGHTQTJ-QHCPKHFHSA-N 444.623 4.332 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(F)cc1 82213136 HMOHMXJHOHCPCE-KLKNJWSISA-N 430.564 4.017 0 1 IIAF COc1ccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 100109533 NWZLXEWCCWAORW-BSRHZMJTSA-N 443.503 4.063 0 1 IIAF COc1ccc(-n2c(-c3ccc(Cl)cc3)nn(C(=O)NC3CCCCC3)c2=O)cc1 103262284 ZJEQGJQQTHSFFZ-UHFFFAOYSA-N 426.904 4.253 0 1 IIAF O=C(O)COCC1(c2ccccc2)CCN(C(=O)OC2C3CC4CC(C3)CC2C4)CC1 147439639 ZQJIBAWEZNKRIL-UHFFFAOYSA-N 427.541 4.083 0 1 IIAF CCOC(=O)[C@@H]1[C@@H](c2cccc(F)c2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169328744 HCZOZPSZXOFSFO-SGIRGMQISA-N 432.451 4.346 0 1 IIAF O=C(N[C@H]1C[C@@H]2CC[C@H]1C2)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704129 INXXEGXCIVUCST-UGCQDJOBSA-N 437.494 4.267 0 1 IIAF O=C(NCCc1ccccc1)[C@@H]1CC[C@]23CCN(CC4CC4)C[C@@]2(Cc2ccc(O)cc23)C1 169727647 GZXQLSMWBRUUDH-SUHSUELASA-N 444.619 4.447 0 1 IIAF c1ccc(C[C@H]2CN(c3ccc4ccccc4c3)CCN2CCNC[C@H]2CCCO2)cc1 195301254 GYFLNABJMIMHIB-WUFINQPMSA-N 429.608 4.342 0 1 IIAF C[C@@H]1[C@H](NC(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@H]1C2(C)C 299874765 BXJMYJVEUNSSQN-ZHODDXKCSA-N 429.568 4.416 0 1 IIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1 299887800 ZLVPPIBSEIIYMV-FMNCTDSISA-N 436.600 4.034 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2c1 586879339 LMOTVQULORPGTO-JLHYYAGUSA-N 449.488 4.137 0 1 IIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)C[C@H]2CCCC[C@H]21 586957689 DIBODENIYOMWIV-WQVCFCJDSA-N 434.924 4.445 0 1 IIAF c1cc(Nc2nc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)cs2)c2cccnc2c1 587016594 CNFTVSSGCLDMLE-UHFFFAOYSA-N 442.548 4.810 0 1 IIAF O=C(O)CCN1N=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587334412 FBPGOCNUNFJSQB-NOZRDPDXSA-N 446.434 4.066 0 1 IIAF CCOC(=O)/C=C\c1cc([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cn1C 587392209 XFWRTQCWZXWYNZ-SGAGCNABSA-N 430.504 4.401 0 1 IIAF COc1cccc([C@]2([C@@H](C)CN(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587573971 VKUBGSTZZMJSQA-VPWGAPMNSA-N 433.504 4.456 0 1 IIAF C[C@@]1(c2ccccc2NC(=O)CCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577024 IZAWUVSWQXKYAQ-RDGATRHJSA-N 447.443 4.073 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582768 QVWGDRPEFNWHJI-AVRDEDQJSA-N 436.464 4.223 0 1 IIAF O=Cc1cccc([C@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587608753 LVTVBMRETRIDNU-OZXSUGGESA-N 430.456 4.488 0 1 IIAF O=C(O)/C=C/C1=COc2ccccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587613914 ZMEHGJBNPSYWSV-BQQFXCQDSA-N 428.396 4.166 0 1 IIAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587723902 YRDVMSRCKOGXSF-CHNJTXBTSA-N 436.268 4.066 0 1 IIAF CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccccc1 587771463 SVVHEWZXMAQHTO-LAJNKCICSA-N 444.304 4.182 0 1 IIAF CCOC(=O)C[C@]1(COc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587792048 KXJOHOKWYWMAOV-LHSJRXKWSA-N 436.321 4.350 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(-c3ccccc3)cc2)(C(O)O)N1 587829029 VMAHFQITOCCMKO-PSLXWICFSA-N 442.328 4.344 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(/C=C\C(=O)O)=COc1ccccc12 587842979 RIEZQDBDNCQOSR-AAJWQBEPSA-N 430.273 4.283 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1nn(C)cc1Br 587855939 LDDCFAJNPVPGMG-UHFFFAOYSA-N 444.116 4.440 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@@](c3ccccc3)(c3ccc(C4OCCO4)s3)c3cccc1c32 963026730 KBHMMFLVNFNUIV-PUAOIOHZSA-N 432.545 4.139 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 1857574384 WCOULMXGZBFAGC-JQVVWYNYSA-N 444.399 4.135 0 1 IIAF CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccccc2F)cc1 1857744499 WBOVYODVUGXOJE-UHFFFAOYSA-N 437.496 4.156 0 1 IIAF O=C(Nc1cccc(OC(F)(F)F)c1)[C@H]1Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1 61895859 MPWVSHJQQOVLBS-LJQANCHMSA-N 444.365 4.318 0 3 IIAF C[C@@]1(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1 61926174 DOPJNLKDVZDZRF-QFIPXVFZSA-N 441.409 4.199 0 3 IIAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4055666 SEFJIZVPJGMXIP-ADYITMSISA-N 442.943 4.250 0 1 IIAF CCOc1ccc(NC(=O)[C@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)cc1 8605129 WHIMIQOWYXTIGE-KRWDZBQOSA-N 430.508 4.309 0 1 IIAF COC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)c(Cl)c1 35002818 ZYXBERMKRGKDRH-UHFFFAOYSA-N 430.917 4.055 0 1 IIAF COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCCC3)c2cc1OC 40395308 URRORBHEQPOYJW-UHFFFAOYSA-N 439.604 4.456 0 1 IIAF NC[C@H](NC(=O)c1cc(-c2cn[nH]c2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40897102 PUBMTSUNTTWJEJ-IBGZPJMESA-N 428.521 4.111 0 1 IIAF CCOC(=O)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1C(=O)OCC)OCO3 45366657 ZVQIIRNIRZWDIE-UHFFFAOYSA-N 436.416 4.318 0 1 IIAF CN(C)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2cc(O)ccc2Cl)=C3)cc1 53274904 YSGJXGXSPDJEFP-UHFFFAOYSA-N 448.914 4.111 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@H](CO)CN2 69482024 UEWQNGMVYNREBE-KBSWHZDDSA-N 429.645 4.259 0 1 IIAF biogenic,in-vitro Cc1cc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)no1 72185248 CVMFJMKDKKBSEC-OAQYLSRUSA-N 444.457 4.381 0 1 IIAF CCCCN(Cc1ccc2c(c1)CC(C)(C)O2)S(=O)(=O)c1ccc(OC)c(OC)c1 73167785 FYOFKDQRUFHOHF-UHFFFAOYSA-N 433.570 4.408 0 1 IIAF O=Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(I)n1 73221315 PVBPWUVLGXTGGD-UHFFFAOYSA-N 438.048 4.263 0 1 IIAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)NCc3ccco3)co2)cc1 82073691 GFPMHDMHJVGDQP-UHFFFAOYSA-N 439.512 4.282 0 1 IIAF Cc1cccc(-c2nc(N3CCC(C)CC3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1 82145961 FJLJEOKHXXCMCG-UHFFFAOYSA-N 444.535 4.347 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccn[nH]2)c(F)c1 95581286 HHBDTUFORDOGII-UHFFFAOYSA-N 434.449 4.405 0 1 IIAF COc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccccc3OC)cc2)c1 100105939 ODTAJRYFFBNETE-YXFZHOHLSA-N 429.520 4.343 0 1 IIAF O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1 114612153 GCJWCPYQXHZURA-UHFFFAOYSA-N 433.936 4.028 0 1 IIAF Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(=O)O 117015920 SUKKOSYULACECC-UHFFFAOYSA-N 440.421 4.252 0 1 IIAF O=S(=O)(Nc1cc(OC(F)(F)F)cc2cccnc12)c1ccc(C(F)(F)F)nc1 141817789 LFURKZQZDVBNAI-UHFFFAOYSA-N 437.321 4.348 0 1 IIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCc1cccnc1)CC2 144040386 QFKLZZCRGSNIAA-UHFFFAOYSA-N 448.494 4.041 0 1 IIAF COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2cccc(F)c21 169323158 MZHJYZILFRCKIO-UHFFFAOYSA-N 427.495 4.044 0 1 IIAF CC(C)N(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2s1 201727790 XPICPMLLPSXQEL-LJQANCHMSA-N 441.578 4.484 0 1 IIAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc([C@H]3CCN[C@H](C)C3)n2)on1 202670348 FGFQOYGAJFIYLV-ZBFHGGJFSA-N 436.564 4.400 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(C(C)=O)cc1 261121873 JPEGUJSNVBQAAQ-FQEVSTJZSA-N 436.439 4.045 0 1 IIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(Cl)ncc2[nH]1 587141318 OZUKVKBNTDWJCV-AWEZNQCLSA-N 431.320 4.470 0 1 IIAF CC[C@@H](c1nc2c(Cl)c(Cl)cnc2[nH]1)n1cc(I)c(C)n1 587186203 UPCOSPRDUHOIIV-VIFPVBQESA-N 436.084 4.374 0 1 IIAF Cc1cc(Br)c2[nH]c([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)nc2c1 587202470 IOEXAHLEHWURFV-OAHLLOKOSA-N 432.274 4.076 0 1 IIAF CCOC(=O)/C(=C\N(C)C)[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331183 ANAGPVYQHFRQLR-XDQUZPPFSA-N 427.472 4.048 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(Br)c(C)nn1[C@@H]1CCCCO1)[C@@H](C2)C3=O 587412262 IEGKKXNEEHVLEA-ZQGRQUNCSA-N 433.302 4.150 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609101 UTOBZXLGPBESOU-NFBKMPQASA-N 439.489 4.031 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(Br)ccc12 587678011 BHRYIPSBUJUADU-WNWIJWBNSA-N 440.110 4.081 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3ncc(Br)nc23)N1 587687164 XSMZXGXLMIGWQQ-UOWDBTKRSA-N 440.114 4.246 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CCCC(=O)CNC(=O)OC(C)(C)C)N1 587754540 KLIXHBFUHILVPA-SGTLLEGYSA-N 443.357 4.428 0 1 IIAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O[C@H](C)C(=O)O 587797883 YIONIQJPPKIWQK-QQKBFRNYSA-N 438.293 4.072 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)[C@H]2C(=O)C1CC1 587824841 ZDESDWPWUKRKHU-MIGBAOFZSA-N 428.301 4.158 0 1 IIAF COc1cc2c(cc1OC)[C@](c1ccccc1CN1CCOCC1)(C1CC1)N(C)[C@H](C)C2 962621006 AVZQNSMQDKXZDH-XHCCPWGMSA-N 436.596 4.066 0 1 IIAF Cn1cc([C@]2(C(F)(F)Cl)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc21 963227770 GVQDIXOGYLTLNV-SIKLNZKXSA-N 441.865 4.401 0 1 IIAF Cc1c(O)ccc2c1[C@@](c1ccc(CN3CCCCC3)cc1)(C1CCC1)N[C@H](C(=O)O)C2 963556333 WRMCZIWFOZMXLX-HOFKKMOUSA-N 434.580 4.329 0 1 IIAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(CO)[C@@H]3CC[C@@]21C 2356422912 XPIRDPBGJFQGRI-XWLASXOESA-N 432.645 4.223 0 1 IIAF COc1cc(NC(=O)N[C@H]2CCCCN(Cc3cccc(Cl)c3)C2=O)cc(OC)c1 199358010 HHLGSAYXYZRRDX-FQEVSTJZSA-N 431.920 4.060 0 3 IIAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(Cl)cc2)[C@H]1Oc1ccc(C(=O)O)cc1 27208888 LPRDUAYOVHZWOT-FQEVSTJZSA-N 430.888 4.302 0 1 IIAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC(C)C)[C@@H]1C1=CC=CN(C(=O)OC(C)(C)C)C1 27717057 KXPSHTDDZRHDJT-WENBPLFZSA-N 432.517 4.410 0 1 IIAF CCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1C 34047192 MBSHGFWRDZJDMZ-UHFFFAOYSA-N 432.208 4.303 0 1 IIAF CC(=O)NCc1cncc(Cl)c1COc1cccc2c(-c3ccnn3C)cc(C)nc12 43059384 XBFQLOVDDVFHSX-UHFFFAOYSA-N 435.915 4.207 0 1 IIAF COc1ccc(C(=O)Nc2cc(Br)c3c(c2)CNCC3)cc1Br 45195492 JBLNQUJEZIUFNI-UHFFFAOYSA-N 440.135 4.118 0 1 IIAF COC(=O)[C@@H](NC(=O)c1cc(CSc2nc3ccccc3s2)on1)c1ccccc1 45318665 GLEHKFBMQZCQEX-SFHVURJKSA-N 439.518 4.221 0 1 IIAF CN1CCC(NCc2cccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)c2)CC1 45334930 SISFAEMTKGVYHB-UHFFFAOYSA-N 449.620 4.016 0 1 IIAF O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)c1cccc(OC(F)(F)F)c1 45496572 GSVATPDMIFPBQG-UHFFFAOYSA-N 430.342 4.194 0 1 IIAF O=C(O)CO[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 49110630 WUYZDFKSZDFMGV-QLJPJBMISA-N 425.293 4.033 0 1 IIAF O=C(Nn1c(-c2ccccc2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1ccccc1 49113817 ZEKIMOKEQFCFPW-UHFFFAOYSA-N 441.878 4.491 0 1 IIAF O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4cccnc4)n3c2)c1)c1ccccc1 71317591 APNFFCOFVPVTKX-UHFFFAOYSA-N 427.489 4.259 0 1 IIAF CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3)nc2)cc1)C(=O)O 72124936 CNDXJDDRIDMLSB-OAQYLSRUSA-N 432.480 4.232 0 1 IIAF O=C(OCCCCn1c(C2CC2)nc2c(NCc3ccccc3)ncnc21)C(F)(F)F 82178712 ZIYGPHYEZIJNLR-UHFFFAOYSA-N 433.434 4.202 0 1 IIAF CC(=O)NCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCc3cccc(F)c3)ncnc21 82184615 UILNXXLJAQOIMU-QGZVFWFLSA-N 446.530 4.060 0 1 IIAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95875673 UBLQUSVAZIDIFU-JIMJEQGWSA-N 442.563 4.205 0 1 IIAF Cc1cccc(C)c1-c1cc2c(NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c(C(N)=O)cnn2c1 146102828 XRZSHTUHZLRMQG-WJSZSVKJSA-N 430.552 4.069 0 1 IIAF NCCOc1c(-c2ccc(N3CCCC3)c(Br)c2)[nH]c(=O)c2cc(F)ccc12 149393022 AUSDJKWCUGOMRT-UHFFFAOYSA-N 446.320 4.034 0 1 IIAF Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 200363461 XSWKETNSQYYYLF-SFHVURJKSA-N 427.353 4.402 0 1 IIAF COc1cc(OCc2ccnc(C3CC3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 205743728 CDLOSHLDDSCHKX-UHFFFAOYSA-N 449.492 4.468 0 1 IIAF CS/C=C/C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 238738813 GPUNHOUDJMZJFI-LLZSMSLNSA-N 444.505 4.303 0 1 IIAF C[C@@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 257765573 ZHFCFFSSVSIEIR-KHHOIADVSA-N 431.661 4.338 0 1 IIAF endogenous,in-man Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCC(O)CC4)CC3)cc12 261140356 MYJKENZQYMVSSC-IYARVYRRSA-N 444.645 4.409 0 1 IIAF COCCNC(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccccc1F 299887730 ZHTHGPQJZQSHFU-CAQIIQHBSA-N 426.536 4.142 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2c1 586916970 BEYILPXVDMZQHK-UHFFFAOYSA-N 447.472 4.146 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(Cl)cnc3[nH]2)c1 586928660 HJFKVCFOHUTYCF-UHFFFAOYSA-N 447.992 4.299 0 1 IIAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587140213 IYWTVFMFEPZVME-UHFFFAOYSA-N 431.876 4.316 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2ncc(C(F)(F)F)cc2[nH]1 587181580 VWZHKVIJDOPTFY-ZETCQYMHSA-N 435.191 4.416 0 1 IIAF CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C2=O 587349527 GFTAQYATTAQHIM-FUJBWUKOSA-N 438.451 4.109 0 1 IIAF COc1ccc2c(c1)O[C@H](c1ccccc1)C(=O)[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587455303 LWONBOMXQFYKAB-OXTYCOSGSA-N 428.440 4.050 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(CC)c2ccc(Br)cc21 587459514 XRGSWHYLHRBMIG-NRFANRHFSA-N 430.298 4.334 0 1 IIAF COC(=O)C(=O)c1c(-c2ccc(Cl)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587621354 BOBISMJNWVQZPS-UHFFFAOYSA-N 432.661 4.483 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Br)cc(C(=O)O)n2C)N1 587681273 RWCPGTRGYJKHSL-WJWGPLDTSA-N 446.114 4.011 0 1 IIAF CC(=O)OC[C@@]1(c2ccc(F)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587724024 DJEUSHWEXPHBRK-OVWNDWIMSA-N 428.248 4.207 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(=O)c3ccnn3C)cc2)N1 587758278 IIPCEMUDEHTETP-YUNKPMOVSA-N 444.304 4.165 0 1 IIAF CCOC(=O)C1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2O1 587838157 AWAUENUEFAWRKK-GTJPDFRWSA-N 432.289 4.205 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CCc2nnc(CC)n2C1 587860302 SUURAHFFDVLOHG-GFCCVEGCSA-N 434.327 4.312 0 1 IIAF CO[C@H](CO)Cc1csc(Nc2cc(-c3ccccc3C)c(C)cc2OCCN)n1 653885973 PRSNSCPQMXHRHV-SFHVURJKSA-N 427.570 4.058 0 1 IIAF Cn1ccnc1[C@]1(c2ccc(Cl)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962662664 IVHLLYJGXPKXSD-RPBOFIJWSA-N 446.938 4.012 0 1 IIAF Cc1nc(C(F)(F)F)ncc1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963188218 VYFNXKFJUALFAU-QWHCGFSZSA-N 439.743 4.164 0 1 IIAF Cc1cc2c(cc1O)[C@@H](c1csc(-c3ccccc3Br)n1)N[C@H](C(=O)O)C2 963524233 KIDRKDWZDMXZRH-YJBOKZPZSA-N 445.338 4.275 0 1 IIAF CN1C[C@@H](c2ccc(Cl)cc2)[C@]2(C(=O)Oc3ccccc32)[C@@]12C(=O)Nc1ccccc12 1772573571 ADNJQISDGAJPTM-QTLGCAHFSA-N 430.891 4.074 0 1 IIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@H](CC(=O)NC2CCCCC2)C1 61921535 FSGLMVJKAMCCGL-NRFANRHFSA-N 439.600 4.017 0 3 IIAF Cc1cc2nc3n(c2cc1C)C[C@@H]1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N(C)[C@@H]31 169355921 PWYLNNPAXMUKHR-ORYQWCPZSA-N 442.485 4.363 0 3 IIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1scnc1C(=O)O 1537669 KKXPMQKTRAQGAW-UHFFFAOYSA-N 434.525 4.495 0 1 IIAF COc1cccc(N2C(=O)C[C@H](n3nc(Nc4cccc(C)c4)sc3=S)C2=O)c1 3330607 MOHDTOSGEKDTHE-INIZCTEOSA-N 426.523 4.239 0 1 IIAF CCCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746878 DIUDAQSROUSOQQ-NKKJXINNSA-N 441.524 4.082 0 1 IIAF CC[C@@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)NCc1ccc(OC)c(OC)c1 25430187 WCCRRCRRUOOQPL-QUCCMNQESA-N 442.531 4.038 0 1 IIAF biogenic COc1ccc(CCCCOC(=O)[C@H]2CCCCN2C(=O)C(=O)C2CCCCC2)cc1 27557940 JEIJIIJQXIVPHV-JOCHJYFZSA-N 429.557 4.092 0 1 IIAF COC(=O)C(C)(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OC 29566465 XGLZEYNIINWSBM-UHFFFAOYSA-N 437.492 4.166 0 1 IIAF CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccccc4)s3)c2)CC1 40566930 RYEPBHDKDSDCQV-UHFFFAOYSA-N 438.578 4.342 0 1 IIAF O=C(O)COc1ccc(Nc2ccc(CCNC[C@@H](O)c3cccc(Cl)c3)cc2)cc1 42965077 MMVLFLMDZXLYHZ-HSZRJFAPSA-N 440.927 4.413 0 1 IIAF O=C(Nc1ccc(I)cc1)C(Cl)(C(F)(F)F)C(F)(F)F 68574196 SWXUIABDHKKJRZ-UHFFFAOYSA-N 431.501 4.332 0 1 IIAF biogenic COc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccc(C(F)(F)F)cc4)nn3)c2c1 71295269 LBDQEXQDXRMJOX-UHFFFAOYSA-N 441.413 4.081 0 1 IIAF CC[C@H](C)NC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccccc1 82133394 WVESJJWJXNJHLW-SFHVURJKSA-N 448.567 4.368 0 1 IIAF CC(C)c1ccc(NC(=O)c2cccnc2C2CC2)c(N2CCN(c3cnccn3)CC2)c1 84614897 YJIJLPSYKAQTIP-UHFFFAOYSA-N 442.567 4.451 0 1 IIAF CC[C@@]1(O)C[C@@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C 100043955 GLPCNINCUZWELB-KSNOWIBYSA-N 429.626 4.344 0 1 IIAF C[C@@H](CO)CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 118924658 NHNHDZACHWAKJW-IWZMRLNOSA-N 436.677 4.383 0 1 IIAF CC(C)C(=O)N(C)c1cc(C(=O)N[C@@H](C)c2cnccn2)cc(-c2ccc(Cl)cn2)c1 144228607 OGYYCVLADLVHJH-HNNXBMFYSA-N 437.931 4.302 0 1 IIAF O=c1n(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)cc(O)n1CC1CC1 169729167 UWBLWCSQFXUNNC-UHFFFAOYSA-N 436.531 4.001 0 1 IIAF CC[C@]1(C)C[C@@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586890272 NZLBCTPTWGXSGI-OYLFLEFRSA-N 442.502 4.389 0 1 IIAF COC(=O)c1cc2[nH]c(-c3csc(Nc4cccc5ncccc45)n3)nc2cc1OC 587016391 APMTWUFSTMIQQO-UHFFFAOYSA-N 431.477 4.773 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cccc(C(=O)O)c3[nH]2)c1 587050759 QMNFPOOWJYTSSV-KTKRTIGZSA-N 426.860 4.305 0 1 IIAF Cn1nc(-c2nc3cc(CCO)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130139 FOFRYPKQXFLMQS-UHFFFAOYSA-N 435.434 4.315 0 1 IIAF N[C@H](Cc1ccc(I)cc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 587184306 QPDYACVSQQXWHM-SNVBAGLBSA-N 433.080 4.112 0 1 IIAF Cc1nn(C)c(C)c1[C@]1(/C=C\N(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338541 CSZDAAOZQULZRI-VPHVAALZSA-N 435.499 4.211 0 1 IIAF CCCC(=O)N(c1nc(C)c([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1)C1CC1 587451378 NXTWKABYHAFVPJ-WAIKUNEKSA-N 426.538 4.418 0 1 IIAF Cc1cccc([C@]2(C(=O)c3ccc4ncnn4c3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587525802 OGKFZUMAVRTDGA-SANMLTNESA-N 438.487 4.055 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(C)c3O)c(=O)c3ccccc23)c(O)c1 587666103 AEDZTNNSVGQXCV-UHFFFAOYSA-N 443.503 4.318 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(c2ccc(Br)cc2)N1 587679509 MHKOWFNAWODHIM-BMLIUANNSA-N 429.127 4.121 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccncc2)N1 587702414 DUDCDPFZFGIJJN-BTDLBPIBSA-N 431.227 4.283 0 1 IIAF COC(=O)c1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n2c(C=O)cccc12 587770387 QBUKSTHDIKXCIG-PRWKNARSSA-N 445.288 4.064 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587810691 UEHULZLFXDYVFH-BYVOGVQKSA-N 436.321 4.184 0 1 IIAF COc1cccc(C(=O)c2ccc(-c3nc4cc(C5=C(C)CC(=O)NN5)ccc4[nH]3)cc2)c1 587930001 FDIPJWNDCYEWTH-UHFFFAOYSA-N 438.487 4.225 0 1 IIAF CCOC(=O)C[C@@]1(c2cccc(OC)c2)c2cccc(F)c2CCN1[C@H]1CCSC1 962723243 ZZSAHBZCYOBNOV-MHECFPHRSA-N 429.557 4.395 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cccnc2Br)N1 963191056 XLSDBLUUMHINGW-GXFFZTMASA-N 435.627 4.205 0 1 IIAF CCC[C@@]1(CC2OCCO2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963842252 WKDAVHGSOWYLBO-HOYKHHGWSA-N 433.545 4.390 0 1 IIAF Cc1cc(C(=O)Nc2cccc([C@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)ncn1 1772632443 MWAUBZLTQWAHHT-IBGZPJMESA-N 449.599 4.259 0 1 IIAF CC(C)(C)c1ccc(COc2ccc(-c3ncc(C(=O)O)c(O)n3)cc2-n2ccnn2)cc1 1857567541 CZZYLLPCDFHKCS-UHFFFAOYSA-N 445.479 4.005 0 1 IIAF COc1ccc(Cl)cc1N1CCN(CCCCc2nc(O)c3sccc3n2)CC1 1857578299 KLCMFCQMTRDNFR-UHFFFAOYSA-N 432.977 4.204 0 1 IIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@H](CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@@H]3C[C@H]3O[C@H]1[C@@H](O)[C@]32CO 2356453598 DBRQHSVUABSBPC-IIMPDKFTSA-N 444.656 4.319 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@@]12CC[C@@H](C)CN2 2356619726 RQPAECNWOARMKD-XEDXGTQHSA-N 429.645 4.258 0 1 IIAF CC(C)(O)CC[C@H]1C(=O)c2c(O)cc3c(c2O[C@H]1c1ccc(O)cc1O)C=CC(C)(C)O3 2356759057 FXDRUEMCGJCRDH-AOMKIAJQSA-N 440.492 4.471 0 1 IIAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NCc1ccccc1 2356874414 YVZRZFNJUXVJCO-ZGFBMJKBSA-N 446.503 4.352 0 1 IIAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)N[C@H]1CCCC[C@H]1O 773895 CWWVJKNCCIYFEL-VQTJNVASSA-N 436.508 4.449 0 1 IIAF COc1ccc(-c2noc(-c3ccsc3)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 774126 KHKVADOBQGJTST-LJQANCHMSA-N 434.517 4.412 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@@H](C)CN(C)C 4151893 ZVIAFKKIJDSLDZ-WYRQLCSISA-N 437.584 4.367 0 1 IIAF Cc1ccccc1-c1nc(CCC(C)C)c2n1CCN(C(=O)c1cc3ncccn3n1)C2 14540715 OPVNWNZYNAKWRD-UHFFFAOYSA-N 428.540 4.146 0 1 IIAF CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4O)c(=O)c3c1O)C[C@H](O)C(C)(C)O2 14618661 VQBGDCHSWUNTQC-IBGZPJMESA-N 438.476 4.160 0 1 IIAF biogenic O=C(NCC(=O)N(CCOc1ccccc1)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1 28123992 MBFRTDULRWUYGX-UHFFFAOYSA-N 439.943 4.401 0 1 IIAF CN(CCC(=O)N1CCN(c2ccncc2)CC1)CCC1c2ccccc2-c2ccccc21 42890911 FEIAOTVBKNOXEF-UHFFFAOYSA-N 440.591 4.255 0 1 IIAF CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NCC3 45354509 LMUXZZKASYSVCQ-HXUWFJFHSA-N 435.543 4.241 0 1 IIAF O=C1O[C@](CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(F)cc1 45497678 XWZKCHULRCHLKY-IUVLWKGXSA-N 446.474 4.262 0 1 IIAF CCCCNC(=O)c1cnc(NCCc2ccc(OCC)c(OC)c2)nc1-c1ccco1 82142042 XPPRAENOWIKQFS-UHFFFAOYSA-N 438.528 4.328 0 1 IIAF COc1ccc(N(C)C(=O)Cn2c(=O)n3c4c(cc(-c5ccccc5)cc42)CCC3)cc1 95586666 NTDQMQKSBPSVPG-UHFFFAOYSA-N 427.504 4.088 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OC(F)(F)F)c31)[C@H]1CC[C@H](C2)N1 100633146 KGVYAYXGQMFKGZ-MLGOLLRUSA-N 436.455 4.259 0 1 IIAF CCN(CC)CCCNC(=O)c1ccc(Nc2nccc(Nc3cc(C4CC4)n[nH]3)n2)cc1 141763256 BAYPKGWNTGQFKU-UHFFFAOYSA-N 448.575 4.026 0 1 IIAF COc1cc(-c2cnn(CCCC(=O)O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144900036 GBCGIDPENFRXEC-OAQYLSRUSA-N 432.398 4.202 0 1 IIAF CC(C)CCC[C@H](OC(=O)c1ccccc1)[C@H]1C(=O)CO[C@H]1COC(=O)c1ccccc1 238741219 HRJWHNUFVIACBL-KMDXXIMOSA-N 438.520 4.479 0 1 IIAF COc1ccc(-n2cc(COc3c(/C=C\C(=O)O)ccc(OC)c3CC=C(C)C)nn2)cc1 299829224 QYQWZCANGGZYLN-AUWJEWJLSA-N 449.507 4.470 0 1 IIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=COCCC2)nc1F 299857446 CXEKKMGVKYONSU-DEOSSOPVSA-N 448.429 4.267 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3nc(-c4ccsc4)oc3C)[nH]c2c1 587027595 WCBDCQIOQDHLFQ-UHFFFAOYSA-N 430.555 4.209 0 1 IIAF COC(=O)c1cc2nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c2c(F)c1Nc1ccccc1 587094936 WQRKCODOFMKGPQ-JTQLQIEISA-N 438.381 4.362 0 1 IIAF CC(=O)[C@@H](CN1C(=O)c2ccccc2C1=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587104002 DIRFNAKITDKSGV-JOCHJYFZSA-N 446.462 4.415 0 1 IIAF Fc1c(F)c(F)c(/C=C/c2nc3cc(I)cnc3[nH]2)c(F)c1F 587135134 TXZFQOOTVYLHLD-OWOJBTEDSA-N 437.109 4.428 0 1 IIAF CN1CCN(c2ccc3nc([C@@H](c4ccccc4)N(C)C(=O)OC(C)(C)C)[nH]c3c2)CC1 587191669 XBBMAPSRKUCFGO-JOCHJYFZSA-N 435.572 4.271 0 1 IIAF Nc1cc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)ccc1CC(=O)O 587250670 VYHBEUBTVILJCW-UHFFFAOYSA-N 430.180 4.100 0 1 IIAF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333221 BOXGNXMDTNRRSB-YQKOZLRVSA-N 425.456 4.412 0 1 IIAF C[C@@]1(c2cn(Cc3ccccc3)nn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342530 OAOKAOLBKJUEQG-NOZRDPDXSA-N 429.451 4.445 0 1 IIAF O=C1C[C@H]2[C@H](C[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)O1 587536502 UWAOUHCDTHVTCF-LPXUDWAYSA-N 446.499 4.076 0 1 IIAF COc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F 587554412 DEGCICYZSJDGCP-XUZZJYLKSA-N 438.407 4.262 0 1 IIAF O=C(O)[C@@H](c1ccccc1)N1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587580034 BAAPZDJLMXWQMZ-FGZHOGPDSA-N 445.471 4.014 0 1 IIAF Cc1cccc(N2C[C@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)CC2=O)c1 587661052 LUYBBBKMDZJBMP-GOSISDBHSA-N 441.462 4.204 0 1 IIAF COc1ccc(CN2CC[C@@]3(CC2=O)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 587769193 NEAWYIRKLXBROW-PEBXRYMYSA-N 447.348 4.149 0 1 IIAF COCCOCCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587796416 SSWFZMZESKGSLM-SPLOXXLWSA-N 438.337 4.254 0 1 IIAF O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(Cc2ccc(Cl)cc2)CC1 653714293 VWSOYXAHYPSVHM-UHFFFAOYSA-N 439.987 4.314 0 1 IIAF C[C@]1(Cn2ccnc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008303 DEDXNUZQBQQDOL-RDPSFJRHSA-N 448.910 4.085 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CCCC(C)=O)c1ccc(C2OCCO2)s1 963636778 SEVXIOWDJGMUPB-MYYSRTQBSA-N 445.581 4.348 0 1 IIAF CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cc(F)ccc3n(CCC)c2=O)cc1 1772597105 IGEKMFWBKCLLSI-UHFFFAOYSA-N 426.444 4.075 0 1 IIAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc([S@@](=O)N(C)C)c2)c1F 13474009 NURLQPHIVLDBNM-HKBQPEDESA-N 446.479 4.121 0 1 IIAF O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3cccc(Br)c3)CC2)C(=O)N1 26009852 DYTBYMZVEZJGCL-HSZRJFAPSA-N 441.369 4.036 0 1 IIAF CC(=O)Nc1cccc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)c1 26490368 GJCOFIVXYUMIQK-UHFFFAOYSA-N 428.872 4.364 0 1 IIAF CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)Cc2csc3ccccc23)CC1 28703158 BGCRLWZEKQHZFB-QFIPXVFZSA-N 435.593 4.205 0 1 IIAF COC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1 38839469 ZELKHLBDQHQEJW-KWEOITDWSA-N 428.569 4.028 0 1 IIAF CC1(C)C=Cc2c(cc3occ(-c4ccc5c(c4O)C[C@@H](C(C)(C)O)O5)c(=O)c3c2O)O1 59728863 KEWUZAKGUIPPDR-IBGZPJMESA-N 436.460 4.130 0 1 IIAF biogenic CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)N(C)Cc3ccc(OC)cc3)cc21 169309919 NZPBJYPOVSWTKH-JGCGQSQUSA-N 448.544 4.114 0 1 IIAF CC[C@H](C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)c1ccccc1 299832272 UEAIBURMGICLSR-IBGZPJMESA-N 434.521 4.010 0 1 IIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nccc(C)c5[nH]4)[nH]c23)cc1 586953287 LEJWJZGOKBCVDI-UHFFFAOYSA-N 433.493 4.224 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(Br)c1)(c1c[nH]c(C(=O)O)c1)O2 587375000 AYGIIQHIBYZGLY-OAQYLSRUSA-N 441.281 4.275 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CCCC(=O)O)(c1ccc3c(c1)OCCO3)CC2=O 587494149 XKYFDRQDLOFFGR-DEOSSOPVSA-N 426.465 4.232 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(C(F)(F)F)ccc12 587543965 DCFRNULIGVPMLL-DYESRHJHSA-N 427.334 4.220 0 1 IIAF O=C(O)CCC(=O)CC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601327 CVPMZNLHRIDGSY-BVAGGSTKSA-N 446.455 4.463 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2cccnc2Cl)N1 587703154 FWJUYYZKSQOZIW-YPMLDQLKSA-N 426.717 4.415 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(I)o2)N1 587734262 RJUSAVMJNBMMHY-WJWGPLDTSA-N 436.062 4.409 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587776255 VZNYITSIAVBARB-JPGLSNARSA-N 425.342 4.276 0 1 IIAF CCOC(=O)C[C@@]1(COc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587794691 PHRWEAQIDNBHEO-SZNDQCEHSA-N 436.321 4.350 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Cl)cc2S(C)(=O)=O)N1 587851957 YONRYTDMDSMXTK-XLFHBGCDSA-N 432.742 4.269 0 1 IIAF NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)Cc2ccccc2)cc1 653704628 RGYBBZMPUAYQFV-RUZDIDTESA-N 439.515 4.202 0 1 IIAF O=c1ccc2ccc(OCc3cn(CC4=C(Cl)c5ccccc5OCC4)nn3)cc2o1 653773195 NUTZLINEBVQAJK-UHFFFAOYSA-N 435.867 4.396 0 1 IIAF Cn1cccc1CN1CCc2sccc2[C@]12C[C@@H](O)C=C2CCCCCCC(=O)O 962368686 BVQGENCGGPLGMI-GBXCKJPGSA-N 428.598 4.456 0 1 IIAF CCOC(=O)c1ccccc1[C@@]1(CC(C)(C)C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963474623 XBHBGNYLSVSTGW-NBGIEHNGSA-N 425.525 4.156 0 1 IIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(F)F)cc21 1857587088 MKVDFJCWBNHRMQ-UHFFFAOYSA-N 435.474 4.335 0 1 IIAF O=S(=O)(NCCOCCCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12 1857597582 GBKGULXIWJLHIZ-UHFFFAOYSA-N 447.560 4.225 0 1 IIAF C=CC(=O)Nc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1 1857601175 AFCKCQQCUYBCPD-UHFFFAOYSA-N 444.278 4.346 0 1 IIAF COc1cc(CN(Cc2ccccc2)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O 1857654855 CNVPPFWZDWTOMS-UHFFFAOYSA-N 439.508 4.335 0 1 IIAF N=c1[nH]c2nc(SCc3ccccc3)nc(N3CCN(c4ccccc4)CC3)c2s1 1911575233 LLNGXERVTCNQAB-UHFFFAOYSA-N 434.594 4.118 0 1 IIAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@@H]2[C@H]1O 2356310664 BJTTWKROHZIMGX-WZAQAUHGSA-N 444.591 4.006 0 1 IIAF CC(=O)O[C@@H]1C[C@H]2C[C@@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@H]([C@@H](C)CCC(=O)O)CC[C@H]3[C@@H]21 2356708653 XQVPUYVJDCWVQR-GVXJCZCGSA-N 448.600 4.228 0 1 IIAF O=C(NC1CCCCC1)[C@@H]1c2ccccc2OCC(=O)N1CCc1c[nH]c2ccccc12 95601971 JDQQPJZUTXOWAP-VWLOTQADSA-N 431.536 4.122 0 3 IIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NC[C@H](O)CC 4212309 CSCUSVCBGGZHIU-MDASCCDHSA-N 443.357 4.489 0 1 IIAF CC(C)=CCc1c([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@@H](O)C2 13303758 PKRYDKCBXWCSAM-CTNGQTDRSA-N 440.492 4.093 0 1 IIAF biogenic Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 13835840 ZHLYDKYZZGUNHA-GJZUVCINSA-N 442.550 4.399 0 1 IIAF O=C(O)C[C@@H](c1ccncc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 28473165 BOPPVVPCLIACBR-DEOSSOPVSA-N 442.519 4.475 0 1 IIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)cc2[nH]1 35920609 RVLJHRWJRHOYNC-BZQUYTCOSA-N 442.475 4.152 0 1 IIAF CC(C)c1csc(NC(=O)[C@@H](CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1 49807629 NSHNTEGAQYQHAG-SFHVURJKSA-N 436.599 4.209 0 1 IIAF CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(OC(F)(F)F)cc2)c1)C(=O)O 71334333 BCZXWVFNOOINGV-AWEZNQCLSA-N 425.403 4.177 0 1 IIAF O=C(c1cscn1)N1CCC(N[C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 72186270 PRPFRWYIKRSJRR-FQEVSTJZSA-N 430.936 4.314 0 1 IIAF COc1cc2nc(N(C)C[C@H](O)c3ccccc3)nc(NCc3ccccc3)c2cc1OC 82126442 HMCHDPSWJQTWNB-QFIPXVFZSA-N 444.535 4.429 0 1 IIAF O=C(NC1CCCCC1)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(F)cc2F)cs1 82192203 YYHADJPALFWWOE-SFHVURJKSA-N 431.512 4.284 0 1 IIAF Cc1cc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)n(-c2ccccc2)n1 95582748 FJPXRCCWZUZDJM-UHFFFAOYSA-N 430.486 4.369 0 1 IIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N[C@H]2CO 95877464 OJNVVVREYXOLJU-OEOAZWSVSA-N 438.524 4.031 0 1 IIAF CCN1CCCc2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc3n2C)C1 115012774 UEPBKRLZDASGSE-UHFFFAOYSA-N 446.526 4.210 0 1 IIAF C[C@H]1C[C@@H](c2c(F)cccc2OCCO)N(Cc2ccc(OC(F)(F)F)cc2)C1=O 167125837 URRXRLRRPFREAS-GUYCJALGSA-N 427.394 4.205 0 1 IIAF COc1cc(OC)cc(N(CCC(C)(C)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 168954990 OPRRDMNWSFSACR-UHFFFAOYSA-N 447.539 4.347 0 1 IIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5ncc(C)cc5[nH]4)[nH]c23)cc1 586954050 ZPAFTFZIXONOAA-UHFFFAOYSA-N 433.493 4.224 0 1 IIAF Clc1ncc(Br)c2nc(-c3cnn4cccc(Br)c34)[nH]c12 587006173 DUVQESOMGJHHKF-UHFFFAOYSA-N 427.487 4.451 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2c1 587133930 FKXJCWNUUWRCPP-UHFFFAOYSA-N 433.452 4.106 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(C(C)C)ccc2Oc2nc(N)c(C(=O)O)cc21 587388750 GJFOBBJFTKOHKK-VWLOTQADSA-N 445.475 4.391 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/C(=O)O)(c2ccc(F)cc2F)N1 587726569 XTVUXQJYLCBVSX-VDXUMXJGSA-N 426.232 4.285 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2c1 587789128 CDGMSQKMUMHXDL-LZVRBXCZSA-N 433.277 4.400 0 1 IIAF COC(=O)COc1c(C)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C 587791364 HTMJXNHXQIYWRZ-RBZFPXEDSA-N 436.321 4.380 0 1 IIAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCC(=O)O 587791384 IALLTAAYRYPNMT-BIBXISHDSA-N 438.293 4.074 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](O)C=C2CCCCCCC(=O)O)N1 587826278 KFLBTBDROJSMFQ-ZQWRNJAYSA-N 440.353 4.434 0 1 IIAF CC(C)S(=O)(=O)c1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587849996 NVAXLOPEASJQGU-CWTRNNRKSA-N 426.351 4.394 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(Cl)cc2)N1 587852252 ZGMSTNLCAZJCDV-VOJFVSQTSA-N 446.769 4.064 0 1 IIAF Fc1ccc(CNc2nc(NCc3ccc(F)cc3)n3nc(-c4ccco4)nc3n2)cc1 653771361 AUVBDTQCKUVYRW-UHFFFAOYSA-N 433.422 4.282 0 1 IIAF Cc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(/C=C/c2ccccc2)cc1 888075833 GUWXVGLQKGLZKZ-YONSNLSASA-N 430.573 4.294 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3nc(Cl)ccc3Br)N12 962628960 DFUBYPZLMXCKHN-YLJYHZDGSA-N 446.732 4.234 0 1 IIAF Cc1ccc([C@@]2(c3cccc(F)c3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cn1 962676948 YICZEQDRSMVEAT-SVBPBHIXSA-N 441.506 4.468 0 1 IIAF COc1ccc(C2=COc3cc(OC)ccc3[C@]23c2ccsc2CCN3C(N)=O)cc1 962699332 IQLNCLTYPQMEPM-DEOSSOPVSA-N 434.517 4.379 0 1 IIAF Cc1cc([C@]2(c3c(F)cccc3F)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)ccn1 963240876 ZOVIMCNJOPQZED-RDGATRHJSA-N 431.442 4.107 0 1 IIAF Oc1ncnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)cccc12 1857561540 BZWLZUOEZRAFKZ-UHFFFAOYSA-N 425.536 4.044 0 1 IIAF CN1CCN(c2nc3cc(F)ccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CC1(C)C 1857601304 XGLOHHQCCZLVKP-UHFFFAOYSA-N 434.437 4.074 0 1 IIAF CCC(CC)C(=O)N1CC[C@](C)(O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1cccs1 2356289353 UODIOORHTTVOLB-MZKRTTBSSA-N 432.561 4.146 0 1 IIAF C[C@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@]2(O)C1 2356495649 ZHFCFFSSVSIEIR-FSAMIXHDSA-N 431.661 4.338 0 1 IIAF COC(=O)[C@@]12C(=O)[C@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 2356634295 BTOJZNYFRFEVQI-ZJWVCWNOSA-N 430.585 4.120 0 1 IIAF Nc1ccccc1CNC(=O)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 789114 HZRZVZFSBYOOKE-URXFXBBRSA-N 449.595 4.494 0 1 IIAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCN1CCN(c2ccc(F)cc2)CC1 3800727 XKZGYXSVVGGNFW-UHFFFAOYSA-N 440.466 4.042 0 1 IIAF investigational COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1 3986373 NDEFXZOKPREYOV-WOJBJXKFSA-N 431.496 4.089 0 1 IIAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(N3CCOCC3)c2)c1F 13474020 MZTGNURABCYXKX-UHFFFAOYSA-N 440.450 4.373 0 1 IIAF CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N1CCCC1 13537727 MYCAUYAHMJYCCG-SEIZEGDVSA-N 426.601 4.146 0 1 IIAF COc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c34)C2)cc1 20452424 CMJJXDIOKINQSS-IBGZPJMESA-N 431.561 4.162 0 1 IIAF COc1ccc(CNc2nc(N(C)C[C@H](O)c3ccccc3)nc3c2ncn3C(C)C)cc1 26468740 QQHWRZZTULBEDE-NRFANRHFSA-N 446.555 4.198 0 1 IIAF CCCCNC(=O)Oc1ccc(C2=Nc3c(cc(NC(=O)OCC)nc3N)N[C@H]2C)cc1 28104118 CPBQWBSDBLQYIE-ZDUSSCGKSA-N 440.504 4.056 0 1 IIAF Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cc(C[S@](C)=O)no1 28767987 VVTAKUIBJOAQEA-SSEXGKCCSA-N 443.447 4.250 0 1 IIAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C\I)N3C)cc1 36177189 JYVUVBBGJVSAKX-XTPVHCKMSA-N 425.310 4.053 0 1 IIAF COc1cc2nc(NCCc3cccc(OC)c3OC)nc(NCC(C)C)c2cc1OC 82127693 JVXAMTIHQNEZEY-UHFFFAOYSA-N 440.544 4.387 0 1 IIAF CCCOCCCNc1ncc(-c2ncc(C)o2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82166514 KJCXFMIXXTWLJE-UHFFFAOYSA-N 442.516 4.361 0 1 IIAF COc1ccccc1N1CCN(CCCCN2Cc3ccc4ccccc4c3C2=O)CC1 96922219 IYTRAAJINJDHQU-UHFFFAOYSA-N 429.564 4.407 0 1 IIAF Cc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(/C=C/c3ccccc3)cc2)cc1 100096103 SOMLDUSGCHEWOJ-IRYQOARMSA-N 430.573 4.294 0 1 IIAF CCOc1cccc(Cl)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 166872679 RXMAMICFPMNPGT-JKSUJKDBSA-N 429.822 4.472 0 1 IIAF C[C@H](CCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21)N=O 169717914 PFVYTEDPYDFRGM-VGSWGCGISA-N 440.496 4.202 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccc(F)cc1F 203894788 IDJYMPZMVXUAQR-IBGZPJMESA-N 426.419 4.290 0 1 IIAF Cc1nn(C2CC2)c2c1[C@H](c1cccc(C(F)(F)F)c1)N(c1cc(C)c(=O)n(C)c1)C2=O 220282094 BURYFVYAIGGHQI-IBGZPJMESA-N 442.441 4.302 0 1 IIAF CC(=O)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1[C@H]1COC(C)(C)[C@H]1OC(C)=O 238775168 DGCFXQUMVMDPKH-KOSHJBKYSA-N 436.460 4.209 0 1 IIAF COc1cc(OC)c2[nH]c(CCc3nnc(-c4cc(F)ccc4Br)o3)nc2c1 587157234 JKJDSKDHRNDDMB-UHFFFAOYSA-N 447.264 4.317 0 1 IIAF O=CNc1ccccc1[C@@]1(CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341483 YVKWLPNUQRIUHX-UKILVPOCSA-N 449.434 4.219 0 1 IIAF C[C@@]1(c2cn(Cc3ccccc3)nn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342533 OAOKAOLBKJUEQG-ZCYQVOJMSA-N 429.451 4.445 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354415 UMSILPAFJXNIAC-BVAGGSTKSA-N 448.446 4.226 0 1 IIAF C[C@@]1(CS(=O)(=O)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360333 MSZJYEMMTFTXEH-GGAORHGYSA-N 426.465 4.123 0 1 IIAF O=C(COc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)NCC1CC1 587580200 ROHXQBKXRWIWAT-BVAGGSTKSA-N 445.471 4.000 0 1 IIAF C[C@@]1(COc2ccc3ccc(=O)oc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607122 GFUMFJFSDCLNTC-RDGATRHJSA-N 430.412 4.298 0 1 IIAF COC(=O)[C@@]1(Cc2c(C)[nH]c3c(C)cc(Cl)cc23)CN(C(=O)OC(C)(C)C)CCC1=O 587627106 NZRRSLUDWGGIAL-QHCPKHFHSA-N 448.947 4.350 0 1 IIAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)nc1Br 587677908 AXONLMVIGGZKBJ-ANRSDYALSA-N 430.115 4.378 0 1 IIAF COc1ccc(Br)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587678612 KMPNLLCLTVWZHD-BCTVWOGZSA-N 430.115 4.378 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn(Cc3ccc(F)cc3)nn2)N1 587736592 SLJJEGSPLTVTKU-FKIZINRSSA-N 433.300 4.165 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)n1nc(C(F)F)cc1C 587868616 PSJLKBCPHMEUBS-SNVBAGLBSA-N 429.349 4.316 0 1 IIAF CCCCCS(=O)(=O)c1ccc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962728505 FBYTUDTZVCRURH-PMACEKPBSA-N 439.499 4.386 0 1 IIAF CN1C(=O)C[C@H]2CN[C@](C)(c3ccccc3NC(=O)OCC(F)(F)F)c3cccc1c32 963036762 VJUAOQYDGHLLIS-YEJXKQKISA-N 433.430 4.114 0 1 IIAF COc1ccc(O)c(C(=O)C[C@@]2(c3ccccc3)N[C@H](C)Cc3c(OC)ccc(OC)c32)c1 963635696 NSKLIXSHGOWCON-CRYYWNKWSA-N 447.531 4.469 0 1 IIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N(C)CCO)cn1 1772589216 WLVYMDGJDPYVQT-UHFFFAOYSA-N 446.429 4.031 0 1 IIAF Cc1cccc(C)c1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1cccnc1 1857565621 VLYHRDOVHBMOEL-DEOSSOPVSA-N 440.547 4.479 0 1 IIAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)c2ccccc2F)CC[C@]1(C)O 2356613391 KIRQYYKSEAIWRV-MZKRTTBSSA-N 432.561 4.146 0 1 IIAF CC[C@@H](C)[C@H](OC(C)=O)c1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)OC)c1OC 2356780907 HACSXWTUHXJLAA-SZNDQCEHSA-N 446.496 4.431 0 1 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 768599 OKPWZHGCOYEHJY-UCLAIMLFSA-N 425.287 4.111 0 1 IIAF CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC2CCCCC2)c1=O 12358350 NOYDKOIPFXMKRF-UHFFFAOYSA-N 443.588 4.452 0 1 IIAF NC(=O)c1ccc2c3c1CCC[C@@]3(CCCCN1CC=C(c3ccccc3)CC1)C(=O)N2 13473721 IXXLKQZULGARNF-HHHXNRCGSA-N 429.564 4.271 0 1 IIAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccc1F)CC2 34480017 ZIAARSYQGHGCKV-POGFHVCPSA-N 440.534 4.091 0 1 IIAF Cc1cc(-c2noc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)n2)cc(C)c1OC[C@@H](O)CO 36478131 NQUVKYCTZGYLRA-KVSKMBFKSA-N 440.565 4.418 0 1 IIAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@]1(O)c1cccc(F)c1)CC2 38147508 QLYGIDCUEOROKH-ZEVJAHDQSA-N 440.534 4.091 0 1 IIAF CCCCOc1cc([C@@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)ccc1OC 45245859 YGOMBZILOXVUMF-AREMUKBSSA-N 444.535 4.176 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@H](/C=C\C(F)(F)F)C2 58480547 IWSZRDMRWOHUTO-TTYKILTPSA-N 431.867 4.248 0 1 IIAF COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCCN2CCCCC2)cc1 66074085 IOBZIJYYPWNRQU-UHFFFAOYSA-N 430.570 4.279 0 1 IIAF Fc1cccc(CNc2ncnc3c2nc(-c2cccnc2)n3CCN2CCCCC2)c1 82181552 DRDPVODVAJJQEZ-UHFFFAOYSA-N 431.519 4.125 0 1 IIAF CNc1ncc(Br)c(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)n1 84634677 CZLHZQCPBVAVPL-UHFFFAOYSA-N 430.281 4.284 0 1 IIAF COc1cc(C)c(-c2cc(-c3cnc(NC(C)=O)s3)nc(-c3cnccn3)n2)c(C)c1 84707548 NSNKKSURBOMEKE-UHFFFAOYSA-N 432.509 4.308 0 1 IIAF CCOc1ccccc1C(=O)NCC1CCN(CCOc2ccccc2SC)CC1 95580145 QFRZBMLFQKNCFQ-UHFFFAOYSA-N 428.598 4.328 0 1 IIAF O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(-c1ccccc1)c1sccc12 95593975 QJFGIFRYVNDOMF-UHFFFAOYSA-N 426.910 4.492 0 1 IIAF C[C@@H]1C[C@@H]1C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1 96285133 PNHSOZBQFDQOOQ-PBHICJAKSA-N 425.451 4.088 0 1 IIAF COc1ccccc1N1CCN(CC[C@H]2CC[C@H](NC(=O)c3cccs3)CC2)CC1 101265730 LZEJCTIJSMQOTB-BGYRXZFFSA-N 427.614 4.258 0 1 IIAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1 101505850 FUTLCWMQHXZFBX-CALCHBBNSA-N 427.420 4.336 0 1 IIAF O=C(Nc1cccnc1)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1 101661884 RZJRQKZKFOFSRL-UHFFFAOYSA-N 433.489 4.005 0 1 IIAF O=C1C=CC(=O)N1c1ccccc1CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13 169346332 NONMNJVDZJLZFV-UTOLSJPLSA-N 442.559 4.123 0 1 IIAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c1-c1ncco1 221044157 WGPJNJYHWIEMAP-IMJJTQAJSA-N 443.429 4.316 0 1 IIAF CO[C@H]1c2cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c2[C@@]23CCCC(C)(C)[C@H]2[C@@H]1OC3=O 238761356 WAEGSBQAQLUGKP-SKSFXJLCSA-N 444.524 4.351 0 1 IIAF COc1ccccc1N1CCN(CCCCCCn2c(=O)sc3ccccc32)CC1 299823476 GSTSDXKNOKALFJ-UHFFFAOYSA-N 425.598 4.454 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(CC(=O)Nc3cccc(C)c3C)nc2c1 587239715 VPXZCTXWWZKJJF-UHFFFAOYSA-N 430.302 4.300 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](c2ccc(Cl)c(Cl)c2)(C(O)O)[C@@H]1c1ccc(F)cc1 587326350 LEBHYRGKDCJREU-DENIHFKCSA-N 449.261 4.403 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354426 UMSILPAFJXNIAC-OZXSUGGESA-N 448.446 4.226 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1sc(Br)nc1Br)[C@@H](C2)C3=O 587450271 IHOWRKPQHYBSNK-WRWORJQWSA-N 431.105 4.165 0 1 IIAF Cn1nccc1C(=O)Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587584245 ZCBZOGAFCINZBD-ZJSXRUAMSA-N 442.427 4.048 0 1 IIAF C[C@H](Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)n1ncc2ccc(Cl)cc2c1=O 587651834 FQIDKYJSPIIGMB-HNNXBMFYSA-N 432.863 4.389 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587776284 WNXKSYUQHCYMFN-LBPRGKRZSA-N 425.342 4.349 0 1 IIAF Cc1ccc(-c2nc3ccccn3c2[C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(C)c1 963494169 YAFHXPSXYWTTKK-CYFREDJKSA-N 427.504 4.320 0 1 IIAF C[C@@H](c1nc(O)c2cnn(C3CCCC3)c2n1)N1CC(Oc2ccc(C(F)(F)F)cc2)C1 1772629121 LXXQIXFUWXTRJP-ZDUSSCGKSA-N 447.461 4.490 0 1 IIAF O=C(Nc1cncc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ccc(F)cc1 1772639225 SFNBZAWWYPYVLN-UHFFFAOYSA-N 438.547 4.134 0 1 IIAF COc1cn([C@@H](C)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C 1772654198 CVTZPKKDPIRSKS-AWEZNQCLSA-N 440.883 4.384 0 1 IIAF NS(=O)(=O)c1cc(NC(=O)Cc2ccc(F)cc2)ccc1Oc1cccc(Cl)c1 1857551944 AGBQEFNERWJSKH-UHFFFAOYSA-N 434.876 4.100 0 1 IIAF CCCCCC(=O)/N=c1\c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3 1857597904 QWXMYTPMMNIZEO-OCEACIFDSA-N 432.476 4.329 0 1 IIAF CCn1ncc2c1[C@@H](C)C[C@@H](N=c1nc3c(-c4cc(F)c(F)c(F)c4C)cccn3[nH]1)C2 1857752353 TVOYUVMENVQSAF-SWLSCSKDSA-N 440.473 4.291 0 1 IIAF C[C@@H](CC[C@H]1OC[C@H]1C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356382897 RGPNYVBWRHBEEH-VVIVFNBJSA-N 434.661 4.399 0 1 IIAF COc1ccc([C@@H](C(=O)NC(C)(C)C)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95566463 HOIGTZQLSILTKW-QFIPXVFZSA-N 431.492 4.169 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccc(C(F)(F)F)cc2)=N[C@@H]1c1ccc(F)cc1 199433039 KHBBSJZZMWKIKM-LJQANCHMSA-N 435.421 4.424 0 3 IIAF CCOC(=O)[C@@]12CCC3=C1N(CCC3)C(=O)[C@H](CC(=O)NCc1cccc3ccccc13)C2 203472344 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KKTAJILEAWFNEV-UHFFFAOYSA-N 432.503 4.040 0 1 IIAF CCOC(=O)CN1C(=O)[C@@]2(O[C@@H](COc3ccccc3)CC3=C2CCC3)c2ccccc21 66167160 VSOACGVRXVQDJK-IBVKSMDESA-N 433.504 4.140 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)n1ccc2ccc(N3CCN4C=CC[C@@H]4C3)cc21 101393492 FVZYGWDHUPVZJM-HSZRJFAPSA-N 429.545 4.440 0 1 IIAF CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc4[nH]ncc4c3cc2OC)c1F 146791884 VPAQTCKWOOMLRP-UHFFFAOYSA-N 432.452 4.217 0 1 IIAF O=C(C1CCCCC1)N1C[C@H](n2cc(C3CC3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1 169357300 UPTKYDALLYJZND-BHIFYINESA-N 428.964 4.265 0 1 IIAF CC1(C)Cc2cc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)ccc2O1 169702658 SDXXJBAPGDEPJT-UHFFFAOYSA-N 436.508 4.090 0 1 IIAF CC1(C)O[C@]2(CC3=C4C(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 198810391 NLZOZIDVBHFMTL-IHVAALFZSA-N 440.492 4.146 0 1 IIAF O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3cccnc3)nn2)ccc1O 299834794 ZNUFGWYFHZRVME-UHFFFAOYSA-N 425.370 4.306 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccnc(Cl)c3[nH]2)C[C@@H](C)O1 586968845 RESJMMAPHRKZKA-BETUJISGSA-N 440.960 4.460 0 1 IIAF N[C@H](Cc1nc2ccc(I)cc2[nH]1)c1ccc(Br)cc1 586998120 XJAXVNRPIOAOPR-GFCCVEGCSA-N 442.098 4.173 0 1 IIAF N[C@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(Br)cc1F 587142519 DEEJKEDHWRFKBU-MRVPVSSYSA-N 438.610 4.121 0 1 IIAF NC(=O)Cc1cccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)c1N 587512129 UMIBRRADGHDONA-MHZLTWQESA-N 426.516 4.084 0 1 IIAF COc1nc(N2CCCC2)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587585277 CZIIAAPBBNKXEH-OFVILXPXSA-N 432.476 4.273 0 1 IIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC(=O)C1CC1 587601094 QVWSVYBIZCWAOJ-XUZZJYLKSA-N 432.428 4.419 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3ncccc3C)c(=O)c3ccccc23)cc1OCC 587668415 BPVAMDFVQYKHDQ-UHFFFAOYSA-N 429.476 4.253 0 1 IIAF CCN1CCN(c2ccccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587769662 YZEVUMLDJHFHNM-OYHNWAKOSA-N 432.381 4.354 0 1 IIAF COCCCNc1nc(C)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587853335 PXZZVJKVNNKHIT-NSPYISDASA-N 442.398 4.599 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C2/SCC(=O)N2C)(c2ccco2)N1 587854521 CJYVUNVLRSNJDC-IUJFVIDCSA-N 437.334 4.006 0 1 IIAF Nc1ccc(N2C=CC3(C=C2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc23)nc1 962950925 FIMJCBVMUBBXKR-UHFFFAOYSA-N 428.458 4.077 0 1 IIAF COc1ccc2ncc([C@@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2c1 963143004 LXEZRWPIJLMLRT-QZTJIDSGSA-N 441.509 4.036 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cc[n+](Cc3cccc(C)c3)cc1C(C)=O)C2 1772570537 OOVWJKDNMPDEIH-QFIPXVFZSA-N 430.524 4.148 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@@H](OC(C)=O)C[C@H]1[C@@H]3CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]12 2356498192 MEFQJWYDLPRUKH-RECYSAGRSA-N 434.573 4.434 0 1 IIAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccsc1 4078843 YMJNNTZLKNFHFD-FYYLOGMGSA-N 435.549 4.231 0 1 IIAF CS(=O)(=O)Nc1cccc([C@@]23CCC[C@@H](C2)N(CCCC2(O)CCCCC2)CC3)c1 6716168 VWCPRVNVISOSDS-XZOQPEGZSA-N 434.646 4.420 0 1 IIAF Cc1cc(OCCN(C)c2ccncc2)cc(OS(=O)(=O)c2ccccc2Cl)c1 13779736 MOAKYEVSWZWMBB-UHFFFAOYSA-N 432.929 4.326 0 1 IIAF CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(C)CCCc1ccccc1 28331688 QDLPJKGQYQWZEB-VYKTZEHYSA-N 431.624 4.369 0 1 IIAF COc1cc2c(cc1N1C[C@H](C)N(C)[C@H](C)C1)N(C(=O)Cc1cccc(Cl)c1F)CC2 28522557 UEBSDSYSHPUUBY-IYBDPMFKSA-N 445.966 4.148 0 1 IIAF CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(F)c(Cl)c1 29129940 GMTUNRCWXIGLSX-UHFFFAOYSA-N 431.939 4.301 0 1 IIAF Cc1ccc([C@H]2[C@H](C)C(=O)[C@H](C)[C@H](c3ccc(C)cc3)N2C(=O)CN2CCN(C)CC2)cc1 40407104 NDOADIZTFOOQTN-JRAXSAEOSA-N 447.623 4.017 0 1 IIAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(OC)cc1 49033937 DOFLREFDMJXDCA-BVAGGSTKSA-N 446.595 4.239 0 1 IIAF Cc1cn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc2c(C)n1 63540197 WIHAOLDOGQOGIU-UHFFFAOYSA-N 438.482 4.179 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@@H](N)CC2 88260919 JNHHORHIFQEFRN-GGAORHGYSA-N 435.033 4.202 0 1 IIAF O=C1CCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 95556391 FZNVIOULNRQSFK-UHFFFAOYSA-N 434.367 4.469 0 1 IIAF Oc1ccc2nc(CN3CCC(Cc4ccc([125I])cc4)CC3)[nH]c2c1 102397620 SAFXWXOHINAWTK-OJSTVIJZSA-N 445.321 4.328 0 1 IIAF CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)c(C)c1 110765113 LXCQVSBHUXSNQV-VXKWHMMOSA-N 432.451 4.084 0 1 IIAF CCNC(=O)N(C)c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(Cl)cc2)c1 142651653 BTNGTASORYIKPR-OAHLLOKOSA-N 437.931 4.454 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cc(F)cc(F)c1 261113639 IKRFRCVSEIKVQQ-SFHVURJKSA-N 430.382 4.120 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@H]1CCc2ccccc21 299886082 WNNJVCGKSDWGQU-QUUZMFEOSA-N 446.591 4.375 0 1 IIAF O=[S@](CCCc1nc2c(Br)ccnc2[nH]1)c1ccc(Br)cc1 586958540 GDFMKOODJGUHKP-JOCHJYFZSA-N 443.164 4.223 0 1 IIAF Cc1ccc(-c2nnc(SCc3nc4c(F)cnc(Br)c4[nH]3)n2C)cc1 586965833 RWIRZPOZQCRIAO-UHFFFAOYSA-N 433.310 4.256 0 1 IIAF Cc1ncc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c(C)c1Br 586979821 WGKZNLLXJZVWLC-UHFFFAOYSA-N 425.290 4.064 0 1 IIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OCCCO4)[C@H]2CCCO[C@@H]2C1(C)C 587239723 NWHXBAVOHFJLHO-ULNAFTNLSA-N 443.544 4.279 0 1 IIAF COC(=O)C[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351090 MFJXPEKUIMDIBB-NOZRDPDXSA-N 436.435 4.357 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)c(O)cc1O 587542108 WVRMSHPDPGSHKV-FXAWDEMLSA-N 429.222 4.269 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(F)cc3)c(=O)c3ccccc23)c(O)c1 587666941 IOAVWLHRTXTQNH-UHFFFAOYSA-N 431.467 4.443 0 1 IIAF CCOc1ccc(-c2nn(C(=O)[C@@H](O)c3ccccc3)c(=O)c3ccccc23)cc1OCC 587671662 PKMXALXMDJMRLP-DEOSSOPVSA-N 444.487 4.235 0 1 IIAF CCn1cc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587702648 FDOTXCDDBRYUJN-BTDLBPIBSA-N 448.258 4.104 0 1 IIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)C1(Cl)CC1 963082054 WDIHNTAFDPINOZ-HOIFWPIMSA-N 448.947 4.152 0 1 IIAF O=C(Cc1ccccc1)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O 1772572207 QCYFTMBFZKUETC-UHFFFAOYSA-N 449.547 4.316 0 1 IIAF CC(=O)O[C@@H]1O[C@@]2(OC(C)=O)OC(=O)C[C@H]1[C@@H]2[C@@]1(C)CCC2=C(CCCC2(C)C)[C@@H]1C 2356795907 MPSUBFHHOAFICE-KYYKETCRSA-N 434.529 4.245 0 1 IIAF O=C(NCc1ccccc1)[C@@H](c1cccs1)N(Cc1cccs1)C(=O)c1cnccn1 931207 OFNMHHKOZUNRTH-OAQYLSRUSA-N 448.573 4.300 0 3 IIAF CC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1cc(F)cc(C(F)(F)F)c1 8022415 JAGJVZKMBPRJAI-QRQCRPRQSA-N 434.433 4.249 0 3 IIAF Cc1ccc(C[C@@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1 11998273 VYDDSRHJRHEMFP-RRPNLBNLSA-N 427.548 4.267 0 1 IIAF CC1CCC(N2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)CC1 16032640 JHDQKLRJRXEJRB-IHGYVKIVSA-N 427.548 4.432 0 1 IIAF biogenic C/C=C(/C)C(=O)O[C@@H]1C[C@]2(C)[C@@H]3C(=CC[C@H]2C(C)(C)[C@H]1OC(=O)[C@H](C)CC)CO[C@H]3O 36402878 BABJNHLPOGNWEL-LIJKHNDSSA-N 434.573 4.170 0 1 IIAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCCOC(C)C)n1 45323672 FBKKHPHNMWIERQ-QFIPXVFZSA-N 439.604 4.094 0 1 IIAF CC(C)(C)NC(=O)[C@@]1(CCc2ccccc2)OC(=O)[C@H](c2ccc(C(C)(C)C)cc2)C1=O 49707679 HYNUJBIRLRRNDI-ZBLYBZFDSA-N 435.564 4.480 0 1 IIAF O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccnc2ccccc12)C1CC1 73163038 NMRNERYMRSVGHM-RLWLMLJZSA-N 449.501 4.039 0 1 IIAF CC[C@@H](C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3C)C1)c1ccccc1 82196182 RYEHTYHYODLAQL-LJQANCHMSA-N 426.520 4.007 0 1 IIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1 95708298 NIUKXYPSENZWPA-RLSLOFABSA-N 449.595 4.001 0 1 IIAF O=C(SCCCc1ccccc1)[C@@H]1[C@@H]2CC[C@H](C2)N1S(=O)(=O)Cc1ccccc1 100971836 UCFLXLDQPRASBY-VSKRKVRLSA-N 429.607 4.262 0 1 IIAF COc1ccc(-c2ccc(Sc3ccccc3CC(=O)NS(C)(=O)=O)cc2)cc1 113552345 CEFLZZPUAZSXKF-UHFFFAOYSA-N 427.547 4.132 0 1 IIAF CC1(C)CC=C(c2cc(C3(C(=O)O)CCOCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 145122557 VLFUUNCPLZBXTA-UHFFFAOYSA-N 448.523 4.260 0 1 IIAF COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1 169348408 HXXFECZOTCLGQT-UHFFFAOYSA-N 443.960 4.196 0 1 IIAF O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1 169352598 YNQKQNLALVYYHR-OAQYLSRUSA-N 428.895 4.376 0 1 IIAF CC(C)[C@H](CO)NCc1nc(-c2cccc(C(=O)N(C)Cc3ccccc3)c2)ccc1F 204425650 VRBKHCIBCPEMFU-VWLOTQADSA-N 435.543 4.266 0 1 IIAF COc1cc([C@@H]2OC[C@H]3[C@H]2c2cc(O)cc(O)c2[C@H]3c2ccc(O)c(OC)c2)ccc1O 257410816 DWJZQZKBYPWGQS-ILEMEEANSA-N 436.460 4.143 0 1 IIAF Cc1nnc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1 299870528 WIMOLDAKNKMBFB-DFYNNNJYSA-N 437.454 4.374 0 1 IIAF O=C(O)/C=C\C(=O)Nc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586987698 QVQIHDORXTYSKP-QXMHVHEDSA-N 436.423 4.398 0 1 IIAF FC(F)(F)c1nc(Cl)[nH]c2nc(CCn3ncc4cc(Br)ccc43)nc1-2 587000934 ASPZUKSMLDOZGQ-UHFFFAOYSA-N 445.630 4.332 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(F)cc(F)c2[nH]1 587106994 FYWGFABRIJVMCX-AWEZNQCLSA-N 431.386 4.386 0 1 IIAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc(F)ccc2O1 587340965 ZQOVBQDNTRVSQX-QPPBQGQZSA-N 436.366 4.286 0 1 IIAF CCOC(=O)[C@@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348204 QTUOAZBGAVFBGO-OFVILXPXSA-N 446.434 4.225 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(CCS(=O)(=O)c1cc(Cl)ccc1Cl)[C@@H](C2)C3=O 587448065 HPKBFSIRSWZSOE-VBKZILBWSA-N 441.332 4.372 0 1 IIAF COc1ccc2c(c1)O[C@H](c1ccccc1)C(=O)[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587455301 LWONBOMXQFYKAB-GJQIQAERSA-N 428.440 4.050 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575790 DJRPYKHSFFYEIH-DHLKQENFSA-N 446.459 4.100 0 1 IIAF COc1ccc(Br)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587677198 HILKTRQZUYTLDA-GLEZIHRCSA-N 430.115 4.378 0 1 IIAF CC(=O)OC[C@@]1(c2ccc(F)cc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587725861 SCGKJLYRAKTONP-DGIBIBHMSA-N 428.248 4.207 0 1 IIAF COC(=O)c1ccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587745963 XYVVOOPDSYXISR-LAJNKCICSA-N 449.320 4.153 0 1 IIAF Cc1ccccc1[C@]1(CN2CCOCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587769867 BPEGAJAKOBNLMG-AOMKIAJQSA-N 433.365 4.007 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCc2ccc(OCC(=O)O)cc2)N1 587798754 ZCZGSTUOFKXMKD-YEJXKQKISA-N 436.321 4.434 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 587842487 FQOYZNBZBRYOHF-MLCYQJTMSA-N 444.753 4.197 0 1 IIAF CCOC(=O)C[C@]1(c2sc(C)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587855962 WWWUORUNLVCGIW-OVWNDWIMSA-N 441.366 4.393 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnn(-c2ccc(C)cc2)c1C 587869468 IPXXNYUORUUARX-UHFFFAOYSA-N 441.413 4.464 0 1 IIAF COc1cccc([C@@]2(c3ccccc3CN3CC=CC3)NCCc3nc4ccccn4c32)c1 962981038 CVURXMNYELYPBN-NDEPHWFRSA-N 436.559 4.152 0 1 IIAF Cc1cccc2c1[C@]1(CCC3(C[C@H]1C)OCCO3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862825 HMTMIEFMFZOWCJ-RAWGQGSESA-N 445.556 4.390 0 1 IIAF COc1cc(-c2nnc3ccc(-c4cccc(Br)c4)nn23)cc(OC)c1OC 1772637608 MSGIVQTZAOYOMN-UHFFFAOYSA-N 441.285 4.247 0 1 IIAF O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cccc(O)c3)nn2)c1 1857534237 WMEJAVGXRCHDEK-UHFFFAOYSA-N 440.503 4.472 0 1 IIAF Cc1cccc(C)c1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1cccnc1 1857565622 VLYHRDOVHBMOEL-XMMPIXPASA-N 440.547 4.479 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356308483 WTUINAJLGQLDHV-PUWXGHFISA-N 442.644 4.042 0 1 IIAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@@H]2[C@@H]1O 2356589084 SBOAWQIEPWARTC-FXQQWWGFSA-N 446.607 4.298 0 1 IIAF C[C@@H](CCCC1COC1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356651624 UHVWHYLAKWRVGN-QIDUZXSVSA-N 434.661 4.401 0 1 IIAF CC(=O)O[C@@H]1CC(=O)[C@H](C)[C@](C)(C=CC(C)=CCc2c(O)cc(C)c(C=O)c2O)[C@H]1C 2356733102 VSWRRSKSGIQJKK-UJLUDBCBSA-N 428.525 4.447 0 1 IIAF CC(=O)c1cccc(-c2ccc3c(c2)[C@@](C)(Cc2ccc(S(C)(=O)=O)cc2)C(=O)N3)c1 61908178 ZAQGPWCDBUDTDX-RUZDIDTESA-N 433.529 4.412 0 3 IIAF O=c1c(Cc2ccccc2Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 1650470 WFXYWCUBQCXIPV-UHFFFAOYSA-N 426.424 4.492 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1 4208037 LBKAGXRFIYYILL-ZDXQCDESSA-N 434.923 4.152 0 1 IIAF O=C(NCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 5956991 JPVIUUYQWFQLRB-UHFFFAOYSA-N 447.487 4.016 0 1 IIAF CCSC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)N=C1c1ccc(OC)cc1 7003013 NOYAWIUHLLKCRN-UHFFFAOYSA-N 428.602 4.484 0 1 IIAF O=C(Nc1nnc(CCc2ccccc2)s1)c1ccc(I)cc1 13704308 ISVOIGTWCBLSQY-UHFFFAOYSA-N 435.290 4.180 0 1 IIAF in-vivo Cc1oc(-c2ccccc2)nc1CC[C@@H](O)c1ccc(C[C@H]2SC(=O)NC2=O)s1 13887484 KVKCZUHLEJGMPF-SJLPKXTDSA-N 428.535 4.272 0 1 IIAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(N)CCC)nn1 70463230 IEYALVQXVFNRIE-XOBRGWDASA-N 430.446 4.188 0 1 IIAF Cn1c(-c2ccc(-c3cnccn3)cc2C(N)=O)nnc1C1(c2ccc(Cl)cc2)CCC1 71317721 XASSWSVGUZPMFR-UHFFFAOYSA-N 444.926 4.161 0 1 IIAF C/C(=C/c1sc2ccccc2[n+]1CCO)C/C=C1/Sc2ccccc2N1CCO 101629703 XRMIVOVDJSGHET-BHFKZTDGSA-N 425.599 4.421 0 1 IIAF C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@@H]1c1ccncc1 103187921 RDWPUQNWCVJXGL-VVVCHXIZSA-N 446.743 4.115 0 1 IIAF C[C@@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1cc(Cl)sc1-c1cnco1 103298598 ILUTZOTVEWXSCE-MRVPVSSYSA-N 444.321 4.246 0 1 IIAF C[C@@H](CC(F)(F)F)C(=O)Nc1cccc([C@@H](C)Nc2ncnc3c(C(N)=O)cccc23)c1 114344743 RZRPIHMYICQRMC-QWHCGFSZSA-N 445.445 4.429 0 1 IIAF CC(C)(CNC(=O)c1nc(C#N)c2cc(Oc3cccc(Cl)c3)ccc2c1O)C(=O)O 146705822 CQUBLEKDHAJRGI-UHFFFAOYSA-N 439.855 4.098 0 1 IIAF COCCOc1cc(Cl)c(C(=O)NCc2ccc(-c3cc[nH]c(=O)c3)cc2)c(Cl)c1 147217223 LHRZBKAEDZUYNC-UHFFFAOYSA-N 447.318 4.304 0 1 IIAF C[C@@H]1CCC[C@H](CN(C)C(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)N1 169329605 RYAIODPETANOEO-CHWSQXEVSA-N 442.400 4.171 0 1 IIAF COC(=O)C[C@@](O)(C(=O)O)[C@H](CCCCCCCCCCCCCCC(C)=O)C(=O)O 224481761 NBESXPAXRQTJBO-XXBNENTESA-N 444.565 4.116 0 1 IIAF CN(C)C(=O)COc1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1 224714377 KFHJHDRJNCEESE-UHFFFAOYSA-N 440.547 4.473 0 1 IIAF Fc1c(Br)cc2nc(-c3cncc(I)c3)[nH]c2c1F 587184953 NYOZMMBBJFJBBX-UHFFFAOYSA-N 435.997 4.270 0 1 IIAF CCOC(=O)/C=C/c1cc([C@@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C 587431720 QMZHXUYSTVANBE-WUWLFWERSA-N 443.499 4.301 0 1 IIAF COc1cc2c3c(c1)O[C@@H](CNC(=O)OCC1c4ccccc4-c4ccccc41)[C@@H](C2)C3=O 587433639 SPNBPGAVOUTOHO-QPPBQGQZSA-N 441.483 4.350 0 1 IIAF O=C(CNc1nc2ccccc2s1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657211 QTOMWMCZKMXFFN-UHFFFAOYSA-N 448.454 4.704 0 1 IIAF COc1cccc(O[C@@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1 587657320 YGXPZMWYKZDJEV-AWEZNQCLSA-N 436.414 4.458 0 1 IIAF COC(=O)C[C@@]1(Cc2ccc(F)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587723753 CCPWNALTTJISCM-PRWKNARSSA-N 442.275 4.402 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCC(=O)N2CCCC2)N1 587765550 JXDZOEADWRKFGQ-PEBXRYMYSA-N 447.348 4.213 0 1 IIAF CCn1nc(C)c2c(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)cc(C)nc21 587869066 ABTTUZDHXQCOTL-UHFFFAOYSA-N 444.417 4.042 0 1 IIAF Cn1c(=O)c(C(=O)Nc2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 653799631 XPBQLOMLYBHZLC-UHFFFAOYSA-N 446.417 4.084 0 1 IIAF C[C@@H]1CCCC[C@H]1N1CCC2(CC1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963141955 JZUNYYISJYTPTO-NXHRZFHOSA-N 449.617 4.259 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(CN2CCc3c(cccc3C(=O)NCc3ccccc3)C2)cc1 1772650091 UTVCDZDQWLMWBA-FQEVSTJZSA-N 441.575 4.372 0 1 IIAF O=C(c1cc(C(F)(F)F)no1)N1CCC[C@@H](c2cc3ncc(Br)cc3[nH]2)C1 1857541235 KPJHBUYTLQYYDB-SECBINFHSA-N 443.223 4.352 0 1 IIAF COc1ccc2c(c1)c(C1=CCN(C)CC1)cn2S(=O)(=O)c1ccc2cccnc2c1 1857603469 PDEQDXLELCXPRY-UHFFFAOYSA-N 433.533 4.154 0 1 IIAF CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)C1CCCCC1 2356321521 WANDESKVBBCUPT-PXDATVDWSA-N 442.508 4.143 0 1 IIAF C[C@@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O 13520086 IAIDUHCBNLFXEF-SNRMKQJTSA-N 429.563 4.043 0 1 IIAF COc1ccc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc1OC 66252433 JQHRSQDMLKCGPQ-OUZREKFBSA-N 436.460 4.149 0 1 IIAF Cc1oc(=O)oc1COC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 72113208 ZEABUEMUPVIDPI-UHFFFAOYSA-N 430.840 4.326 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)C1CCCCC1 85595316 WANDESKVBBCUPT-LQPWUELCSA-N 442.508 4.143 0 1 IIAF biogenic,in-vitro O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873891 AREGPFIQHJFWAX-QQJNOOCOSA-N 440.587 4.347 0 1 IIAF COc1ccc(NC(=O)N2CCC3(CCN(C(=O)c4c(F)cccc4F)CC3)C2)cc1 96285165 SXXCEOGXMKLJOX-UHFFFAOYSA-N 429.467 4.134 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4ccc5cc(Cl)ccc54)ccc31)[C@H]1CC[C@H](C2)N1 100633296 ZLASHUVQQKMMEA-CRAIPNDOSA-N 425.941 4.373 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc5[nH]ccc5c4)c3)ncnc12 114348573 DUVRZKNJHQRURL-UHFFFAOYSA-N 436.475 4.074 0 1 IIAF O=C(c1cc2ccccc2o1)N1CCN2C(=O)c3ccncc3[C@@]12c1ccc(Cl)cc1 115093914 VHUHJRFNZCOLES-XMMPIXPASA-N 429.863 4.294 0 1 IIAF CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 118924706 DOMPIYLJQFTRGI-WIXQQYMRSA-N 436.677 4.381 0 1 IIAF OC[C@@H]1CCCN1c1nc(NCCc2ccc(Br)cc2)c2ccccc2n1 139212068 QMNVBGIYXVBPAO-KRWDZBQOSA-N 427.346 4.008 0 1 IIAF O=C(NC1(C(=O)O)CC1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 145630978 PYSUNEQDWHAREQ-KRWDZBQOSA-N 436.489 4.349 0 1 IIAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)c1cccc(Cl)c1 148528321 BFEVOYLOFOVQGZ-SFHVURJKSA-N 428.941 4.275 0 1 IIAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(-c6ccc(O)nc6)ccc5[nH]4)c3N)ccc2[nH]1 150037075 UJNSYJXIQWRZLK-UHFFFAOYSA-N 449.474 4.119 0 1 IIAF Cc1ccc(-c2c[nH]cc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)c2=O)cc1 221482393 JZGVMMDRQJFRTC-JAIQZWGSSA-N 436.471 4.423 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3ccccc3C(C(C)=O)C(C)=O)nc2c1 586880771 BSDSCTPUXMFDCZ-UHFFFAOYSA-N 429.270 4.041 0 1 IIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(Cl)nc3[nH]2)ccc1Cl 586964004 UTOURZKANFJORP-UHFFFAOYSA-N 433.324 4.396 0 1 IIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(Cl)cc(Br)c3[nH]2)s1 587024242 QRYXTUQQSZDGDC-UHFFFAOYSA-N 444.742 4.768 0 1 IIAF OCCc1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587178654 HYZHFSDMNSNBOA-UHFFFAOYSA-N 432.183 4.388 0 1 IIAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2c(F)cnc(Br)c2[nH]1 587198867 UEVCMRSRSJKFAH-UHFFFAOYSA-N 440.276 4.385 0 1 IIAF COc1ccc(-c2noc(C)c2C(=O)c2c(CO)oc3cc(Br)cnc23)cc1 587277032 WPWIVZQRYJAWLP-UHFFFAOYSA-N 443.253 4.286 0 1 IIAF COC(=O)Cc1ccc2c(c1)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1ccccc1OC2 587408297 LLYHFPBDVDNHOW-SANMLTNESA-N 429.472 4.094 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCC(=O)N1CCCC1 587591948 GSMGXPMDRKXXED-JYFHCDHNSA-N 445.471 4.096 0 1 IIAF O=C(c1nnc(-c2ccccc2)o1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655984 KCLAZQWQESKZII-UHFFFAOYSA-N 430.370 4.080 0 1 IIAF COc1ccc(OC)c(-c2nc3c(Br)cnc(Br)c3[nH]2)c1OC 587792546 IXSUQBWWBNSBEB-UHFFFAOYSA-N 443.095 4.176 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(CN3CCOCC3)cs2)N1 587848959 QEXMDVIHVQKWFV-RNODOKPDSA-N 439.394 4.280 0 1 IIAF C[C@H](C(=O)c1ccccc1)[C@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975103 XPZJIWUOMKRJMA-XOGXVMKQSA-N 447.787 4.494 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2nc(Cc3ccccc3)[nH]c2Cl)N1 962995894 PIJDBNDLFOVNEI-SUMWQHHRSA-N 438.261 4.274 0 1 IIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccn(CC3CC3)n2)N1C(=O)c1ccccc1 963449094 POLKDGTZFWGGBH-LADGPHEKSA-N 440.503 4.016 0 1 IIAF CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1ccccc1O2 1772648541 CELKOILEYZKYEN-UHFFFAOYSA-N 439.533 4.353 0 1 IIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(CC4CCCC4)[C@@H](Cc4ccccc4)C3)cc2c1 1857562776 CDXMYPOOPHJAKB-QFIPXVFZSA-N 445.563 4.262 0 1 IIAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCC(Cc2ccccc2)CC1)Nc1ccccc1 2356306278 JKAOXIMCAIJEKW-SLQPCKNISA-N 446.639 4.473 0 1 IIAF C[C@]1(CC=Cc2ccccc2)Oc2cc3oc(C4(O)CCCC4)cc(=O)c3c(O)c2C[C@H]1O 2356567566 ZQCDFJLKUDLUQS-ATIYNZHBSA-N 448.515 4.418 0 1 IIAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)c2ccccc2F)CC[C@]1(C)O 2356613393 KIRQYYKSEAIWRV-VIZSFHNOSA-N 432.561 4.146 0 1 IIAF Cc1cc(C(=O)NCc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)no1 1483393 WOJRZGAQFSZIDL-UHFFFAOYSA-N 448.866 4.320 0 1 IIAF Cn1cc(C2=CCN(CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 3976853 HMBHJNCGAIXIKJ-VWLOTQADSA-N 433.527 4.210 0 1 IIAF COc1cc2nc(-c3ccc(C)c(N4CCN(C)CC4)c3)cc(O)c2cc1-c1cnco1 13487599 AWHJBWFPASUZFM-UHFFFAOYSA-N 430.508 4.331 0 1 IIAF CCCCCCN1CC(=O)N2[C@@H](c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15953678 FHRWWCXTHYMPGJ-BVAGGSTKSA-N 445.563 4.442 0 1 IIAF biogenic NC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N 45336360 FSPFCPLNNWJBMA-UHFFFAOYSA-N 447.441 4.451 0 1 IIAF COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCOCC1 66156652 LNEPMZDEABTAPY-UHFFFAOYSA-N 428.496 4.357 0 1 IIAF in-vitro Cc1ccc(C(=O)NC2(CO)CCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144350696 ZFBHFWMDUSQOHM-UHFFFAOYSA-N 429.520 4.204 0 1 IIAF CS(=O)(=O)c1cccc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1 586924795 AJCOMJWNJXLRJW-UHFFFAOYSA-N 435.221 4.295 0 1 IIAF O=S(=O)(c1ncccc1-c1nc2c(Br)cc(Cl)cc2[nH]1)C(F)(F)F 587127424 UJEBWWYZBKDHPU-UHFFFAOYSA-N 440.628 4.334 0 1 IIAF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1 587198113 GSFJNTJXMJQSEB-UHFFFAOYSA-N 444.557 4.160 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(N4CCCC4)ccc32)[C@@H]1c1ccc(F)cc1 587345332 OSLHJQIVUYMMBO-BVAGGSTKSA-N 444.462 4.338 0 1 IIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548068 MXXDJGOVPXMDOC-APWZRJJASA-N 434.370 4.078 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC3(CCNCC3)Oc3ccccc32)N1 587799559 XWADUNGNIWFLRD-RCDICMHDSA-N 431.349 4.271 0 1 IIAF COc1cc2c(cc1OC)[C@](c1ccccc1CN1CCOCC1)(C1CC1)N(C)[C@@H](C)C2 962621003 AVZQNSMQDKXZDH-UZTOHYMASA-N 436.596 4.066 0 1 IIAF COc1ccc2c(c1OC)[C@@H](c1cnco1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962671058 HZJVPBXLIROOHV-LJQANCHMSA-N 432.398 4.499 0 1 IIAF COc1ccc(-c2nc3cc(C)ccn3c2[C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963016087 CGWYEIDBAYSXRY-DWXRJYCRSA-N 438.531 4.461 0 1 IIAF CCOC(=O)C[C@]1(c2cccs2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963196202 SFFBGSMQAOZWDD-KZULUSFZSA-N 447.862 4.216 0 1 IIAF CO[C@@H]1O[C@H]2c3c(cnc(C(=O)CO)c31)C[C@H](O)[C@@H]1C3=C(C(C)C)CC[C@]3(C)CC[C@@]21C 1772577548 GOSSDHHYVCWSCT-JOONTTLVSA-N 441.568 4.059 0 1 IIAF COc1ccnc2c1ccn2CCn1cc(NC(=O)c2ncoc2-c2cccc(C)c2)cn1 1772606181 QEUDOJMNVNJSLQ-UHFFFAOYSA-N 442.479 4.157 0 1 IIAF O=C1CCc2c(O)ccc(OCCCN3CCN(c4cccc5sccc45)CC3)c2N1 1772607211 VEWLDOIUSVOMEI-UHFFFAOYSA-N 437.565 4.083 0 1 IIAF CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c3ccn4C)c2)cs1 1857588065 MIKAIAGLXSZOCS-UHFFFAOYSA-N 426.523 4.061 0 1 IIAF O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1 1911571612 ZHWIHGQSWVBWRH-ZIIYYELXSA-N 444.019 4.054 0 1 IIAF C[C@]12CC[C@H](OC(=O)[C@@H](N)CCCCN)C[C@@H]1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 263591096 AKICPMVOCVQZRT-APNBETPUSA-N 434.665 4.148 0 3 IIAF CCc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1 3814720 UEMFMDKLHCIEME-UHFFFAOYSA-N 429.851 4.421 0 1 IIAF COc1ccc(C(=O)N2CCC3(CCCN(C(=O)Nc4cccc(F)c4)C3)CC2)cc1 3956180 BELKAXOTZICIMV-UHFFFAOYSA-N 425.504 4.385 0 1 IIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)c1 4052843 FJDJTRZOKDVOGF-JTHBVZDNSA-N 436.533 4.216 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@H]1OC(=O)C=C(C)C 13459322 MUBXKIDUHCCWJE-MKKZQTCBSA-N 426.465 4.393 0 1 IIAF biogenic,in-vitro CCC(=O)N(c1ccccc1)C1(COC)CCN(C[C@@H](OC)c2scnc2C)CC1 27984495 LDPBLXUOCDBXEC-HXUWFJFHSA-N 431.602 4.063 0 1 IIAF COC(=O)/C=C/c1cnc(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28569287 PSXAFJHJMXZHGL-CMDGGOBGSA-N 436.352 4.494 0 1 IIAF O=C(O)c1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)cc1 40859963 OAGRTSABNXXFBS-UHFFFAOYSA-N 442.406 4.481 0 1 IIAF COc1ccc(-c2cn(-c3ccc(O)c(C(=O)OCCCc4ccccc4)c3)nn2)cc1 53312307 DWYYUZXMDXEUPC-UHFFFAOYSA-N 429.476 4.438 0 1 IIAF C[n+]1ccc(Nc2ccc(Sc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21 55840230 WFBJEXPUDMZTRY-UHFFFAOYSA-O 446.596 4.350 0 1 IIAF CC(=O)Oc1cccc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)c1 66264034 IDPRTSJFLKUICA-GLJAUCNMSA-N 434.444 4.057 0 1 IIAF CCNC(=O)c1c(-c2ccccc2)csc1NC(=O)CNCCc1c[nH]c2ccccc12 98208039 HRASOFWPPHBISO-UHFFFAOYSA-N 446.576 4.417 0 1 IIAF in-vitro CCOP(=O)(OCC)[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1 103203728 WHLWRMXWOQNWGN-NRFANRHFSA-N 437.429 4.407 0 1 IIAF CC(C)C[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccccn1 207739016 CVUWGPDHDBKCIS-IBGZPJMESA-N 430.499 4.238 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(C)c(F)c1 261147816 OGKICRQHRWSQRM-IBGZPJMESA-N 426.419 4.290 0 1 IIAF COc1cc2c(c(OC)c1OC)-c1cc3cc([C@@H](C)O)oc3cc1[C@@H](NC(C)=O)CC2 299869158 UBJHCTIKSVBQDZ-XIKOKIGWSA-N 425.481 4.302 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299886471 XFRLXQYMRBYBAW-JFYQVNSESA-N 442.943 4.250 0 1 IIAF CCC(=O)N(C)[C@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 473182997 GHHULKUVNUQNMO-VLZNGSAZSA-N 426.601 4.260 0 1 IIAF O=C1C[C@@H](Cc2nc3c(Br)ccnc3[nH]2)c2c(Br)cccc2O1 587001666 OXAIQLUCTCLWPM-MRVPVSSYSA-N 437.091 4.118 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cc(N)ncc2[nH]1 587141968 GVJWDRWLOJKXTL-SJCJKPOMSA-N 447.898 4.462 0 1 IIAF NC(=O)Nc1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 587241875 KDTHRYJZSJHTMU-UHFFFAOYSA-N 441.900 4.175 0 1 IIAF CCCCc1ncc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1Cc1ccc(C(=O)O)cc1 587430318 GOZSQGSCZICGCD-CLOONOSVSA-N 446.503 4.470 0 1 IIAF COc1ccc([C@@]2(c3ccc(OC)cc3OC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587442628 MDNVLRGMKQYURJ-RLWLMLJZSA-N 432.472 4.412 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(CCC(=O)c1ccc(S(C)(=O)=O)cc1)CC2=O 587490084 WICADNFKYQPRHS-HSZRJFAPSA-N 430.522 4.135 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1c2cnn1-c1ccccn1 587582802 RDANEHLRNZFXOP-RDGATRHJSA-N 425.444 4.166 0 1 IIAF Cc1[nH]c2ccc(F)c(Cl)c2c1N1C(=O)c2ccccc2N/C1=C\N1CCOCC1 587631531 DUSHJWYLQDAXGL-LDADJPATSA-N 426.879 4.472 0 1 IIAF CCOC(=O)C[C@@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587708237 AATPLQKWNFMWLW-XLKFXECMSA-N 448.201 4.469 0 1 IIAF COc1ccc([C@]2(CCn3cncn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587762673 ZIWBLQZQPNASSL-QKKBWIMNSA-N 445.336 4.056 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587797038 LLUSGFSLIOSFTR-JLCFBVMHSA-N 448.332 4.197 0 1 IIAF Cc1oc2c(c1C(=O)O)[C@]1(CC(C)(C)C2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962640047 NIGPOSNQNIYGFZ-UIOOFZCWSA-N 448.519 4.149 0 1 IIAF Cc1cc(Cl)c2nc([C@@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cn2c1 962700298 QLWWVJRTVBGSEG-GOEBONIOSA-N 427.785 4.142 0 1 IIAF CC(C)c1nn(C)c2c1[C@](CC(=O)C(F)(F)C(F)(F)F)(c1ccc(F)cc1)NCC2 962920064 QNLPXRCSBNDMLC-SFHVURJKSA-N 433.396 4.229 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4[C@]4(C[C@H]3[C@@H]1CC[C@@H]2O)NCCc1c(C(=O)O)cccc14 963124013 PELUVVMIFBUXJM-DYIVKHOKSA-N 433.548 4.154 0 1 IIAF CCCN1[C@H](C)Cc2ccccc2[C@@]12CCN(C(=O)OCc1ccccc1)C[C@H]2C(=O)O 963232268 RGUVYEAHJWUPNZ-FRPAHBMMSA-N 436.552 4.282 0 1 IIAF O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)NC1CCCCCC1 1857629647 YMERYPPJQBLKSH-HDLCADABSA-N 442.559 4.108 0 1 IIAF O=C(CSc1nnc(-c2ccccc2)n1-c1cccc(Cl)c1)Nc1nncs1 1911581680 URCYOEQGPNIMEP-UHFFFAOYSA-N 428.930 4.170 0 1 IIAF CC=Cc1cc(OC)c(O[C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC(C)=O)c2)c(OC)c1 2356396078 AEHVJHNZMATJKQ-JLCFBVMHSA-N 446.496 4.180 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 2356580880 DGPZKDQQKGWWSJ-AXNLUTRKSA-N 432.557 4.354 0 1 IIAF CC(C)=CCCC(C)=CCC[C@]1(C)O[C@]2(C[C@H]1O)OC(=O)c1ccc(O)cc1OC2=O 2356674315 CXEHICLYVOSEOG-QDSKXPNFSA-N 430.497 4.177 0 1 IIAF Cc1ccc(-c2noc(CCC(=O)NCC3CCN(Cc4cccc(C)c4)CC3)n2)cc1 4119247 RQLWHPCVXOEZJW-UHFFFAOYSA-N 432.568 4.314 0 3 IIAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc3c(C)cc(=O)oc3c2)c2ccccc21 206032270 YEVCSGZPFRIPRY-XMMPIXPASA-N 442.471 4.216 0 3 IIAF COc1cc([C@@H](c2cccc3ccccc23)N2C(=O)CC[C@H]2C(=O)O)cc(OC)c1OC 1654625 AMDKQPGEPSRORG-CVDCTZTESA-N 435.476 4.031 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4207170 NINUTLWFTDMYCK-FBPBVXOASA-N 442.943 4.250 0 1 IIAF CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C[C@@H](O)C(C)(C)O2 13374423 HTKPKXLWWXOBKB-LJQANCHMSA-N 438.476 4.160 0 1 IIAF biogenic COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)c2cc1OC 13474780 ZWSUFCVOLVLTHS-UHFFFAOYSA-N 449.555 4.299 0 1 IIAF COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3[C@H]2c2ccccc2)CC1 13776801 FKOSGXMANSILLW-AREMUKBSSA-N 427.548 4.063 0 1 IIAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1)C1CCCCC1 33638800 IYKROJAYIRPQSI-XLIONFOSSA-N 437.565 4.037 0 1 IIAF biogenic CCCc1c(OCCCOc2cc(O)c(C(C)=O)cc2CC)cccc1OCC(=O)O 36189745 CIWVPNKIARJXNJ-UHFFFAOYSA-N 430.497 4.421 0 1 IIAF CN(C)C(=O)c1cccc(CSc2cnc(NC(=O)c3ccc(N(C)C)cc3)s2)c1 40565211 VWZPFUCWXLUAGS-UHFFFAOYSA-N 440.594 4.456 0 1 IIAF COc1cc(OC)cc([C@@H]2C3=C(Nc4cc5c(cc42)OCO5)[C@](C)(CC(C)C)NC3=O)c1 40940439 JGSOKKAIBOAGKW-OFVILXPXSA-N 436.508 4.179 0 1 IIAF O=C(CCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 45495513 ZZMCHDUEXCXPDG-DEOSSOPVSA-N 444.506 4.365 0 1 IIAF CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(C(=O)c3ccccc3)CC2)n1 73298369 CQFKLQUZXGLPDN-UHFFFAOYSA-N 445.571 4.299 0 1 IIAF Cc1ccc(CNc2ncnc3c2nc(-c2cccs2)n3CCCN2CCCC2=O)cc1 82179285 OSBPILVJQYBMMW-UHFFFAOYSA-N 446.580 4.488 0 1 IIAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](OC(C)=O)[C@H](C)[C@H](C)C2 85832712 FQRABLUDNBDAFZ-ZSMADZGOSA-N 444.480 4.246 0 1 IIAF O=C(Cc1cnn(CCN2CCCCC2)c1C(F)(F)F)NCc1ccc(F)cc1Cl 95566119 RKERPNWAGMSJCQ-UHFFFAOYSA-N 446.876 4.039 0 1 IIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21 95877465 OJNVVVREYXOLJU-IHLLOCCUSA-N 438.524 4.031 0 1 IIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@H](CO)N3C)cc1 95878357 FXDRAHOXODMIGJ-WSHBGFIESA-N 442.559 4.305 0 1 IIAF COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3Cc2ccc(Cl)cc2)cc1 95894555 JBDQNBWFIJYPAM-ISJGIBHGSA-N 448.950 4.338 0 1 IIAF COc1ccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3ccc(OC)cc3)cc2)cc1 100101792 OVNINWICWYXMBY-LNWKWYTESA-N 429.520 4.343 0 1 IIAF CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccc(Cl)cc3)c2c1)C(=O)OCC 103126443 IPOUWTDWNVCLSM-UHFFFAOYSA-N 440.887 4.449 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)[C@@H]1CCC[C@@H](C2)N1 113222352 MWGKSGPEKQFXKG-RXVVDRJESA-N 426.520 4.043 0 1 IIAF COCCNC(=O)c1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2c1 113656412 MYLUEKSBIRDYJU-UHFFFAOYSA-N 440.547 4.382 0 1 IIAF COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1C 115733049 SYBQZHYYLIOKGS-UHFFFAOYSA-N 425.506 4.093 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)[C@@]12CCCC3(COC3)[C@@H]1COc1c(F)ccc(F)c12 209454615 OHQWUKZYZSMZAC-UWJYYQICSA-N 440.895 4.497 0 1 IIAF Cc1cc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1Br 586928913 LTFWZTFECUUQPD-UHFFFAOYSA-N 428.739 4.108 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(C)nc(C)cc3[nH]2)c1 586931160 XDJKOTMAXJBXOA-UHFFFAOYSA-N 441.601 4.263 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2cccc(Cl)c2[nH]1)c1ccc2c(c1)OCCO2 586950467 WWHIPFUOVDSIMG-UHFFFAOYSA-N 441.896 4.455 0 1 IIAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2c(Br)ccc(Br)c2[nH]1 586961142 FXHXKFQUGKPXNW-RXMQYKEDSA-N 445.140 4.019 0 1 IIAF CCS(=O)(=O)c1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1 586998614 MEIMSUSNBPGSLJ-ZZXKWVIFSA-N 435.299 4.018 0 1 IIAF CCN1C(=O)C[C@@H](c2nc3ccc(CN4CCOCC4)cc3[nH]2)[C@@H]1c1ccccc1Cl 587060812 GIRMXMIWLSNTIX-JPYJTQIMSA-N 438.959 4.126 0 1 IIAF FC(F)(F)c1cc(C2CC2)n(Cc2nc3cccc(I)c3[nH]2)n1 587119224 RKRDENLNUZUNBQ-UHFFFAOYSA-N 432.187 4.309 0 1 IIAF COc1cc2c3c(c1)O[C@@](CCCCC1OCCO1)(Cc1ccc(F)cc1)[C@@H](C2)C3=O 587427165 HEOUGCZADQJRRM-CPJSRVTESA-N 426.484 4.497 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C(=O)c4cc(OC)ccc4O[C@H]1c1ccccc1)[C@@H](C2)C3=O 587454995 HKXQYAYRJJJBIR-CNVLFFCLSA-N 428.440 4.207 0 1 IIAF CC(=O)Nc1cccc([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587741444 NEHWIWUVPAQROO-RZPAJPLTSA-N 446.364 4.400 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805117 GPVVHWDIDRRDCN-ZSEKCTLFSA-N 434.305 4.072 0 1 IIAF COc1ccc(/C=C\Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c(OC)c1 587928353 AODHLECQTLSIGL-ARJAWSKDSA-N 426.416 4.130 0 1 IIAF CNC(=O)c1ccccc1OCCCCN1CCN(c2cccc(Cl)c2Cl)CC1 653867769 NKLJRTBAAHTPMW-UHFFFAOYSA-N 436.383 4.334 0 1 IIAF COc1cccc(OC)c1[C@]1(CCC(=O)O)c2cccc(F)c2CCN1[C@H]1CCSC1 962710139 PKKNQTPJZPTCOG-FYSMJZIKSA-N 445.556 4.315 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](c2ccncc2)([C@H]2CCSC2)N1 962925305 QHMKJNUXILINHE-VVMVZBAXSA-N 448.544 4.175 0 1 IIAF COc1ccc2c(c1)OC(=O)[C@@H](c1ccccc1)[C@]21NCCc2c(OC)ccc(Cl)c21 963258678 PYCRZBBUSYYARH-RCZVLFRGSA-N 435.907 4.449 0 1 IIAF FC(F)(F)c1cccc(CCNC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c1 1772634272 IFPBVNDZBIKCOL-UHFFFAOYSA-N 428.462 4.483 0 1 IIAF Cn1cc(-c2ccc3nc(NC(=O)c4ccccc4F)cn3n2)c(-c2ccc(F)cc2)n1 1772639027 WNFSWGREHBGGMF-UHFFFAOYSA-N 430.418 4.327 0 1 IIAF COc1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1 1857612664 RZBBJXQMRUUURU-UHFFFAOYSA-N 430.599 4.006 0 1 IIAF O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3cccc(Cl)c3)cc2)C1 1857637685 ARJINKAOWIHWIP-QGZVFWFLSA-N 447.966 4.387 0 1 IIAF CSc1ccccc1C(=O)[C@H]1CCCN(Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 13596450 DFKCKOFQOFLWAQ-IBGZPJMESA-N 435.593 4.301 0 3 IIAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@@](C)(C(=O)NCc2cccc(Cl)c2)O3)c1 61903230 WCKCCWNWMJSXDE-DEOSSOPVSA-N 435.911 4.370 0 3 IIAF CCc1ccc2nc(N3CCC(C(=O)NC[C@@H]4COc5ccccc5O4)CC3)sc2c1 4757388 URGWVHOFPQTOLB-GOSISDBHSA-N 437.565 4.031 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2C[C@H]3OC(=O)C(C)=C3[C@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]1C 13486234 GNUFDZISEWLEOG-ZXUBXKDRSA-N 430.541 4.440 0 1 IIAF in-man CCCCN(CC)c1nc(C)nc2c1nnn2-c1ccc(C(C)=O)cc1Br 13794957 LHACSQFSEYJMAB-UHFFFAOYSA-N 431.338 4.110 0 1 IIAF C[C@@H](NC(=S)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 14973345 DEJBDWNJCXYNAW-CQSZACIVSA-N 437.606 4.220 0 1 IIAF in-vitro COc1cc2c(cc1OC)[C@H](CN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 27889949 PEVWXJWNPJTIKL-QFIPXVFZSA-N 436.474 4.159 0 1 IIAF CCN1CCN(c2cccc3c2[C@H]2CCC[C@H](c4ccc(OC)c(OC)c4)N2C3=O)CC1 45245011 XXLZOSHJTIIOHX-IFMALSPDSA-N 435.568 4.268 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@H](CO)N3)c1 95877509 NAHSBUWEIGQZNI-IEZKXTBUSA-N 432.495 4.491 0 1 IIAF C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O 96178414 PGQZLXAQNFHWTD-AFMDSPMNSA-N 447.535 4.019 0 1 IIAF CC(=O)c1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1 96274041 XMNPBSXMOQZAJK-UHFFFAOYSA-N 443.507 4.327 0 1 IIAF CN1CCN(C(=O)NCc2cccc(-c3cccc(-c4cc5c[nH]ccc-5n4)c3O)c2)CC1 101046878 FGQLIJAEXRJEBP-UHFFFAOYSA-N 441.535 4.011 0 1 IIAF O=C(OC[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12)c1ccccc1 104272759 NUFDHWUEKBIADG-IIDPUWFRSA-N 444.524 4.089 0 1 IIAF O=S(=O)(c1ccccc1)N(CCN1CCOCC1)c1sc2ccccc2c1Cl 115230799 JOHAUVZPAHANFL-UHFFFAOYSA-N 436.986 4.082 0 1 IIAF COc1ccc(Cl)c(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 167787793 LBNFRUBUXAUWEI-LSDHHAIUSA-N 445.821 4.090 0 1 IIAF Cc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)c1 225995761 YBKVGRQSYAWVKA-GFCCVEGCSA-N 435.837 4.402 0 1 IIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cccc(OC(F)(F)F)c2[nH]1 586953359 MTIPNXWFJOKZAC-UHFFFAOYSA-N 440.428 4.386 0 1 IIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5ccnc(C)c5[nH]4)[nH]c23)cc1 586953435 OMPHCFKOUVPZCE-UHFFFAOYSA-N 433.493 4.224 0 1 IIAF CCCn1cnc2cc(-c3nc4ccc(C(=O)N(C)C)cc4[nH]3)cc(Br)c21 587003315 IKTSWKVBRMAJES-UHFFFAOYSA-N 426.318 4.454 0 1 IIAF COC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1 587167748 RENSUJFLADRHMY-UHFFFAOYSA-N 431.470 4.018 0 1 IIAF CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@@H]2Cc3c(nc4cccc5c4c3CC5)[C@@H]2C1 587214389 YUFBCFFEHSTHNO-PCFXRAJBSA-N 430.548 4.315 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(C(=O)O)[nH]c4ccc(Br)cc14)[C@@H](C2)C3=O 587420643 YMNZNOLHBWZNHM-HXPMCKFVSA-N 428.238 4.126 0 1 IIAF CS(=O)(=O)c1cccc(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606702 IVHKWFMPUSIFMD-GHTZIAJQSA-N 430.865 4.152 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)ccc2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587736144 ZAGRJRZJKQIJEN-GIPWTMENSA-N 440.284 4.077 0 1 IIAF COC[C@H](C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C 653729569 CTQOZEIGTIPVLX-BWGWWIJQSA-N 431.479 4.387 0 1 IIAF CCOC(=O)C[C@]1(c2cccc(OC)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962723242 ZZSAHBZCYOBNOV-KOSHJBKYSA-N 429.557 4.395 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C[C@H](NC(=O)C(F)(F)F)c3cccc(OC)c32)N1 962946560 HVYCBCVAISSZBM-UTAGQHFDSA-N 443.469 4.468 0 1 IIAF COc1cccc2cc3c(nc12)[C@H](c1ccc(-n2cccn2)c(Br)c1)NCC3 963049907 WEVSRRBOYPQZHR-NRFANRHFSA-N 435.325 4.427 0 1 IIAF Cc1nccc(C(=O)Nc2cccc([C@@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)n1 1772602929 ABTMEKLDDFJOTC-GOSISDBHSA-N 449.599 4.259 0 1 IIAF COc1cc(C(=O)c2cccc(-c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC 1857609624 XZQRRLAMKSTHRP-UHFFFAOYSA-N 439.464 4.031 0 1 IIAF N=c1nc(-c2ccccc2CO)[nH]c(=NCCCCc2ccc(Oc3ccccc3)cc2)[nH]1 1857619490 OEBVECLLKSZPHO-UHFFFAOYSA-N 441.535 4.092 0 1 IIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)O 2356549029 OTZRAYGBFWZKMX-HBMCJLEFSA-N 439.618 4.311 0 1 IIAF COc1ccc(OC)c(NC(=O)[C@@]2(C)CCN2C(=O)C2(c3ccc(Cl)cc3)CCC2)c1 61925823 LCGGVFIWOUDQKW-HSZRJFAPSA-N 442.943 4.409 0 3 IIAF CC(=O)O[C@H]1C[C@H]2[C@@](C)(CC[C@H]3[C@](C)(CO)CCC[C@@]32C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C 15194810 GVCVRMALVUNKBH-ZYVNGLMHSA-N 446.628 4.461 0 1 IIAF C[C@H](Oc1ccc(Oc2ccc3ccc(I)cc3n2)cc1)C(=O)O 26838810 YRYQEWQZROWEET-NSHDSACASA-N 435.217 4.484 0 1 IIAF O=C(O)c1cccc([C@@H](SCCNS(=O)(=O)c2ccccc2)c2ccccc2)c1 27089844 RRGAYLJKOVZESE-NRFANRHFSA-N 427.547 4.186 0 1 IIAF COC(=O)CCc1cnc(C(C)C)n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 28568026 DGEBBEBLKPMGAN-UHFFFAOYSA-N 438.368 4.414 0 1 IIAF CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C(=O)C[C@@]1(C)CC 36222639 GOVCKLDFCNZSSA-GLISRPLSSA-N 445.523 4.129 0 1 IIAF COc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(N)c2cc1OC 82131847 RHQINAFMUIAGGF-UHFFFAOYSA-N 448.548 4.485 0 1 IIAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(NCc2ccccc2)nc1-c1ccco1 82142757 ARIRJKWEZNGDAY-UHFFFAOYSA-N 428.448 4.007 0 1 IIAF COCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@H]([C@H]2C)C3(C)C)c(-c2ccccc2F)n1 105178149 HWFBPLASYLDJKH-CWLMSFPYSA-N 426.536 4.142 0 1 IIAF Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n([C@@H]3CCC(F)(F)C3)n2)cc1Cl 146474920 ADEIRETUHWLJGQ-OAHLLOKOSA-N 437.922 4.119 0 1 IIAF CCN(Cc1ccc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)cc1)C(C)=O 147815975 BVAFINNOTQEZQY-VGOFRKELSA-N 431.536 4.174 0 1 IIAF CCc1ccc(-c2nc(C(N)=O)c(-c3ccc(N4CCNC(C)(C)C4)cc3)o2)c2cc[nH]c12 205430580 DUKZDMUZDDNVFF-UHFFFAOYSA-N 443.551 4.339 0 1 IIAF COC(=O)c1ccc(Oc2ccc3[nH]c(-c4ccc(NS(C)(=O)=O)cc4)nc3c2)cc1 586951348 XHPDXSSDJFERKS-UHFFFAOYSA-N 437.477 4.180 0 1 IIAF O=C(c1cc(Br)ccc1F)c1c(CO)oc2cc(Br)cnc12 587275907 HOHBHLWGMWTSEB-UHFFFAOYSA-N 429.039 4.215 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cc3c(cc1OCc1nc(C)no1)OCO3)CC2=O 587481527 GJISVVSBQLUCOE-IBGZPJMESA-N 438.436 4.050 0 1 IIAF Nc1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587581351 WAJFJBGECZEMFQ-HOFKKMOUSA-N 435.435 4.424 0 1 IIAF COc1ncc(Br)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587684220 OXTMGDDJSOISRI-GLEZIHRCSA-N 430.115 4.378 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Nc2cccnc2Cl)N1 587704214 ISFBTWQAPWXREZ-YPMLDQLKSA-N 426.717 4.415 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cncc(I)c2)N1 587731131 HKAJULVFDDXZMU-AYVTZFPOSA-N 447.089 4.211 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3C[C@H]2CN3C(=O)OC(C)(C)C)N1 587767416 JBOFMCFZSCIEKC-MCOIJGOFSA-N 425.342 4.347 0 1 IIAF CCOC(=O)C[C@@]1(c2sc(C)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587855597 WWWUORUNLVCGIW-APBUJDDRSA-N 441.366 4.393 0 1 IIAF O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)n1nc2cc1Oc1ccc(F)cc1-2 587876334 QZMOYVVDYJGTJV-UHFFFAOYSA-N 441.465 4.346 0 1 IIAF COc1cc([C@H]2NCCc3ccc(F)c(C)c32)ccc1OCC(=O)NC1CCCCC1 962294162 ASJKPOHXPWWHAC-RUZDIDTESA-N 426.532 4.206 0 1 IIAF Oc1ccccc1-c1nc(Nc2ccc(OCCN3CCOCC3)cc2)c2ccccc2n1 1772582964 RSPHXMLCSPIQAM-UHFFFAOYSA-N 442.519 4.457 0 1 IIAF CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1CCCC(=O)O 13125842 WICXESXIFJBBJC-OAQYLSRUSA-N 442.899 4.289 0 3 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)NCCc2ccccc2F)cc1 770010 VMJCCOPCZIBMJN-ZCYQVOJMSA-N 431.511 4.342 0 1 IIAF COc1ccc(-c2oc3c(OC)c(Cl)c(OC)c(OC)c3c(=O)c2OC)cc1OC 13386178 YMQQCBFLPJFYJI-UHFFFAOYSA-N 436.844 4.165 0 1 IIAF endogenous,in-man O=C([C@H](c1ccccc1)C1CCCC1)N1Cc2ncn(Cc3ccccc3)c2C[C@H]1CO 13446934 NVFZUNWPVQAWLB-JYFHCDHNSA-N 429.564 4.151 0 1 IIAF COc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)NC(C)(C)C)=C2 13553854 LSMMOUVNYLZXNL-OAQYLSRUSA-N 427.497 4.153 0 1 IIAF O=C1CCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26670832 YWYGXPHDDJVFRM-VWNXMTODSA-N 441.978 4.296 0 1 IIAF Cc1cc(-c2ccco2)n(-c2ccc3c(c2)nc(COc2ccc(C(=N)N)cc2)n3C)n1 33989348 YDKBKAZNGDOLJA-UHFFFAOYSA-N 426.480 4.190 0 1 IIAF Cc1cc(-c2nc(-c3sc(C)c4c3C[C@@H]3[C@H]4C3(C)C)no2)cc(C)c1OC[C@@H](O)CO 36478400 PADINSMRACGWMQ-KVSKMBFKSA-N 440.565 4.418 0 1 IIAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(CN)cc1 38335504 NWWGASAIFNYQIF-UHFFFAOYSA-N 449.295 4.283 0 1 IIAF Cc1cccc2[nH]c(-c3ccc(-c4cccc(NC(=O)CN5CCN(C)CC5)c4)s3)nc12 45230941 UZJJCWUEXZKVLC-UHFFFAOYSA-N 445.592 4.453 0 1 IIAF COc1ccc2c(c1)C[C@@H](c1nc3c(OCCCO)cc(-c4ccncc4)cc3[nH]1)CO2 49066924 STPFGQURZYCKNK-LJQANCHMSA-N 431.492 4.113 0 1 IIAF O=C(c1cc([C@](O)(c2ccc(Cl)cc2)c2cccnc2)ccc1Cl)N1CCOCC1 72102934 BZXWQFICWNOCOS-HSZRJFAPSA-N 443.330 4.145 0 1 IIAF C[C@@H](CNC1CCC1)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72180006 XWBMANYPQKGJFZ-ZBEGNZNMSA-N 435.412 4.426 0 1 IIAF Cc1cc(C)nc(N2C(=O)CS[C@H]2c2c(Br)cncc2Br)c1 73161659 OQPPGIBUUBDKGK-HNNXBMFYSA-N 443.164 4.397 0 1 IIAF CCCCN(CCCC)CCNC(=O)[C@H](C)NC(=O)c1csc(Nc2ccccc2)n1 82083591 VWJFEHVHLYCEJG-SFHVURJKSA-N 445.633 4.023 0 1 IIAF C[C@H](CNc1ncnc2c1nc(-c1ccoc1)n2CCCN1CCCC1=O)c1ccccc1 82188206 YSZJQCPFBIREMU-GOSISDBHSA-N 444.539 4.314 0 1 IIAF COc1cc([C@@H]2c3cc4c(cc3C(=C(C)C)[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC 95555774 JWJRWBXUKHGZKS-ZGNKEGEESA-N 438.476 4.169 0 1 IIAF Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)CNC1CC1)c1cccc(F)c1 95572213 PBDSVANVNNGOSD-VWLOTQADSA-N 437.559 4.409 0 1 IIAF COc1cc(OC)c(OC)cc1CNc1ccc(C(F)(F)F)c(O[C@H]2CCN(C)C2)c1 95601409 DTWIWPLNCJRJGN-INIZCTEOSA-N 440.462 4.426 0 1 IIAF COc1cc(/C=C/C(=O)Nc2ccc(C)cc2N)ccc1OCC(=O)Nc1cccc(F)c1 96938650 QEWSKOASAAZGSD-DHZHZOJOSA-N 449.482 4.394 0 1 IIAF Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3CCC(C)C)nc1 142232722 HNBMXRXUZXPWRO-UHFFFAOYSA-N 428.540 4.481 0 1 IIAF COc1cc(S(C)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C(C)C)ccc1F 150120861 ATANXXIRELYOTO-UHFFFAOYSA-N 440.500 4.292 0 1 IIAF O=C(O)COC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)c2ccccc2)[C@H]2CCC[C@H]21 208786476 GKESZSTUPZONQP-UNWVZKJWSA-N 434.492 4.242 0 1 IIAF Cc1nc(CC(=O)Nc2cccc(CN3CCC(C(=O)NC(C)(C)C)CC3)c2)c(C)s1 210638441 YIKXIRZZHOYOGP-UHFFFAOYSA-N 442.629 4.068 0 1 IIAF Brc1cc2c(cc1/C=C\c1nc3ccc(CN4CCOCC4)cc3[nH]1)OCO2 586998358 IGZWJRGSUVPZPV-RQOWECAXSA-N 442.313 4.057 0 1 IIAF Fc1cc2c(c(Cc3nc4c(Br)cnc(Br)c4[nH]3)c1)OCOC2 587171208 JHXSMIFOXHPDIM-UHFFFAOYSA-N 443.070 4.079 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(F)c(-c3noc(Cn4ccnc4C)n3)c1)O2 587380634 BDYMWZLMIWUSFO-FQEVSTJZSA-N 433.443 4.026 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@@H](C)N1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O 587437898 LYGBJKHOWDEYCF-BIAONLRJSA-N 439.467 4.023 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OCC(=O)N(CC)CC)cc1)CC2=O 587467538 FAVRUSXWOFYMCW-RUZDIDTESA-N 425.525 4.473 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc3c(c1)OCCCO3)CC2=O 587493757 VQYTYKRYHLNRQR-XMMPIXPASA-N 426.465 4.232 0 1 IIAF O=C(O)C1=COc2ccc(Cl)cc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587552124 NQKZZYMQLAVMRI-XXBNENTESA-N 436.803 4.264 0 1 IIAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1Cc1ccccc1 587579295 DAVIYFWSIWLJRU-PXDATVDWSA-N 427.460 4.217 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582358 OTHIJSGHJNOPOU-OFNKIYASSA-N 429.432 4.324 0 1 IIAF CC(=O)N/C(=C\c1ccccc1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656396 ZHECSAKWDPXSOI-UUYOSTAYSA-N 445.425 4.159 0 1 IIAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587703820 HCGLQRYIPAJIEH-XLFHBGCDSA-N 448.258 4.195 0 1 IIAF COC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802346 LKPYCEZYKDETRP-WSVYEEACSA-N 431.305 4.329 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587841962 SPNBUSJOROSHGW-GMBROJJHSA-N 446.382 4.032 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12C=C(Br)CCC2 963134159 CWDXCGATJNCBTF-SJCJKPOMSA-N 429.336 4.048 0 1 IIAF C[C@@H](CC[C@H]1OC[C@@H]1C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356382895 RGPNYVBWRHBEEH-GZXHBQFMSA-N 434.661 4.399 0 1 IIAF COc1ccc(C=C2OC(=O)[C@@H](Cc3cc(Cl)c4c(c3)OCO4)[C@]2(O)C(C)C)cc1 2356452666 YYPUQBCQRSMSKU-UZUQRXQVSA-N 430.884 4.221 0 1 IIAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](OC(=O)c3ccccc3)C[C@H]1[C@]2(C)COC(=O)c1ccccc1 2356557955 HQFCVAAMYQGEMK-QYGAUKOWSA-N 436.504 4.437 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)N1CCCCC1 5596566 MYOJCOVWLGCKIS-QFIPXVFZSA-N 439.556 4.109 0 1 IIAF CC1(C)C[C@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O 13487675 JHLKLBNQQLKWOW-KRWDZBQOSA-N 426.513 4.166 0 1 IIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ccc(C(=O)O)cn1 13832871 ARJAPKUKPNZUTJ-UHFFFAOYSA-N 428.496 4.434 0 1 IIAF O=C(O)COc1ccc(Cc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1 29131651 XUITYTKWUCWVPD-DEOSSOPVSA-N 439.939 4.260 0 1 IIAF CC(C)N(C)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1 71329211 IXOFSVWMUOLBKT-SJORKVTESA-N 439.478 4.234 0 1 IIAF O=C(NC1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1ccc(F)cc1 72184873 NXMOJJFAOXKJGH-QFIPXVFZSA-N 442.897 4.392 0 1 IIAF COC(=O)[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(C)C 82070385 OMMLRUGMSOKBOS-ZDUSSCGKSA-N 438.324 4.307 0 1 IIAF O[C@@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 95589858 YJBMHZPKGPGZOZ-QGZVFWFLSA-N 429.775 4.204 0 1 IIAF OC[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(Cc3cccnc3)CCCCN12 95874893 FNQVOPRGVFUXJB-ZONZVBGPSA-N 431.555 4.312 0 1 IIAF O=c1cc(O)n(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n1C1CCCC1 96270107 VFBFNMVILOKNNX-UHFFFAOYSA-N 436.352 4.111 0 1 IIAF CCCCCC(=O)NCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F 102213610 KIJYFUKHQVMUKY-UHFFFAOYSA-N 433.430 4.238 0 1 IIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1csc(-c2ccc(Cl)cc2)n1 103280966 DJCJNWKEZCIACY-GOSISDBHSA-N 432.929 4.434 0 1 IIAF CC(C)CN(Cc1cc(F)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1ccccc1 114097146 QQUFVSPNAKDAEF-LJQANCHMSA-N 428.548 4.398 0 1 IIAF C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2cc(Cl)ccc2Cl)C1 116975847 LQVQFLVRGFFRQS-GFCCVEGCSA-N 448.354 4.366 0 1 IIAF O=C(O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(CC1CC1)c1ncc(Cl)cn1)CC2 118879087 OKZQVRNVEVSFEU-INIZCTEOSA-N 428.895 4.082 0 1 IIAF COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NCc2cnc[nH]2)cc1-c1ccccc1C 141802605 JXEKQPYTJAWNTO-QHCPKHFHSA-N 434.540 4.315 0 1 IIAF CC(C)(C)OCC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166641093 CDJMMAQEDPBEGO-UHFFFAOYSA-N 434.540 4.060 0 1 IIAF Cc1ccc(-c2noc(C3CC(n4cccn4)C3)n2)cc1NC(=O)c1cnc2ccccn12 206117294 SRAWMPUQNJCKKF-UHFFFAOYSA-N 439.479 4.260 0 1 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1 299884988 UTUDWGMDJQRFEI-UHCVVMIDSA-N 449.595 4.388 0 1 IIAF CN1CCC(n2cc(-c3cnc4[nH]cc(C(=O)c5ccc(CO)cc5Cl)c4c3)cn2)CC1 473089544 RNUSQJPABDFZQP-UHFFFAOYSA-N 449.942 4.070 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587113693 SHMWBRSLSGLIBR-FQEVSTJZSA-N 431.393 4.306 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330279 BGWBIJNKQVQNNS-YKSBVNFPSA-N 439.439 4.466 0 1 IIAF O=C1C[C@]2(C[C@H](Cc3ccccc3)N1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350116 WUEUIYCTOFYJPF-LNXUECGXSA-N 431.463 4.150 0 1 IIAF COCCOCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587597282 QNLHZGFRUHBXBE-WIOPSUGQSA-N 436.460 4.137 0 1 IIAF COc1ccc(CN2CC[C@]3(CC2=O)N[C@H](C)Cc2cc(Br)c(F)cc23)cc1 587769191 NEAWYIRKLXBROW-JLCFBVMHSA-N 447.348 4.149 0 1 IIAF CCOC(=O)COc1cccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587796995 UYBOELOXWZFSMT-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccn2S(=O)(=O)c2ccccc2)N1 587840691 MLXNIGLCABBAEN-ZUOKHONESA-N 449.345 4.250 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)NC(C)C)cc3)C2)c1F 1772605202 FMIRTPCFBJUUFH-FXAWDEMLSA-N 428.552 4.328 0 1 IIAF CCOc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 1857553735 JFGYOUFIVHGSCX-VWLOTQADSA-N 432.564 4.185 0 1 IIAF COc1ccc(NC(=O)c2cnc(SC)nc2-c2ccc(OC)c(OC)c2)cc1OC 1857649984 BGDLOKQZIKRXOD-UHFFFAOYSA-N 441.509 4.152 0 1 IIAF Cc1cc(=O)c2c(o1)O[C@]1(C)C[C@H](O)[C@@H]3[C@](C)(CC[C@@H]4C(C)(C)[C@H](O)CC[C@]43C)[C@H]1C2 2356872504 YZKUFEKNHFVINC-SXDRSIRFSA-N 430.585 4.242 0 1 IIAF CCOc1ccccc1-c1onc(-c2ccc(OC)cc2)c1C(=O)N[C@H]1CCCC[C@@H]1O 773897 CWWVJKNCCIYFEL-PMACEKPBSA-N 436.508 4.449 0 1 IIAF CCN(C(=O)C1=C(C(=O)NCc2ccc(C(=N)N)cc2)CCC1)c1cc(Cl)ccc1C 13493942 DUFXNSTYJDHYKJ-UHFFFAOYSA-N 438.959 4.082 0 1 IIAF CCCC(=O)c1c(O)c(C)c(OC)c(Cc2c(O)c(C)c(O)c(C(=O)CC)c2O)c1O 14587076 FZXAAIYJVJNFNS-UHFFFAOYSA-N 432.469 4.006 0 1 IIAF biogenic CCC(C)(C)NC(=O)c1coc([C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 29212104 SKCVVIVPLRIUJX-UFGBVDADSA-N 440.540 4.114 0 1 IIAF O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)OCc1ccccc1 29481854 IIZDGDGVLCDGEG-QFIPXVFZSA-N 427.439 4.182 0 1 IIAF COc1ccc(CN2CCN([C@@H](c3ccccc3OC)[C@H](O)c3ccccc3)CC2)cc1 39238994 LEMLVVIAHJNKGQ-RRPNLBNLSA-N 432.564 4.296 0 1 IIAF Cn1ccc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2c1=O 39830076 CVMRJJLVIWWJTQ-UHFFFAOYSA-N 433.577 4.344 0 1 IIAF O=C(O)Cn1cc([C@@H]2c3ccccc3S(=O)(=O)N2Cc2ccccc2)c2ccccc21 49110576 QXORAEIGNFTMHP-DEOSSOPVSA-N 432.501 4.020 0 1 IIAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCc3ccccc3Cl)c2cc1OC 82131418 ARITZNQOYBKXEX-HNNXBMFYSA-N 442.947 4.121 0 1 IIAF OC[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(Cc3ccccn3)CCCCN12 95874291 AJQBEYUJIHHKLX-VJGNERBWSA-N 431.555 4.312 0 1 IIAF CC(C)c1cc2c3ccccc3nc-2c(O)n1CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C 100729438 WPHGJBGLRVSMEG-SFHVURJKSA-N 435.446 4.242 0 1 IIAF O=C(NC1(c2ccccc2)CC1)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1 101694785 YOOLXKXFWTXRHM-BGYRXZFFSA-N 441.535 4.017 0 1 IIAF CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 103205136 KHHGZSWLDAPGDU-UHFFFAOYSA-N 441.962 4.431 0 1 IIAF CC(=O)Nc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1 113393604 XPKPYGSHMFOUGS-UHFFFAOYSA-N 438.495 4.060 0 1 IIAF CN1CCO[C@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2O)C1 115598968 XYNKEFOTYHJQFS-ZDUSSCGKSA-N 435.311 4.095 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3nccc4occc34)c2)c2cncnc21 169707920 GFNOHBRNBXISSW-UHFFFAOYSA-N 426.436 4.032 0 1 IIAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC(C)(C)N(S(C)(=O)=O)CC3)cc12 226066134 MLBSBKLYMWPTOA-UHFFFAOYSA-N 429.517 4.205 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)O[C@]12CC[C@@](C)(CO)O2 255256478 OTVKODSLMTVIMI-YYOGYJHTSA-N 444.612 4.008 0 1 IIAF N[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(F)cn2)CC1 261101995 GOHIQSAHGXOXKE-WKILWMFISA-N 433.959 4.456 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cncc(Cl)c2[nH]1 586956824 VAADNRYQBNVAAE-UHFFFAOYSA-N 440.912 4.038 0 1 IIAF Cc1cc2[nH]c(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)nc2c(C)n1 586962952 CRAAPHRBCUKBMD-UHFFFAOYSA-N 426.933 4.359 0 1 IIAF COc1ccc(NC(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c(OC)c1 586988737 PAKWSZAVKNVQEM-UHFFFAOYSA-N 440.455 4.350 0 1 IIAF CCOC(=O)CC[C@H](C(=O)OCC)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586989434 IQTIHCFHCVMDMD-INIZCTEOSA-N 433.460 4.142 0 1 IIAF COc1cc([C@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccn1 587342001 YCQHUJPNMIPABQ-VWNXMTODSA-N 437.423 4.054 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccncc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350596 XJDBOMCEPVSUSP-CLLDFNAGSA-N 447.462 4.306 0 1 IIAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)CC(=O)c2cc(C)cc(N)c2O1 587371130 IIGBRKHNOAOIQJ-NRFANRHFSA-N 443.297 4.245 0 1 IIAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575122 AWCDMFYMLAPXBF-NLFFAJNJSA-N 448.475 4.433 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2cnccc2N(C)C)(C(F)(F)F)N1 587709004 HDGCFJIJBHWGQS-DYZYQPBXSA-N 432.259 4.389 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CC[C@H]2F)N1 587740522 XSLKQPNGMGEPCU-FRGNPEFRSA-N 431.321 4.297 0 1 IIAF CC(=O)Nc1ccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587743574 XEDPQVAKKTUEHS-NRYQGRDJSA-N 446.364 4.400 0 1 IIAF COc1nc(N2CCCC2)ccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587764945 HPHOSVXPLZMSNX-ASSNKEHSSA-N 434.353 4.390 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587776710 YJEWDVFHLHBXPG-HKRMSWLHSA-N 425.342 4.205 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587812530 ZVWZSBFPZPIPJM-AMNFHVAFSA-N 434.305 4.337 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncnc2c1cnn2-c1ccccc1 587869321 GNUSJGBSYPBRFR-UHFFFAOYSA-N 437.385 4.091 0 1 IIAF COCCCN1CCc2ccc(OC)cc2[C@]1(C)C12C[C@H]3C[C@@H](CC(C(=O)O)(C3)C1)C2 961316832 CVKHWLLHHHNZFI-CGSNFFISSA-N 427.585 4.476 0 1 IIAF O=C(O)c1cc(Cl)c([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c(Cl)c1 962626562 BVFYOZANSLWNBH-AVRDEDQJSA-N 445.302 4.428 0 1 IIAF Cc1ncc([C@@H](CNC(=O)c2c(Cl)ccc(F)c2Cl)N2CCC(F)(F)CC2)cn1 1772577371 AXGMSNUKRWJXFR-OAHLLOKOSA-N 447.288 4.433 0 1 IIAF CCC[C@H](C)COc1ccc([C@@H](NC(=O)Cc2cc(OC)ccc2OC)C(=O)OC)cc1 1772621547 VKKBNZAXOMJNRY-BXKMTCNYSA-N 443.540 4.092 0 1 IIAF CCCCSC(=O)c1c(O)c2c(c3c1O[C@@H]1OCCC[C@@H]1C3)O[C@@H]1OCCC[C@@H]1C2 1857636355 DXDQELPHUDZMJP-BYEMQEMPSA-N 434.554 4.441 0 1 IIAF CCOc1ccc2c(c1)OC(N)=C1C(=O)N(CCc3ccc(Cl)cc3Cl)C(=O)C[C@H]12 1857760999 AODSTWJJAZEPSX-INIZCTEOSA-N 447.318 4.040 0 1 IIAF CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@H]2CN(C(=O)c3ccc(Cl)cc3)CCN21 2356303449 VJYADZSBYKVCFU-HXUWFJFHSA-N 446.378 4.054 0 1 IIAF CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356754071 BXDDOPIRYWHDEN-VWLQPHIQSA-N 432.557 4.032 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCC(C)(C)CO 4296646 CQUKYAOALPOKKM-TZIWHRDSSA-N 448.922 4.104 0 1 IIAF CCCCCC(=O)O[C@@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 13382845 SFRPDRJJDGZBBN-AREMUKBSSA-N 446.503 4.211 0 1 IIAF biogenic O[C@H](CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccc(F)cc12 13491153 RVCCCACLJWVHEM-OAQYLSRUSA-N 442.556 4.447 0 1 IIAF C[C@H](c1nc2cc(C(F)(F)F)ccc2s1)n1nc(CC(=O)O)c2ccccc2c1=O 13860813 VWBUHKPYKSDAMZ-SNVBAGLBSA-N 433.411 4.261 0 1 IIAF COc1ccc([C@@H]2CC(=O)N(CC(=O)N3CCCCC3)c3ccccc3S2)cc1OC 16959699 ASIKKQDUHXLEKH-QFIPXVFZSA-N 440.565 4.286 0 1 IIAF O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1OC(F)(F)F 40556660 ZCTWLWSILUMISB-HXUWFJFHSA-N 439.393 4.131 0 1 IIAF Cc1ncsc1C(=O)N1CCN([C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 72141444 SPSZXPUYOKQWPU-IBGZPJMESA-N 430.936 4.186 0 1 IIAF COC(=O)[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(C)C 82070386 OMMLRUGMSOKBOS-CYBMUJFWSA-N 438.324 4.307 0 1 IIAF CCCCNC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccccc1F 82150465 KUUFNZXQWBKNSQ-UHFFFAOYSA-N 438.503 4.442 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@@H](c3ccccc3F)C2)cc1 95560486 IKPRHLCEJHFKOO-QPPBQGQZSA-N 432.451 4.352 0 1 IIAF Cc1ccc(C(=O)NC2CCCCC2)cc1Nc1ncnc2cnc(N3CCCC3)nc12 148221333 YAHPVPWPRCLMST-UHFFFAOYSA-N 431.544 4.135 0 1 IIAF NCCOB(c1ccccc1)c1cccc(COCc2cccc(Oc3ccccc3)c2)c1 195336863 ZWLMBDONMPSSJO-UHFFFAOYSA-N 437.348 4.277 0 1 IIAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(Cl)cc1 199682059 GTLOCDKNYFCLNI-RPWUZVMVSA-N 447.044 4.202 0 1 IIAF CCCCc1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)nc1N1CCC[C@H](N)C1 205264238 PIKUIPAFOJTGMN-IBGZPJMESA-N 427.556 4.352 0 1 IIAF Cc1cc(OCC(C)(C)C(=O)O)ncc1-c1cnc(-c2ncc(C(F)(F)F)[nH]2)c(F)c1 218559027 VZHIISJLTZYBQV-UHFFFAOYSA-N 438.381 4.490 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCOC4=O)CC3)cc12 261141584 NDMQTJPISPBYBM-WKILWMFISA-N 430.574 4.405 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]21C(=O)N1CC[C@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C 473183127 NFEMYNNFAFJLGS-MCXCOIBOSA-N 440.584 4.233 0 1 IIAF COc1cc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2cc1Cl 586945802 LVNDLFCKFHUCHJ-UHFFFAOYSA-N 439.971 4.493 0 1 IIAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4c(O)nc(S)nc4[nH]3)c(Cl)cc12 587078399 PMZKEXJWCZNHFL-QMMMGPOBSA-N 432.889 4.200 0 1 IIAF CCOC(=O)C1(C(=O)OCC)CCc2nc3c(C)ccc4c3c(c2C1)-c1ccccc1C4=O 587097392 MFVOUZKBPCPEGR-UHFFFAOYSA-N 443.499 4.356 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCc4ccccc4F)[nH]c3c2)cc1 587150820 TXNMYMGLHUUMGD-UHFFFAOYSA-N 425.485 4.297 0 1 IIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(F)c4[nH]2)cn3C2CC2)C1 587172995 PGTLOEGKSSSOEC-AWEZNQCLSA-N 449.505 4.476 0 1 IIAF O=C(O)C1=COc2ccc(F)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587336403 QEULNKMZDPJWTL-URXFXBBRSA-N 436.366 4.286 0 1 IIAF CN1CCC[C@H]([C@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587345589 QFBPNPMUTANUDG-KJOQGJGQSA-N 446.478 4.049 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CC(=O)NCc3ccco3)c3ccccc13)O2 587389092 FCJUOCJERFLXOD-QHCPKHFHSA-N 429.476 4.148 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cc(C(=O)C(Cl)(Cl)Cl)n(C)c1)[C@@H](C2)C3=O 587417320 LHKHEKYRSFBUFQ-KPZWWZAWSA-N 428.699 4.249 0 1 IIAF CC(C)(C)OC(=O)N1CCC(F)([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587552804 BZBRAADCXOVZSJ-RXVVDRJESA-N 443.471 4.462 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(C3CCC(OC[C@@H](C)OC)CC3)nc2c1 587952400 QEVARSZVFQSLCM-LKSINWNRSA-N 425.323 4.190 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2c(Cl)ccc(F)c2Cl)NCCc2ccc(F)c(C)c21 962369972 CEXSVWIBLKNJPF-OAQYLSRUSA-N 442.289 4.492 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)N[C@H](CC)Cc2c1[nH]c1ccccc21 962949618 PZNFJCVEWHCVNB-QUGAMOGWSA-N 434.536 4.257 0 1 IIAF CC(C)(C)OC(=O)N1CCO[C@H]([C@@]2(C)c3ccsc3CCN2Cc2cccnc2)C1 963018663 XMOZQKARERVRJQ-NZQKXSOJSA-N 429.586 4.053 0 1 IIAF CC(=O)Oc1cccc([C@@]2(c3ccc(C)cc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963032877 UBGXMJNGVJVGOX-XHCCPWGMSA-N 426.516 4.266 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccnn2-c2ccc(F)cc2)N1 963180226 PRHYVJYNJWQVTE-RDTXWAMCSA-N 439.796 4.372 0 1 IIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c[nH]c3nccc-3c2)N1C(=O)c1ccccc1 963448338 OAUYJKXPCYQSEK-GMAHTHKFSA-N 436.471 4.237 0 1 IIAF O=C1[C@H](N2CC[C@@H](c3ccc(O)c(F)c3)[C@H](F)C2)CCN1Cc1ccc(C(F)F)cc1 1772655583 QGVLIVYFBAIXBS-DFQSSKMNSA-N 436.449 4.397 0 1 IIAF CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1Cl 1857533924 DAYNJGMIWFCZDL-NRFANRHFSA-N 425.916 4.201 0 1 IIAF COc1cc(/C=C2\C(=O)Nc3ccc(C)cc32)ccc1OCCCN1C[C@@H](C)O[C@H](C)C1 1857620403 QONDMMACMLFVAR-WRCYZNONSA-N 436.552 4.374 0 1 IIAF COc1ccccc1/C=C/CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1 12703170 RCEHZPUJNWEUHK-FNORWQNLSA-N 436.552 4.153 0 3 IIAF O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1Cc2c(-c3ccc4c(c3)OCO4)ccnc2O1 61895858 MPWVSHJQQOVLBS-IBGZPJMESA-N 444.365 4.318 0 3 IIAF O=C(NCc1ccccc1)c1csc(N2CCN(Cc3ccc(Cl)cc3)C2=O)n1 205217720 MRSFYJKLCXBIEQ-UHFFFAOYSA-N 426.929 4.169 0 3 IIAF Cc1ccc(S(=O)(=O)N2CCC[C@H]2NC(=O)Nc2cc(Cl)ccc2Cl)cc1 3253452 JCJQRJCEUSOOMW-KRWDZBQOSA-N 428.341 4.234 0 1 IIAF CC[C@H](C)[C@@H](NC(=O)n1nnc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1 28116848 OWQMYCARXPIMJN-FDDCHVKYSA-N 441.535 4.310 0 1 IIAF COC(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F 28572564 CSIZNYPDEUPVKZ-UHFFFAOYSA-N 427.366 4.478 0 1 IIAF Cc1nc2ccccc2n1C1[C@@H]2CN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)C[C@H]12 38253904 ABQNQYIWXKWYGD-CAQDGQBVSA-N 428.580 4.495 0 1 IIAF CCc1ccc2[nH]c(-c3cccc(OC)c3)c(C3=C(Br)C(=O)NC3=O)c2c1 40406181 KVOMDNKEEPGKEL-UHFFFAOYSA-N 425.282 4.168 0 1 IIAF CC[C@H](Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2)c(OC)cc1F)C(=O)O 40873519 HPISAFBFGZOPOG-GFCCVEGCSA-N 427.394 4.436 0 1 IIAF CCN1CCN(c2ccc3c(c2)ncn3-c2ccnc(N[C@@H](C)c3ccccc3)n2)C1=O 45245943 ZCLNMZHSYXGHAD-KRWDZBQOSA-N 427.512 4.251 0 1 IIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1cccc(C(F)(F)F)c1 49035525 YTLDKYRSLDUIMH-JKSUJKDBSA-N 435.833 4.142 0 1 IIAF CN(C)CCCCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081626 TWUAXLJFABHOGQ-QFIPXVFZSA-N 449.551 4.232 0 1 IIAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)NC)CC1(CCCCC1)O2 82180360 BEGKPLIAEDPDJE-OAQYLSRUSA-N 445.604 4.421 0 1 IIAF O=C(NCCCNc1nc(NCc2ccc(F)cc2)ncc1C1CC1)c1cccs1 95559568 LRZDXHKKEGGUBE-UHFFFAOYSA-N 425.533 4.399 0 1 IIAF Cn1cc(-c2cscc2C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc32)C(=O)O)cn1 96908798 XMEXRVHVRQQFAQ-IBGZPJMESA-N 442.972 4.169 0 1 IIAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H]2OC[C@@]2(CCCCc2ccccc2)C[C@@H]3[C@@H]1C5 100756135 XGNOSTNMNVXBPR-SLNUAJGOSA-N 431.576 4.469 0 1 IIAF O=C(NCCO)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1 117307417 VFSYFJTWZMHGLB-UHFFFAOYSA-N 439.437 4.493 0 1 IIAF C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924759 GTTMGQQNXYTAKB-KANUIRGPSA-N 436.677 4.383 0 1 IIAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)[C@@H]1CCCc2ccccc21 148523341 DSRJPWBDDWBNOS-RXFWQSSRSA-N 448.588 4.495 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN(C)C(C)C)c3)oc2c1 168892337 KVJOVVRCCSAURJ-QGZVFWFLSA-N 434.540 4.464 0 1 IIAF CCCCCC(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(O)cc2)c(Cl)c1 169332352 OOWVEZQIGWMCEO-FQEVSTJZSA-N 434.964 4.136 0 1 IIAF COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2OC)N(CCc2ccco2)C3=O)cc1 169696947 GOAZOMQLBVFWJP-XMMPIXPASA-N 429.476 4.475 0 1 IIAF O=C(Nc1cc(CN2CCC(C(=O)NC3CCCCC3)CC2)ccn1)c1ccc(F)cc1 216445508 OLUONHJUSYZKDC-UHFFFAOYSA-N 438.547 4.134 0 1 IIAF CC(C)(O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261186339 XOOONTVCSUXSOA-XUTJKUGGSA-N 428.617 4.027 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NC[C@@H](O)CC 299879589 KXTMJESCNYTIEP-ZOCIIQOWSA-N 425.913 4.149 0 1 IIAF O=Cc1cc(Br)cc(-c2nc3cccc(I)c3[nH]2)c1 586982667 NZESZLMRQDQYCI-UHFFFAOYSA-N 427.039 4.410 0 1 IIAF COc1cccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587109512 WTHHQDHNYXDQRM-AWEZNQCLSA-N 425.432 4.116 0 1 IIAF Cc1nccc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc12 587173502 XQWBHZRZRNFKQL-OAHLLOKOSA-N 446.530 4.040 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(NC(=O)c4ccccc4C(=O)O)c1)[C@@H](C2)C3=O 587432961 NYILUOAWNZSFNV-FNZWTVRRSA-N 443.455 4.309 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(OCc4ccc(C(=O)O)cc4)c(OC)c1)[C@@H](C2)C3=O 587441762 HNZZYRFSLOVXGK-UQBPGWFLSA-N 446.455 4.470 0 1 IIAF COc1ccc(OC2=COc3cc(O)ccc3[C@@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587449551 CAPMFCAQTRMYQA-IBVKSMDESA-N 444.439 4.365 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)([C@H]1CN(C(=O)OCc3ccccc3)CCO1)CC2=O 587482462 ZYEUUQUTAHSCFV-RCZVLFRGSA-N 439.508 4.106 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(C)cc(O)c2C(=O)c2c(O)cc(O)cc21 587484285 SHIGDFPJOGUIHY-SANMLTNESA-N 446.455 4.223 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1ccc(Br)cc1 587537910 BSYOBVXEKJWVKO-UTKZUKDTSA-N 441.233 4.096 0 1 IIAF O=C(N[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1)OCc1ccccc1 587577461 KONOHGUBBBOAKC-DNRQZRRGSA-N 431.444 4.181 0 1 IIAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583782 UWOQPVKJZZSVQT-JLCUDIMXSA-N 425.481 4.370 0 1 IIAF O=C(O)CCC(=O)Nc1c(-c2ccccc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623589 XDBARYOEUCKWFG-UHFFFAOYSA-N 427.258 4.277 0 1 IIAF COc1ccc(N/C=C(\[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)[N+](=O)[O-])cc1 587745364 JOHSQGMBAIHLFH-OYDQUAOGSA-N 436.281 4.402 0 1 IIAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@@H](C)C(=O)O 587791207 JFPQNSFHHKECEM-ADWYPQAOSA-N 438.293 4.072 0 1 IIAF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)cc(C2CCCCC2)c1O 587945500 MJVSUZMGFHDBBR-UHFFFAOYSA-N 428.489 4.406 0 1 IIAF Cn1cc(-c2ccc3nc(NC(=O)c4cncc(Cl)c4)cn3n2)c(-c2ccc(F)cc2)n1 1772604584 IETIDFVDTLXZAI-UHFFFAOYSA-N 447.861 4.237 0 1 IIAF CC(C)N1C(=O)COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc21 1857544583 RPUTVWSAKNSGLH-UHFFFAOYSA-N 440.496 4.427 0 1 IIAF CCn1c(=O)cc(C2CCN(C)CC2)c2cc(C(=O)N3CCCc4ccccc43)ccc21 1857544639 WQVOIOQKDSPGSI-UHFFFAOYSA-N 429.564 4.424 0 1 IIAF O=C(Cn1nc(C(F)(F)F)c2c(-c3ccccc3)c3ccccc3nc21)N1CCOCC1 1857628012 WPYJAMBYEQFXMB-UHFFFAOYSA-N 440.425 4.129 0 1 IIAF CC(=CC=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C)[C@@H]1O[C@H](C)C(C)=C[C@]1(C)O 2356719897 KSCZOENBBUGNJI-KZLPXSBHSA-N 426.553 4.243 0 1 IIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)cc1OC 4054104 WIPKXBPKAWHATR-JTHBVZDNSA-N 436.533 4.216 0 1 IIAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCCN1CCCC1 4054974 BEOLMCMQDCUOCB-JTHBVZDNSA-N 441.959 4.043 0 1 IIAF Cc1cccc(CC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)c1 4790373 KINAVQLSVTWGLG-QGSKOGQLSA-N 444.612 4.271 0 1 IIAF COc1cc2nc(-c3ccc4c(c3)[C@@H](N(C)C)[C@H](OC)C4)cc(O)c2cc1-c1cnco1 13487627 UUCFPVDYHFMUEC-ILBGXUMGSA-N 431.492 4.445 0 1 IIAF CN1C(=O)[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)N=C(c2ccccc2)c2ccccc21 13732585 AXZHYJFBBATDMR-NRFANRHFSA-N 437.421 4.275 0 1 IIAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C)cc2)cc1 13740960 SGMHXYMWOLAIMX-AREMUKBSSA-N 430.456 4.131 0 1 IIAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3c(-c3ccc4ccccc4c3)ccc2=O)CC1 25430479 CZRIVCGGXYJTPN-YKSBVNFPSA-N 441.575 4.099 0 1 IIAF biogenic CCCCN(Cc1ccc(Cl)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 40918683 GMEAJZPKFAOBST-JOCHJYFZSA-N 434.918 4.400 0 1 IIAF CS(=O)(=O)c1ccc(-c2cc(OCC(F)(F)F)nc(NC3CCCCC3)n2)cc1 43071083 DRPHXFXXVMZXSP-UHFFFAOYSA-N 429.464 4.233 0 1 IIAF CCCCOCCCNC(=O)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081317 GCRWJUPHPOAKCD-SFHVURJKSA-N 444.601 4.062 0 1 IIAF COCCNc1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2cccc(C)c2)n1 82147389 LBOLYLUVKHTLKF-UHFFFAOYSA-N 444.457 4.459 0 1 IIAF CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)cn1 84618633 INFXGMKRYCEOFJ-UHFFFAOYSA-N 432.480 4.442 0 1 IIAF CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CC2)C1 95559865 RGBCNQQYTIOMTP-DODVEZHKSA-N 446.591 4.013 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1 95921381 ZVYCZICBBIUVHC-UHFFFAOYSA-N 430.552 4.426 0 1 IIAF in-vitro C[C@H](Nc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O)C(=O)O 114712729 LESHQNZLFHMCMG-KRWDZBQOSA-N 426.561 4.031 0 1 IIAF CCOc1ccc2ccccc2c1C(=O)N1C[C@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1 116825310 ISCFETWBMRSRJY-WOJBJXKFSA-N 438.531 4.390 0 1 IIAF O=C1CCCC2=C1[C@H](c1ncccc1Br)N=C(Nc1nc3ccccc3o1)N2 139364618 WAWXFFMFCHABBA-GOSISDBHSA-N 438.285 4.105 0 1 IIAF CCCc1ncc(Cc2ccc3cccc(NC(=O)CO)c3n2)c2cc(OC)c(OC)cc12 148613236 WENZKZVUYSNWQQ-UHFFFAOYSA-N 445.519 4.274 0 1 IIAF C/C=C/c1cn2c(-c3ccc(C(=O)NC4CC4)c(F)c3)cnc2c(NC[C@H]2CCCO2)n1 169244426 OWWYRNCMFIABLP-ROVVAWJSSA-N 435.503 4.052 0 1 IIAF Cc1cccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)c1 169354790 UYYIDOZWUDXOBN-DXBVXKBHSA-N 436.571 4.260 0 1 IIAF N=C(N)c1ccc(NC(=O)[C@H](O)c2cccc(-c3ccc(OC(F)(F)F)cc3)c2)cc1 205699404 QLTJSLPWZZFXLJ-LJQANCHMSA-N 429.398 4.208 0 1 IIAF O[C@@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1 209573842 UNPJIPDSNDJQJN-SFHVURJKSA-N 429.280 4.324 0 1 IIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(C(F)F)cc1F 226122567 GWDKSDYMGHXQMI-IGJMFERPSA-N 430.814 4.086 0 1 IIAF CC[C@@H](C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)c1ccccc1 299832274 UEAIBURMGICLSR-LJQANCHMSA-N 434.521 4.010 0 1 IIAF N=c1[nH]c2nc(-c3ccccc3OCc3ccc(Br)cc3)nc-2c(Cl)[nH]1 586998881 RHXDLEROSBRTRX-UHFFFAOYSA-N 430.693 4.379 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3c(F)cncc3Cl)[nH]c2c1 587176952 JYWLHZSTRPXJAR-UHFFFAOYSA-N 446.891 4.151 0 1 IIAF COc1cc2c3c(c1)O[C@@](Cc1cnccn1)(c1ccc(C(F)(F)F)cc1)[C@@H](C2)C3=O 587424089 XETUMJJGMMCJHU-AVRDEDQJSA-N 426.394 4.390 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587594532 OKRZAVPYTJRJQB-NHZRIVAWSA-N 430.456 4.375 0 1 IIAF CCC[C@]1(/C(=C/N(C)C)C(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587754121 JDEYQMQSOPVVKC-DHUDADTASA-N 427.358 4.126 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587811891 XQSKYALMCAIOMX-JLCFBVMHSA-N 448.332 4.381 0 1 IIAF COCOc1cccc([C@]2(c3cccnc3)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962638003 ONMWSOVXZGVNGU-DWXRJYCRSA-N 434.536 4.250 0 1 IIAF O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)c2cccc(-c3ncc[nH]3)c2)CC(F)(F)C1 1772617182 YZGSHQPNXMIFTG-MRXNPFEDSA-N 444.869 4.466 0 1 IIAF Cc1c(C(=O)c2conc2C(=O)c2cnn(-c3ccccc3)c2C)cnn1-c1ccccc1 1772651694 HXURBFNLOVONMO-UHFFFAOYSA-N 437.459 4.125 0 1 IIAF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccccn5)CC4)cc3n2)cc1Cl 1857577959 JEUFAJCGFCMHQH-UHFFFAOYSA-N 449.942 4.394 0 1 IIAF CCOC(=O)COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2[nH]c3ccccc3c2c1 1857596436 DCZIRZUEAAPZBZ-UHFFFAOYSA-N 438.505 4.372 0 1 IIAF NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(Cc1ccccc1)C2 1857603120 WMNGPFUOCKNRNS-UHFFFAOYSA-N 425.941 4.311 0 1 IIAF FC(F)(F)Oc1ccc(-c2cn(Cc3cc(-c4ccc5c(c4)OCO5)no3)nn2)cc1 1857651075 JADKHOOXBNJCDH-UHFFFAOYSA-N 430.342 4.276 0 1 IIAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)c3ccncc3)C=C2C)cc1 2356872316 YRMKVCMHYHADLS-JBRSBNLGSA-N 449.595 4.381 0 1 IIAF O=C(c1cccs1)N1C[C@@H](O)[C@H](n2cc(-c3ccc(F)cc3)nn2)C[C@@H]1c1ccccc1 61923181 IKHMGYDQJYEMFO-YPAWHYETSA-N 448.523 4.335 0 3 IIAF COc1cc(C(=O)Cc2nc3ccccc3c(=O)n2-c2ccccc2C)cc(OC)c1OC 1848968 PURDMFVIWSWMME-UHFFFAOYSA-N 444.487 4.145 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296957 HIBJQWBCAARPGE-OACQNMCBSA-N 438.330 4.291 0 1 IIAF CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C[C@H](O)C(C)(C)O2 13374425 HTKPKXLWWXOBKB-IBGZPJMESA-N 438.476 4.160 0 1 IIAF biogenic CCCCC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746898 AFWSQGJVIWWEOP-NKKJXINNSA-N 439.508 4.025 0 1 IIAF COC(=O)c1nc(-c2csc([C@@H](NC(=O)c3ccccc3OC)C(C)C)n2)oc1C 28529369 HLLNFQJOISJXCY-INIZCTEOSA-N 429.498 4.029 0 1 IIAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H](CC/C(C)=C/C[C@H]3OC(=O)C=C3C)[C@](C)(O)C[C@H](O)[C@H]21 34500198 AXGMJVVDWMSLFF-XPAAILSBSA-N 448.600 4.092 0 1 IIAF O=C(O)c1cccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)c1 40836478 OYJPDIBLEVFXFO-UHFFFAOYSA-N 442.406 4.481 0 1 IIAF CN1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)cc2)CC1 45193046 OUQSYPCQGAIRNA-UHFFFAOYSA-N 449.620 4.016 0 1 IIAF Cc1cc(Nc2nn(CC(=O)c3ccc(C(F)(F)F)cc3)c(=O)c3ccccc23)n[nH]1 66112690 GYEHAWHVTQCLGS-UHFFFAOYSA-N 427.386 4.073 0 1 IIAF COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82073577 MXWDSFAFHBTBEG-ZDUSSCGKSA-N 436.308 4.157 0 1 IIAF CC(C)CCNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](C(C)C)N2 82206580 RWNWBFHUSZEBCE-QGZVFWFLSA-N 439.387 4.273 0 1 IIAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1cn[nH]c1)c1ccc(C(C)(C)C)cc1 95596555 UMDSKLMKCCOHGP-NRFANRHFSA-N 433.556 4.405 0 1 IIAF C/C=C/c1ccc([C@H]2[C@H]3CN(C(=O)Nc4ccc(OC)cc4)CCCCN3[C@H]2CO)cc1 95874633 RZMBMSVRIOKJNG-QTGVXFKFSA-N 435.568 4.185 0 1 IIAF CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccccc2F)C3)cc1 101283363 GNCRQPJVMBUCMO-SCWSEQNSSA-N 446.544 4.041 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ccc(OC3CCOCC3)cc2)n1 142127825 SIJZGZVNASTSNY-OXQOHEQNSA-N 426.517 4.189 0 1 IIAF Cc1nc(N[C@@H](C)c2cccc(O[C@@H](C)C(N)=O)c2)cc(-c2ccc3ncsc3c2)n1 142496385 NINBAFDIFIGDFI-KBPBESRZSA-N 433.537 4.487 0 1 IIAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@]1(O)c1cccc(F)c1)CC2 195161509 QLYGIDCUEOROKH-PLXFJCCSSA-N 440.534 4.091 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@H](/C=C\C(F)(F)F)C2 195376408 IWSZRDMRWOHUTO-GPDRQDOISA-N 431.867 4.248 0 1 IIAF COc1cc(OC2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1 231374352 FTZQWKAIKYEWPM-UHFFFAOYSA-N 430.512 4.245 0 1 IIAF in-vitro CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC=C2[C@H]3[C@H](O)[C@H](O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255261999 RAPOCBSGSDLPRY-FGHZURRLSA-N 446.672 4.467 0 1 IIAF N[C@H](Cc1cccc(Br)c1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586983396 CBHFQRUDXXCSOV-GFCCVEGCSA-N 439.107 4.029 0 1 IIAF COc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1OCC(=O)O 586989236 CAJDEQKEQWRMSC-UHFFFAOYSA-N 427.412 4.291 0 1 IIAF COC(=O)c1cc2[nH]c(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)nc2cc1OC 587117909 XVRBDZYYZRJGCG-UHFFFAOYSA-N 442.825 4.347 0 1 IIAF Cc1ccnc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc12 587172284 FAHCAAJMZAZOBR-OAHLLOKOSA-N 446.530 4.040 0 1 IIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(F)cnc2[nH]1 587219798 OZBBMQKTXLDLHP-MRXNPFEDSA-N 428.464 4.186 0 1 IIAF C[C@]1(c2cccc(NC(=O)CCC(=O)O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576827 IMLOJCLRSCBSMF-RCZVLFRGSA-N 447.443 4.073 0 1 IIAF COc1cc2c(cc1OC)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)[C@H](N=O)C2 587743187 WKDSFZWPWWVOHW-KAKXMVNSSA-N 435.293 4.074 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(C(=O)O)cc3)CC2)N1 587765056 BMNYZHMTMREMIK-ZDUSSCGKSA-N 433.321 4.316 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(Br)cs1 587869208 CJLOPYOCERZZPR-UHFFFAOYSA-N 432.221 4.485 0 1 IIAF COc1ccc2c(c1OC)[C@@H]([C@@H]1CCCCO1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773397 CBSCERRYEZYPEY-NZQKXSOJSA-N 448.519 4.063 0 1 IIAF O=C1[C@@H](N2CC[C@@H](c3ccc(O)c(F)c3)[C@H](F)C2)CCN1Cc1ccc(C(F)F)cc1 1772649486 QGVLIVYFBAIXBS-SXLOBPIMSA-N 436.449 4.397 0 1 IIAF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@H]1[C@]2(C)COC(=O)c1ccccc1 2356557952 HQFCVAAMYQGEMK-CYAFDCGGSA-N 436.504 4.437 0 1 IIAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2OC)CC1 3917120 PSCQXXNRUIIBSW-UHFFFAOYSA-N 447.579 4.189 0 1 IIAF C[C@H]1CCCN(C(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4c(F)cccc4Cl)nc3C2)C1 12056915 KHEKGYXQJFHRQB-RYUDHWBXSA-N 449.935 4.192 0 1 IIAF O=C1c2ccccc2CN1C1CCC(N2CCN(c3nsc4ccccc34)CC2)CC1 12356423 SAUISYWTBAVIOY-UHFFFAOYSA-N 432.593 4.386 0 1 IIAF COc1ccc(CN2C(=O)c3ccccc3[C@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(OC)c1 13573835 BGSDUYZDQCDMJD-RWQNTZCISA-N 436.552 4.342 0 1 IIAF CCCCCOc1c(OC)ccc2cc(NC(=O)Cc3ccc4c(c3)OCO4)c(=O)[nH]c12 13683940 SFZJMRPQOQJFGI-UHFFFAOYSA-N 438.480 4.016 0 1 IIAF CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)[C@@H]1c1c(F)cccc1Cl 27719197 ZLOFFYZZVPTXOI-AZZGVMCLSA-N 433.867 4.167 0 1 IIAF Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(F)c2n1 28887169 GTOCVTGKLQYQMQ-UHFFFAOYSA-N 449.526 4.347 0 1 IIAF Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4ccccc4n2)CC1)O3 38561256 KWZZWBAMWMYJDW-NRFANRHFSA-N 440.547 4.444 0 1 IIAF CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccc(F)cc3)c21 45283917 AMNQNFURSAYTTH-UHFFFAOYSA-N 447.378 4.283 0 1 IIAF C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 58543019 XTAHWZGDBTVOMU-HLTSLATOSA-N 442.662 4.281 0 1 IIAF COCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccc(F)cc1 82141308 RDVNKZIAPYNYON-NLCWTHGUSA-N 426.536 4.142 0 1 IIAF CNC(=O)[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12 84739540 BFXFATDFGYSQHY-KRWDZBQOSA-N 436.980 4.009 0 1 IIAF COc1ccc(NC(=O)N(C[C@@H](O)CO)[C@@H](C)c2ccccc2)cc1OCCCC(C)C 95564026 LXTPCDNWFJETGK-SIKLNZKXSA-N 444.572 4.459 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 95874178 ZJACNHKRKAUMGK-OYUWMTPXSA-N 441.575 4.122 0 1 IIAF CCS(=O)(=O)Nc1cccc(-c2cc(=O)n(-c3ccc(Cl)c(Cl)c3)nc2C)c1 96272402 GLHCWVQKBPNOHM-UHFFFAOYSA-N 438.336 4.276 0 1 IIAF Cc1nc(N[C@H](C)c2cccc(O[C@@H](C)C(N)=O)c2)cc(-c2ccc3ncsc3c2)n1 142496160 NINBAFDIFIGDFI-KGLIPLIRSA-N 433.537 4.487 0 1 IIAF COCc1ccccc1[C@@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696174 YCIYEYVXMRFOCL-FCHUYYIVSA-N 425.550 4.443 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCCC4)c(F)cc3F)C2)cc1 169709875 GNTRWTYXQGFUIA-OXJNMPFZSA-N 444.526 4.205 0 1 IIAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2C2CCCCC2)n1 205321062 NSOJZFXPDYJGLR-UHFFFAOYSA-N 442.571 4.212 0 1 IIAF CC(=O)OCc1[nH]nc(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)c(C)cc2C)c1C 220785750 SWKACKMGPPUJLE-UHFFFAOYSA-N 442.519 4.176 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C 253687425 KLQBVBRFLXOVTB-JAEAFUFXSA-N 443.632 4.255 0 1 IIAF C[C@H]1C[C@H](O)[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](NC=O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 255209042 FFBKXNVIQQUUJG-GYFVZTQTSA-N 442.688 4.459 0 1 IIAF O=c1cc(CO)oc([C@H]2C=C(c3ccccc3Br)Oc3ccccc32)c1O 299858202 DISRQWBTAGEEKO-HNNXBMFYSA-N 427.250 4.166 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(Cl)nc3[nH]1)C(=O)OC2 586915781 RLJUISJEELFJLG-WCIBSUBMSA-N 427.888 4.426 0 1 IIAF COC(=O)c1cc2nc(-c3cccc(S(C)(=O)=O)c3)[nH]c2c(F)c1Nc1ccccc1 586925763 JMRSJIPVYFVPFG-UHFFFAOYSA-N 439.468 4.303 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4c(C(=O)OC)cccc4[nH]3)cc2cc1Br 587000709 SSZPOJMFXGNTLO-UHFFFAOYSA-N 443.253 4.284 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cncc(Cl)c2[nH]1 587107799 LWZUKIWWFLEBPZ-CYBMUJFWSA-N 430.839 4.156 0 1 IIAF FC(F)c1c(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cnc2ncnn12 587128795 QYFYADBPHCPXMD-UHFFFAOYSA-N 433.138 4.387 0 1 IIAF CCOC(=O)c1cn(Cc2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)nn1 587363397 MRUKCXSRGIPMOA-UHFFFAOYSA-N 428.448 4.473 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](CSc1ncc(CO)n1C)(c1ccc(Cl)cc1)O2 587411460 ZZENASZDHHOSSR-QFIPXVFZSA-N 443.956 4.109 0 1 IIAF COc1cc2c3c(c1)OC1(CC(CNC(=O)OC(C)(C)C)(C(F)(F)F)C1)[C@@H](C2)C3=O 587422920 WEZCGAKGEBFOTM-LJLKPOLSSA-N 427.419 4.049 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(C)n(C[C@@H]4COc5ccccc5O4)c1C)[C@@H](C2)C3=O 587432611 XIBDMZMBORVVGW-FXABVQRQSA-N 431.488 4.442 0 1 IIAF C[C@@]1(CCc2ccc(OCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592405 GYEPKZRLZNRWBC-DHLKQENFSA-N 434.444 4.209 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2csc(N)n2)(c2ccccc2)N1 587852059 JSLJNDGGJJNQBX-MPBGBICISA-N 432.362 4.647 0 1 IIAF Cn1nc(C(F)(F)F)c(Br)c1C(=O)n1nc2cc1Oc1ccc(F)cc1-2 587874115 QIANJHGZSSNJBF-UHFFFAOYSA-N 431.143 3.998 0 1 IIAF COc1cccc([C@@H]2Oc3ccc(OC)cc3[C@@]3(NCCc4cc(C)c(F)cc43)C2=O)c1 962143718 IPEYNGLADQJEQG-AZGAKELHSA-N 433.479 4.243 0 1 IIAF NC(=S)CCC1([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)CCCCC1 962643702 VUEDZTUHCSRSCE-CXAGYDPISA-N 430.492 4.242 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(C=COC=C3OCc3ccccc3)N12 962677265 ZPOUSTPEVAUQBL-UIOOFZCWSA-N 428.488 4.131 0 1 IIAF C[C@@]1(c2cnn(-c3ccc(F)cc3)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714505 OYICNJJJCUPHOZ-ICSRJNTNSA-N 437.368 4.032 0 1 IIAF COc1cccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c34)C2)c1 1772589560 WZHHOUGJLKPSTC-LJQANCHMSA-N 431.561 4.162 0 1 IIAF CCCc1nn(C)c2c(=Nc3ccc(C(=O)OC)cc3)[nH]c(/C=C/c3ccccc3)nc12 1857545046 YSWMTWYCCCYOBJ-LFIBNONCSA-N 427.508 4.438 0 1 IIAF CO[C@@H]1O[C@@H]2c3c(cnc(C(=O)CO)c31)C[C@H](O)[C@@H]1C3=C(C(C)C)CC[C@@]3(C)CC[C@]21C 2356334425 GOSSDHHYVCWSCT-KHYLNXLTSA-N 441.568 4.059 0 1 IIAF C[C@@H](C=C[C@@H](C)[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@H](O)CC[C@@]21C 2356551266 XKZGVUXZVXHEQV-NJALPNCQSA-N 448.644 4.107 0 1 IIAF CCC[C@H]1CN(Cc2cccnc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 61923258 ZTZQJSHNMZMNTG-QFBILLFUSA-N 430.346 4.248 0 3 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 773298 ZBGDHFYPOYSPRI-MJGOQNOKSA-N 439.314 4.359 0 1 IIAF O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1 2007030 DSVRSYVZAMHQET-QFIPXVFZSA-N 432.524 4.033 0 1 IIAF O=S1(=O)c2cccc3cccc(c23)N1CCCCCN1CCN(c2ccccc2)CC1 13531213 ABULGJVJGNYVCV-UHFFFAOYSA-N 435.593 4.341 0 1 IIAF O=C(NCc1ccccc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 28007141 XCGOWLIBZVPJPR-VWLOTQADSA-N 446.982 4.450 0 1 IIAF CC[C@H](C(=O)O)n1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2 28345350 FIPFUOSSUXVXFZ-LJQANCHMSA-N 430.501 4.496 0 1 IIAF N=C(N)NCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12 28826122 XKYCITGFLGXXMT-UHFFFAOYSA-N 427.552 4.156 0 1 IIAF COC(=O)c1ccc(Cn2cc(NC(=O)c3noc4c3C[C@H](C(C)(C)C)CC4)cn2)cc1 29054814 QEESFLMJNVWIOZ-QGZVFWFLSA-N 436.512 4.109 0 1 IIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CNC[C@@H]1c1cccc(C(F)(F)F)c1 49035523 YTLDKYRSLDUIMH-CVEARBPZSA-N 435.833 4.142 0 1 IIAF CC(C)C(=O)Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CCN(Cc1ccccc1)C3 49112633 VJNYSWSPGHRGJX-UHFFFAOYSA-N 432.572 4.101 0 1 IIAF CNCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C 71318695 FFCMVZFYCFTJPS-UHFFFAOYSA-N 436.508 4.166 0 1 IIAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1 72179708 FGXWBCNBIGDNMX-UHFFFAOYSA-N 430.483 4.311 0 1 IIAF O=C1N[C@H](Cc2ccccc2)[C@@H](O)[C@@H](CCc2ccccc2)N1Cc1ccc2cn[nH]c2c1 169301572 WOPZHLIQUJZXKB-TWJOJJKGSA-N 440.547 4.062 0 1 IIAF COc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695333 JZIWNRVCAKYHMR-WOJBJXKFSA-N 434.517 4.317 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(C)(F)F)c3F)C2)cc1 169709865 UBNXQJOTAWKHEW-KBXCAEBGSA-N 437.462 4.110 0 1 IIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3Cc3c(O)n(Cc4ccccc4)c(=O)n32)cc1 169717787 WOKFAYOCMCXTIU-VWLOTQADSA-N 437.499 4.436 0 1 IIAF CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)c(Cl)c1 216249985 HMRDGEVCUWZZNE-UHFFFAOYSA-N 432.369 4.278 0 1 IIAF C[C@@H](N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1 216761966 QCOBLDQZJWXXDC-OAHLLOKOSA-N 435.959 4.195 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299884340 SWNPCVSGMASGNT-ZQBYOIRZSA-N 438.330 4.291 0 1 IIAF Nc1nccnc1CNC(=O)Nc1ccc(N(C(=O)c2ccccc2)c2ccccc2)cc1 473161069 ZPWQUPQGXNKEDE-UHFFFAOYSA-N 438.491 4.359 0 1 IIAF COc1ccc2c(C)c(CCc3nc4ccc(Br)nc4[nH]3)c(=O)oc2c1C 586918252 MIOLWDALIGUQSH-UHFFFAOYSA-N 428.286 4.237 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)cnc2[nH]1 587112309 HQEUWZJLTOKHOY-MRXNPFEDSA-N 427.224 4.139 0 1 IIAF Cc1c(Br)ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12 587112701 MERQCNKQFCCLHW-UHFFFAOYSA-N 437.223 4.354 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)O2 587388280 ZNSGMIUPLFHECN-MHZLTWQESA-N 443.547 4.453 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccccc1 587481048 LYEBTRMUOMSATF-IZZNHLLZSA-N 446.455 4.477 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(C(F)(F)F)cc12 587544045 DJQGDNRXWBMIMJ-DYESRHJHSA-N 427.334 4.220 0 1 IIAF O=C(O)C1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587584352 XBUGVUCJWZQXKX-RCZVLFRGSA-N 445.471 4.396 0 1 IIAF CCOC(=O)c1[nH]c(C)c(C(=O)c2c(C(=O)OCC)[nH]c3cc(Cl)c(F)cc23)c1C 587633046 XOVYTNXSSQUTNR-UHFFFAOYSA-N 434.851 4.490 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNc3nc(Br)ccc32)N1 587681060 KBBDIJZNVOZJTD-XLFHBGCDSA-N 441.142 4.339 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccccn2)(c2ccccn2)N1 587767821 BFLWMCICKPAYNQ-RCDICMHDSA-N 440.316 4.429 0 1 IIAF CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962647138 UTYMGKDLYWWSCJ-DFIYOIEZSA-N 441.572 4.314 0 1 IIAF CC(=O)CCCC[C@@]1(c2ccccn2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962673344 UMNPQQIKLIHUEP-UIOOFZCWSA-N 431.536 4.121 0 1 IIAF COC(=O)N[C@@H](c1ccccc1)C(C)(C)[C@]1(C(C)C)N[C@H](C(=O)O)Cc2cccc(F)c21 962925630 WLOBRWDKDOYWKB-QYXIYQDXSA-N 442.531 4.399 0 1 IIAF COc1cccc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)c1 1857580867 VGMWBFAAPZXVTP-UHFFFAOYSA-N 441.553 4.003 0 1 IIAF O=C(Nc1cccc(F)c1)Nc1nc2c(s1)C[C@@H](N1C(=O)c3ccccc3C1=O)CC2 1857654077 ZKQMWZARGCTEPR-AWEZNQCLSA-N 436.468 4.080 0 1 IIAF CP(C)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12 1911585878 XBYMHZZGKHOLLV-UHFFFAOYSA-N 436.427 4.330 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@H]2[C@H]1O 2356311096 KUVFALQBGWWIHO-TXPRBDJSSA-N 446.607 4.252 0 1 IIAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@@]3(O)CC[C@]12C 2356434196 IHAYVMNCCIGXGO-SBUYOFOFSA-N 434.661 4.447 0 1 IIAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]21C 2356656519 IXGONUKVIBKTRH-GRUKELDISA-N 432.645 4.365 0 1 IIAF CC(C)(C)c1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl 1047231 WCKWQVRPIRWHBN-UHFFFAOYSA-N 446.766 4.499 0 3 IIAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@@H]2CCCCN2C(=O)CCc2ccccc2)on1 61896079 JXTBWQROWIDWAC-FQEVSTJZSA-N 447.491 4.342 0 3 IIAF COC(=O)[C@]12CCCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCCC1)C2 95569285 LRGJFAFAVVEHFX-RLWLMLJZSA-N 442.600 4.355 0 3 IIAF Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)c4ccccn4)CC3)sc1CCO2 26487553 FCVFFXIWDJWTMH-UHFFFAOYSA-N 434.565 4.413 0 1 IIAF CCN1CC(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 66099380 IGVWGAIUCZQZHY-NQIIRXRSSA-N 428.319 4.180 0 1 IIAF COc1cc(CCc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)c(OC)c(OC)c1 72176913 ZAHWQBNOHNABSP-UHFFFAOYSA-N 432.524 4.181 0 1 IIAF Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1 72181159 JVHGQRPZNPTLKM-UHFFFAOYSA-N 430.483 4.311 0 1 IIAF CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1 73197703 XWUYLGGCNDYWHW-UHFFFAOYSA-N 432.977 4.137 0 1 IIAF CCCC[C@@H](CC)CNc1nc(N2CCN(CC)CC2)nc2cc(OC)c(OC)cc12 82128663 ZTYUGKAFUSCCOR-GOSISDBHSA-N 429.609 4.417 0 1 IIAF CCCC[C@H](CCCO)[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O 85596892 KDEMRTVSPJEBLL-GIWBLDEGSA-N 438.561 4.166 0 1 IIAF biogenic,in-vitro CNc1ccc2c3c(n(CCCNC(=O)OC(C)(C)C)c(=O)c2c1)-c1ccccc1[C@H]3O 95556646 KBFGVDFMQPBMEA-JOCHJYFZSA-N 435.524 4.020 0 1 IIAF O=C(Cc1cccc(Oc2ccccn2)c1)N1CCNc2nc(C(F)(F)F)ccc2C1 103266052 LBGMYFMLQOCQIZ-UHFFFAOYSA-N 428.414 4.285 0 1 IIAF C[C@]12CC[C@@H](S(=O)(=O)O)C[C@@H]1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118915228 ZHIWICDXDMTIEM-GKOYIKFXSA-N 434.598 4.073 0 1 IIAF world C[C@]1(C(F)F)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(Cl)cc2O1 145713026 YOKTWUZWBIXYOA-JLTOFOAXSA-N 437.830 4.340 0 1 IIAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)CC1 261104642 HEXCASWJNLTLBO-RUCARUNLSA-N 427.420 4.336 0 1 IIAF COc1ccc2c(c1)/C(=C\C(=O)Nc1ccc3ncccc3c1)C(=O)N2Cc1cc(C)no1 299862977 OFNMKMVOKUEJSP-FYJGNVAPSA-N 440.459 4.109 0 1 IIAF Cc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(C)CC3)c3ccccc23)c(O)n1 474608443 LWNTVQSWMPMEHZ-GOSISDBHSA-N 434.584 4.500 0 1 IIAF Cc1c(F)ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586949971 JYVKZEBXVVGRJY-UHFFFAOYSA-N 439.468 4.249 0 1 IIAF NS(=O)(=O)c1cccc2nc(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c12 587111059 NRLFRSRQQIRPOV-UHFFFAOYSA-N 437.365 4.033 0 1 IIAF CNc1c(F)cccc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587135627 KHDQUFOJEFTBOH-UHFFFAOYSA-N 426.473 4.220 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)c(F)c(F)c3[nH]2)CCC(O)CC1 587237206 MPKJZHBFUZTZLK-UHFFFAOYSA-N 446.292 4.259 0 1 IIAF COc1ccccc1CNC(=O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335513 JVYXAGFHGBKMPL-AOYPEHQESA-N 449.478 4.364 0 1 IIAF COc1ccc2c(c1I)CCC[C@]21CC(=O)c2cc(C)cc(N)c2O1 587388028 ZFTAOQVCAWUGTQ-FQEVSTJZSA-N 449.288 4.387 0 1 IIAF COc1cc2c3c(c1)O[C@](c1cccc(S(C)(=O)=O)c1)(c1cc(C)ccc1C)[C@@H](C2)C3=O 587448118 HTYPRDXSCRDSQZ-BKMJKUGQSA-N 448.540 4.407 0 1 IIAF CC(=O)CC[C@@]1(c2ccc(S(C)(=O)=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587534211 XZVOHNQBVVNNIF-DEOSSOPVSA-N 426.534 4.199 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccccc3O)c(=O)c3ccccc23)c(O)c1 587668010 YBYSGPNPHIFURR-UHFFFAOYSA-N 429.476 4.009 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3cnc(Br)cn23)N1 587679732 GPOJRZRDWLKZHO-PWJLMRLQSA-N 440.114 4.017 0 1 IIAF Cc1c(O)ccc2c1[C@]1(CCCC[C@@H]1[C@H]1CCCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)C2 963494145 XLVAFSNWENKBDH-VXQVSLNISA-N 444.572 4.085 0 1 IIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)CCc5c[nH]c6ccccc56)cc4)c12)CCC3 1857592882 AMQBWOYECSPEQJ-UHFFFAOYSA-N 436.519 4.374 0 1 IIAF CNC(=O)c1ccc(-c2cnc3ncn([C@@H](C)c4cc5cccnc5cc4C)c3n2)cc1F 1857593694 CTPFEMKMUNMYFQ-HNNXBMFYSA-N 440.482 4.458 0 1 IIAF COc1ccccc1N1CCN(C(=O)c2c(-c3ccc(Cl)cc3)noc2[C@@H](C)O)CC1 2356324907 LZAKOZBEWVXKGP-OAHLLOKOSA-N 441.915 4.019 0 1 IIAF CO[C@@H]1[C@H](C)O[C@](C)(C[C@H](C)C=CC=C(C)[C@@H]2O[C@H](CC(=O)O)CC[C@@H]2C)[C@H](O)[C@H]1C 2356795224 LSKGYYWAQURDDK-ZCVYBJIRSA-N 438.605 4.363 0 1 IIAF COc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCO)cc1OCc1ccccc1 2484441 URTJBBFNIMUXPZ-UHFFFAOYSA-N 444.487 4.318 0 1 IIAF CCCCCCC1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)NCCN1CCOCC1 4213424 ZZBLHOCMPNAZFG-DQEYMECFSA-N 437.584 4.302 0 1 IIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(C)n2)[C@H]1c1ccc(F)cc1 9780646 NUVIPXXNCHPZIM-XZOQPEGZSA-N 433.483 4.095 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C 13459360 ZCYDQSUQFINRLP-MKKZQTCBSA-N 428.481 4.472 0 1 IIAF biogenic,in-vitro O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ncccc23)CC1 13528880 COCSTHWVIMIGDL-UHFFFAOYSA-N 426.480 4.171 0 1 IIAF COC(Cn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1)OC 13586231 YCBHXBCXNQRSJJ-UHFFFAOYSA-N 430.505 4.050 0 1 IIAF COc1cccc2c1CC[C@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21 13643284 DZPKRGYYFQWIFE-DEOSSOPVSA-N 443.591 4.495 0 1 IIAF CCCN(CCC)C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29415709 LKNIGFDMQKJKEG-FQEVSTJZSA-N 449.599 4.289 0 1 IIAF CN(Cc1cccc(O)c1)[C@@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)C1 45334345 UELCKRDGFRNDKU-JOCHJYFZSA-N 434.515 4.279 0 1 IIAF COC(=O)c1coc(C(=O)[C@H](CCc2ccccc2)NC(=O)CCC2CCCCC2)n1 82064474 FGJVJPHKQMAXGW-IBGZPJMESA-N 426.513 4.122 0 1 IIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](c4ccccc4)[C@@H]4CCCO4)ncc23)ccn1 261141034 NBTJDPVIXHOVPN-NZQKXSOJSA-N 428.496 4.370 0 1 IIAF CN(Cc1nc2cc(Cl)cc(Br)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928726 IAXYQJFDVVUIDM-UHFFFAOYSA-N 449.157 4.453 0 1 IIAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Br)cc(F)c3[nH]2)c1 586931284 ZXADOUWZKXYTGM-UHFFFAOYSA-N 426.311 4.162 0 1 IIAF CCOC(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2c1 586936719 JUHJBNFUMPZPLS-GOSISDBHSA-N 435.933 4.069 0 1 IIAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 586949931 HKCTZVHLPCSDAJ-UHFFFAOYSA-N 448.264 4.307 0 1 IIAF CCOC(=O)Cc1ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c2c1 587019314 KAUGAJFNTTXQQK-UHFFFAOYSA-N 426.523 4.030 0 1 IIAF CCS(=O)(=O)c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1 587116984 OILMMWUMYLFOJS-UHFFFAOYSA-N 446.882 4.345 0 1 IIAF CC[C@@H](c1nc2c(F)c(F)c(F)c(F)c2[nH]1)n1cc(I)c(C)n1 587184842 FDZIYAHPOVKRKJ-ZETCQYMHSA-N 438.166 4.228 0 1 IIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(OC(C)C)c(Br)cc2[nH]1 587229430 ATEGLRGUEKWPEZ-KBPBESRZSA-N 438.366 4.149 0 1 IIAF COc1ccc(OC)c([C@@]2(c3ccc(C(=O)O)cc3)CC(=O)c3cc(C)cc(N)c3O2)c1 587398300 DYZRKPNOJFUBIO-VWLOTQADSA-N 433.460 4.202 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc4c(c1)OCCO4)(c1c(F)cccc1F)[C@@H](C2)C3=O 587423363 IONKSDUAUAAFCB-IVCQMTBJSA-N 436.410 4.436 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccccc2NC(=O)CCC(=O)O)N1 587742040 JCPXDEZFMPLQRZ-GTJPDFRWSA-N 449.320 4.189 0 1 IIAF COC(=O)Cn1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587758049 PFHVDZDDHJLMEG-GTJPDFRWSA-N 431.305 4.340 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587810700 UEHULZLFXDYVFH-RRMDADRESA-N 436.321 4.184 0 1 IIAF C[C@H](Cc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1)n1ccc(C(F)(F)F)n1 587923569 XIRMYAXGFAZOIL-GFCCVEGCSA-N 444.504 4.225 0 1 IIAF COc1ccc2c(c1OC)[C@](C)(c1cc3c(cc1Br)OCCO3)N(C)[C@@H](C)C2 962635504 RVPQKCHCSZJFFS-XMHCIUCPSA-N 448.357 4.377 0 1 IIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](COC=C(F)F)(c2ccccc2)N1 962693447 AKMREPQQMQCRNT-LPHOPBHVSA-N 431.332 4.442 0 1 IIAF COc1ccc2c(c1OC)[C@](c1ccc(F)cn1)(C(C)C)N(C(=O)c1ccccc1N)CC2 963139686 KQAXRYSCOYTVJW-AREMUKBSSA-N 449.526 4.418 0 1 IIAF COc1ccc(Cl)c2c1CCN[C@H]2c1cccc2c(I)n[nH]c12 963256793 FOKCRWHYECRYSL-INIZCTEOSA-N 439.684 4.065 0 1 IIAF COc1ccc(O)c(C(=O)C[C@]2(c3ccccc3)N[C@H](C)Cc3c(OC)ccc(OC)c32)c1 963635698 NSKLIXSHGOWCON-XGCWNURASA-N 447.531 4.469 0 1 IIAF C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4cccc(Cl)c4)cn3)CC2)n1 1857546228 ZVHHPOZOQRKGAS-XJKSGUPXSA-N 442.882 4.100 0 1 IIAF COc1cc(N(CC2CC2)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1857596120 DYCFLMITMCVXQM-STQMWFEESA-N 436.842 4.473 0 1 IIAF CCn1c([C@](O)(c2ccc(F)cc2F)c2ncccc2F)nc2ccc(CCCO)cc21 1857619240 VRCROMZBHNPBQT-DEOSSOPVSA-N 441.453 4.078 0 1 IIAF CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C=CSC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356624975 VZCQZASXHFXLSM-RTWAWAEBSA-N 444.505 4.303 0 1 IIAF COc1ccc(Nc2ncc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc23)cc1 2458836 BTKWSUAFPSSEJV-UHFFFAOYSA-N 439.519 4.344 0 1 IIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N(C)C 4081768 XKSXMLKLKDDHKF-WMZOPIPTSA-N 437.721 4.291 0 1 IIAF Cc1cc(N2CCOCC2)c2c(n1)N(c1ccc(C(C)C)cc1Br)CC(=O)N2 13584806 QIQOVXWOBVJVCD-UHFFFAOYSA-N 445.361 4.203 0 1 IIAF COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3ccc(F)cc3)CC1)OC(C)(C)C2 27894080 NSKUDJHDLLANRG-JOCHJYFZSA-N 428.548 4.448 0 1 IIAF O=C(O)COc1ccc(Oc2ccc(CCNC[C@@H](O)c3cccc(Cl)c3)cc2)cc1 42964525 SMYWBRTXSHUZCE-HSZRJFAPSA-N 441.911 4.461 0 1 IIAF CS(=O)(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)C(C(=O)O)=C3)cc1 66066259 DWSOSXURKHROCG-INIZCTEOSA-N 432.803 4.202 0 1 IIAF CC1(C)C[C@]2(CCCN(C3CCN(C(=O)c4csc5ccccc45)CC3)C2)C(=O)O1 73137819 DZKYSNWZKZCHOU-DEOSSOPVSA-N 426.582 4.314 0 1 IIAF CCCCN(CCCC)CCNC(=O)[C@H](NC(=O)c1coc(-c2cccs2)n1)C(C)C 82082372 FVRDGSWVQPZLOF-HXUWFJFHSA-N 448.633 4.176 0 1 IIAF COC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C/C=C\I 100742327 NHXMCNVSIJECMD-LHTGTLHZSA-N 445.728 4.398 0 1 IIAF CC(C)c1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1c(F)cccc1F 198918106 JKAFRUKUXSDLMG-UHFFFAOYSA-N 437.493 4.166 0 1 IIAF Cc1cc(C(F)F)cnc1C(=O)Nc1ccc(Cl)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H]32)c1 226117952 BWKREBLHLQEZAU-XBHMSOGKSA-N 438.837 4.132 0 1 IIAF COc1ccc(-c2noc3ncn(-c4ccc(C(=O)Nc5ccccc5)cc4)c(=O)c23)cc1 299860995 KHZNZDNCUXAFMA-UHFFFAOYSA-N 438.443 4.302 0 1 IIAF COc1nccc2c([C@H]3c4ccccc4C=CN3S(=O)(=O)Cc3ccccc3)c[nH]c12 299866092 VFOZAWBXKXNOQW-HSZRJFAPSA-N 431.517 4.477 0 1 IIAF O=c1cccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)n1CCOc1ccccc1Cl 587063911 DHBZHODJUZKSJH-UHFFFAOYSA-N 437.883 4.285 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2ncc[nH]c-2n1 587141805 CBROWOOAWXJRSW-WFASDCNBSA-N 433.871 4.227 0 1 IIAF COc1cccc(-c2cc(F)cc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c2)c1 587160029 CNJQJRREVIMLCM-UHFFFAOYSA-N 425.485 4.295 0 1 IIAF CC[C@H](c1nc2cc(Cl)c(Cl)nc2[nH]1)n1cc(I)c(C)n1 587185982 QXWOQHFGKQTJAU-SNVBAGLBSA-N 436.084 4.374 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(I)cnc2[nH]1)C(C)(C)C 587205460 RGXMBMRQDJDZHB-LBPRGKRZSA-N 444.317 4.044 0 1 IIAF O=C(O)CC[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568439 LWHKTQPPORLCFH-NFBKMPQASA-N 426.371 4.392 0 1 IIAF O=C(O)Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccccc2)n1 587582806 RDQGUXYMMBCFPX-PXDATVDWSA-N 442.427 4.043 0 1 IIAF CCN1CCN(c2ccccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587768352 UURYWJAJCGLCJU-NYHFZMIOSA-N 432.381 4.354 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587809912 RTQALKNYYILFKZ-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962644487 YFQJVSYFINPXOM-CIHKJSBTSA-N 439.552 4.043 0 1 IIAF CCOC(=O)c1c(C)ccnc1-c1ccc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962894353 IUNLALSTOXMRDO-UNMCSNQZSA-N 434.467 4.061 0 1 IIAF CC(C)Oc1ccc(S(=O)(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 1259405745 UVNBOQPNKREVIR-HBUYNFGHSA-N 430.614 4.058 0 1 IIAF CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(=O)c2nnco2)C1 1772635849 ZTJSMUIYQSAIRJ-UHFFFAOYSA-N 431.905 4.038 0 1 IIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc([C@H]4C[C@@H]5CC[C@H](C4)N5)cc3F)sc2n1 1857583349 MZJGXZMZNQQNAN-NNZMDNLPSA-N 438.572 4.297 0 1 IIAF COc1ccc(-n2c(C3CC3)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1 1857595215 PRFZCIACRKBTKN-FPTDNZKUSA-N 425.895 4.119 0 1 IIAF O=C(NS(=O)(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccccc1)c1ccc(Cl)s1 1857656354 BFQGSKVNFAPTQK-OALUTQOASA-N 446.937 4.006 0 1 IIAF Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)c1cc3ccccc3oc1=O)CC(=O)N2 2724286 FNNMJEABMDGNCB-DEOSSOPVSA-N 442.446 4.424 0 3 IIAF CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cncc(Br)c2)cc1 3814620 OSTZIZHOZQIQLN-UHFFFAOYSA-N 446.248 4.119 0 1 IIAF COc1ccc(-c2[nH]nc3nc(-c4cc(OC)c(OC)c(OC)c4)cc(C(=O)O)c23)cc1 8588818 DRWHPSIPUXCNTN-UHFFFAOYSA-N 435.436 4.025 0 1 IIAF CC1(C)Oc2ccc(C(F)(F)C(F)(F)F)cc2[C@H](NC(=O)c2ccc(F)cc2)[C@H]1O 13604627 CLMSNNJYGHOESW-JKSUJKDBSA-N 433.348 4.483 0 1 IIAF COc1c(-c2ccc3c(c2)OCO3)oc2c(OC)c(OCC=C(C)C)cc(O)c2c1=O 14437094 IBKHFDNXHBVBAD-UHFFFAOYSA-N 426.421 4.257 0 1 IIAF biogenic CCN(CC)CCOc1ccc(NC(=O)C2=CC=C[C@@H]3C(=O)c4ccccc4N[C@H]23)cc1 26476107 HXSPLOASCNVZHA-URXFXBBRSA-N 431.536 4.135 0 1 IIAF O=C(O)c1ccn(-c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)n1 28824059 IPILZGJQSCQPOI-UHFFFAOYSA-N 432.867 4.234 0 1 IIAF CCCO[C@H]1C[C@@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 40917662 LEVOLEGATXVRNY-ICSRJNTNSA-N 428.920 4.239 0 1 IIAF O=C1Cc2cc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)ccc2N1 84671099 DSVDKYADAKKORA-UHFFFAOYSA-N 435.871 4.108 0 1 IIAF CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1c(F)cccc1F)S2 95556686 LFXUVASFWMONBG-RANIVTSPSA-N 443.519 4.264 0 1 IIAF COC[C@H](C)Oc1cc(CCc2cc(F)cc(F)c2F)cc(C(=O)Nc2ccn(C)n2)c1 95594663 KMYQYKGQDBBGMY-AWEZNQCLSA-N 447.457 4.289 0 1 IIAF CNc1nc2sc(-c3ccc(C(=O)NCc4cccs4)cc3)nc2c2c1ncn2C 96258294 WQRPAHBIHFGACO-UHFFFAOYSA-N 434.550 4.278 0 1 IIAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(N(C)C)c5)cc34)cn2)CC1 96274053 UHZICSPIFLEQHT-UHFFFAOYSA-N 444.539 4.190 0 1 IIAF Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3nnnc3C)cc2)cc1 96284083 LLLIYKLRWQOPGZ-UHFFFAOYSA-N 430.516 4.406 0 1 IIAF COc1ccc(Nc2ncc(NCc3ccccc3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113151380 RINLARSQCBGOPE-UHFFFAOYSA-N 438.495 4.483 0 1 IIAF Cc1ccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1 169354409 TZARPZJTYSMAPS-OASJLCFRSA-N 436.571 4.260 0 1 IIAF Fc1ccc2[nH]cc([C@@H]3CCCN(c4ncnc5cc(N6CCOCC6)ccc45)C3)c2c1 205134293 CDMPBVAZJOLBBI-QGZVFWFLSA-N 431.515 4.471 0 1 IIAF Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O 220138874 KILRLNJOBPEYAV-GOSISDBHSA-N 429.307 4.282 0 1 IIAF CCN(CC)CCN(Cc1ccc(Cl)cc1)c1ccc2cc(C(=N)N)c(=O)oc2c1 473136974 VVYLUODGYRRACW-UHFFFAOYSA-N 426.948 4.079 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c2c1 586877907 WFGOEFLDYFYZMI-UHFFFAOYSA-N 425.554 4.023 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2c1 586881350 WUPHMQAFFCERIH-JLHYYAGUSA-N 449.488 4.241 0 1 IIAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc5c(cc4[nH]3)NC(=O)CC5)c2)cc1 586931421 SWPPDPGONNWHRT-UHFFFAOYSA-N 446.532 4.248 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 586935395 GXQHVQZBFWYYGU-NSHDSACASA-N 431.370 4.037 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3cccc(OCn4cc(Cl)cn4)c3)nc-2[nH]1 587082105 KLBOZOTZDAHDJV-UHFFFAOYSA-N 447.886 4.176 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccc(NC(=O)C(C)(C)C)c3)[nH]c2c1 587242313 SFQYYTYJRACWMY-UHFFFAOYSA-N 428.558 4.245 0 1 IIAF Cc1nn(C)c(C)c1[C@]1(/C=C\N(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338531 CSZDAAOZQULZRI-HIYCYYHXSA-N 435.499 4.211 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)c1ccc(Cl)cc12 587615092 VZYIEAAXTCIMJJ-UGKGYDQZSA-N 442.876 4.080 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(C(F)(F)F)cccc12 587710830 FQCIHGLGGWEVAK-CQLKUDPESA-N 429.211 4.337 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NC(=O)CCC(=O)O)cc2)N1 587739643 BVDUDKDYSSVKNK-LAJNKCICSA-N 449.320 4.189 0 1 IIAF COc1cc(OC)c([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1Br 962623643 LLNXMHVVFAYXSF-GTJPDFRWSA-N 436.346 4.449 0 1 IIAF C[C@@]1(c2ccc(O)cc2Br)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962633202 HIEWXNRQFKTEOE-VXKWHMMOSA-N 441.325 4.065 0 1 IIAF CC1(C)N(Cc2ccccc2)CCC[C@]12N[C@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962647896 YZPUYWULJLWPEU-NZQKXSOJSA-N 448.485 4.454 0 1 IIAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@]2(CCn3cccc32)N1C(=O)c1ccc(Cl)cc1 963004129 FNIDBFHANMKFRG-CJFMBICVSA-N 445.906 4.422 0 1 IIAF COc1ccc(-c2nc3cc(C)ccn3c2[C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963016097 CGWYEIDBAYSXRY-WXTAPIANSA-N 438.531 4.461 0 1 IIAF COC[C@H](C1CC1)N(c1ccc(Cl)cc1)c1cnc(C(=O)[C@@H]2C[C@@H]2C(=O)O)c(OC)c1 1772584115 OXOCOHAWBWDYCR-CEXWTWQISA-N 444.915 4.210 0 1 IIAF CC(C)Oc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(=N)[nH]1 1857614485 YUDGAQFNCLUPQK-UHFFFAOYSA-N 426.524 4.340 0 1 IIAF COc1ccccc1Nc1ncnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c12 4760963 MCKBRRVJTLKILF-UHFFFAOYSA-N 432.571 4.173 0 1 IIAF Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@@H](C)C(=O)NCCc1ccc(Cl)cc1 8605101 YYFLKTZXIHJCMW-KRWDZBQOSA-N 448.954 4.284 0 1 IIAF COc1ccc(CCNC(=O)c2ccc3c(c2)ncn3-c2ccc(F)cc2F)cc1OC 9500604 SOQFSGOHDUYZGM-UHFFFAOYSA-N 437.446 4.293 0 1 IIAF CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCC(=O)CC)cc(O)c1C(=O)O 14594426 KFKDPBHDQRZEBN-UHFFFAOYSA-N 444.480 4.365 0 1 IIAF biogenic CCN1CC[C@]2(c3cccc(O)c3)Cc3c([nH]c(C(=S)N(CC)CC)c3C)C[C@H]2C1 26746435 OKEJUUXCJQLBBK-UQBPGWFLSA-N 425.642 4.424 0 1 IIAF COC(=O)C[C@H](NC[C@@H]1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1 27520127 COAZJQLEWBNTGL-YKSBVNFPSA-N 445.538 4.376 0 1 IIAF CC[C@@H](Oc1cc(C)ccc1Cl)[C@@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 28352269 QQKDFOMOMVSUHG-FCHUYYIVSA-N 443.975 4.147 0 1 IIAF O=C(NCc1ccccc1)N[C@@H](CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O 28373134 YKFFKLLBAOJGON-QFIPXVFZSA-N 438.572 4.275 0 1 IIAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3CN(C(N)=O)CC[C@H]3[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@H]12 28712090 FBLQVORKPRKPTE-RRVPNGAVSA-N 449.526 4.115 0 1 IIAF CCCN(C(=O)CC(=O)O)C1=C(C)C[C@H](c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O 28869630 CCFUBKFBAQEAGV-PGRDOPGGSA-N 449.551 4.291 0 1 IIAF C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)/C(C)=C/C 33832790 RVGGCRQPGKFZDS-NDWUKAGOSA-N 426.465 4.393 0 1 IIAF biogenic,in-vitro O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1C1CC(F)(F)C1 68196622 IWIMOEAKEUYTRF-KRWDZBQOSA-N 440.368 4.196 0 1 IIAF CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C5=C[C@](O)(CO)OC5=O)CC[C@]4(C)C3=CC[C@@H]12 72124893 DKUCZRZGAXYSEA-QEGAZGIWSA-N 442.596 4.325 0 1 IIAF in-vitro Cc1oncc1C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72185145 GRVARVTXMWWZOZ-NRFANRHFSA-N 444.457 4.381 0 1 IIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@H]1CO 95878138 LOOHRKFZWCKLPQ-RWUBSVTLSA-N 430.523 4.436 0 1 IIAF O=C(CSc1nc2nncc-2c(O)n1-c1cccc2ccccc12)Nc1ccccc1F 103976283 SCNDDCJNGZQIQE-UHFFFAOYSA-N 445.479 4.496 0 1 IIAF O=S(=O)(c1ccc(-c2nnn[nH]2)cc1)N(CCC1CC1)c1cc2ccccc2s1 115232781 MAZIKMFPLIHSOO-UHFFFAOYSA-N 425.539 4.077 0 1 IIAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(C)c(Cl)c1)C(=O)N1CCCC1 137855165 XONDGCOKZIFMSP-MRXNPFEDSA-N 444.992 4.113 0 1 IIAF COc1cc(-c2cnn(CCCC(=O)O)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144899828 GBCGIDPENFRXEC-NRFANRHFSA-N 432.398 4.202 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@H]1CCCOC1 169018858 NKIKKVIRCFKCOG-ACIOBRDBSA-N 440.628 4.293 0 1 IIAF CO[C@H](C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697204 HVESNMTZXGJVII-SBHAEUEKSA-N 430.589 4.085 0 1 IIAF CNC(=O)COc1cccc([C@H](C)Nc2cc(-c3ccc4ccn(C)c4c3)nc(C)n2)c1 205824622 KUFZWPSIGAMZQV-INIZCTEOSA-N 429.524 4.242 0 1 IIAF O=C(O)Cn1c(=O)c(Sc2ccc(Br)cc2)nc2ccc(Cl)cc21 299866442 OZSDTNZORDSUDU-UHFFFAOYSA-N 425.691 4.048 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 299884469 TVYUNDBXUDSSSR-CCMJGWDWSA-N 438.330 4.291 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(Cl)ccnc3[nH]2)C[C@H](C)O1 586967826 GRRMREGMEIJLRC-STQMWFEESA-N 440.960 4.460 0 1 IIAF CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586982657 NULVWNGYRZUGBK-AWEZNQCLSA-N 436.375 4.345 0 1 IIAF CCOC(=O)CC[C@@H](C(=O)OCC)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586989435 IQTIHCFHCVMDMD-MRXNPFEDSA-N 433.460 4.142 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H]1[C@@H]1COCCN1C(=O)OC(C)(C)C)CC2=O 587477242 QEBAIVYFBKXNHW-HHJKRLRDSA-N 445.556 4.485 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(C)c1c(C(F)(F)F)cccc12 587713430 NRJUSCJLNOOISM-DYBLOJMWSA-N 443.238 4.361 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CC2(F)F)N1 587722939 UPXKAGFNZDZFNG-QGHHPUGFSA-N 435.284 4.204 0 1 IIAF COc1ccc([C@]2(Cc3ccncn3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587780017 XKVHBOBRCDVHRE-PEBXRYMYSA-N 442.332 4.407 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587803374 ABRPPOVMUYNLSY-YEJXKQKISA-N 434.305 4.072 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587808663 OCZWAXKGDZPBER-RRMDADRESA-N 436.321 4.184 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Cl)cc2S(C)(=O)=O)N1 587851956 YONRYTDMDSMXTK-VVVCHXIZSA-N 432.742 4.269 0 1 IIAF COc1cncc(NC(=O)COc2ccc(C(=O)c3ccccc3Br)cc2)c1 653796388 GXRKUIKZGGPQBE-UHFFFAOYSA-N 441.281 4.101 0 1 IIAF CC(=O)c1ccc2c(c1)[C@@H](c1cn(C)c3ncccc13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962622901 KFURPKRTWOUQLL-SFTDATJTSA-N 449.507 4.112 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3ccccc3)(c3ccc(F)cn3)N12 962670479 QWRFZRKNOMVACL-IZZNHLLZSA-N 427.479 4.159 0 1 IIAF O=C([C@@H]1Cc2ccccc2[C@H](c2c(Cl)ncnc2NCc2ccccc2)N1)C(F)(F)F 962766402 ODYFIPCRINVPOQ-FUHWJXTLSA-N 446.860 4.477 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2csc(-c3ccc(Br)cc3)n2)N1 962907811 JBTSBLSMIIERGE-YOEHRIQHSA-N 433.302 4.400 0 1 IIAF CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1cccc(Cl)c1 1857545185 ONXQRZAOAWULBR-UHFFFAOYSA-N 439.895 4.474 0 1 IIAF CC(C)=CC[C@@H]1C(=O)c2c(O)cc3c(c2O[C@H]1c1ccc(O)cc1O)C=C[C@@](C)(CO)O3 1857597073 QGJYJHJRSGFXRO-LAMXGVLKSA-N 438.476 4.249 0 1 IIAF O=C1C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(Cl)c(Cl)c3)c2N1 1911575343 RGCQNTIZKRTYPT-HXUWFJFHSA-N 447.709 4.472 0 1 IIAF CC(C)CC(=O)OCC1=C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@@](C)(CC(=O)O)O2 2356430495 MCWMHXJEXJBWNW-KIQNGDDOSA-N 436.589 4.492 0 1 IIAF COc1ccccc1CN[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@@]21CCC(=O)NC1CC1 2356816189 CYRMTESEMRZAPW-VNRZQXBUSA-N 428.617 4.180 0 1 IIAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccccc1 770018 FGNCEURNHIFZGF-ZCYQVOJMSA-N 429.520 4.169 0 1 IIAF CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(C)nc21 13671807 VVGYTKPWIXNEOX-UHFFFAOYSA-N 446.507 4.161 0 1 IIAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(SC)cc2)[C@@H]1Oc1ccc(C(=O)O)cc1 27209714 YYQGHRBOVSGENB-OAQYLSRUSA-N 442.537 4.370 0 1 IIAF CC(=N)N1CCC(Oc2ccc3c(c2)ncn3Cc2ccc3ccc(C(=N)N)cc3c2)CC1 28019316 AWEIIFPVOMBPBD-UHFFFAOYSA-N 440.551 4.362 0 1 IIAF C[C@H](CNc1cccc(-c2csc(C(=O)O)n2)c1)NC[C@H](O)c1cccc(Cl)c1 28948443 DQMWSMOQNQEGLL-YJYMSZOUSA-N 431.945 4.285 0 1 IIAF CCOc1c2c(c(-c3cc(OC)c(OC)c(OC)c3)c3cc4c(cc13)OCO4)C(=O)OC2 42889174 MMYUUVSCGGNCOM-UHFFFAOYSA-N 438.432 4.330 0 1 IIAF O=C(N1CCOCC1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2Cl)CC1 49112651 YUNYXRWJEBHDLA-OAQYLSRUSA-N 434.367 4.153 0 1 IIAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCCCC3)c2cc1OC 82136405 HEVQTIKGNATRFL-UHFFFAOYSA-N 448.571 4.113 0 1 IIAF CCOCCN(CCOCC)C(=O)c1cnc(NC2CCCC2)nc1-c1ccc(F)cc1 82139665 ORIVEERYVZGTIL-UHFFFAOYSA-N 444.551 4.152 0 1 IIAF CC[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 95552584 ULQNPKKFMCJZRI-IZJBLZTJSA-N 428.479 4.322 0 1 IIAF CC(C)c1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2cc1Cl 96271069 HVIRKPCDRCJKIP-RDJZCZTQSA-N 433.980 4.488 0 1 IIAF COCCOc1ccn2c(-c3ccc4cccc(OC5CCN(C)CC5)c4n3)cnc2c1 103240606 XZMAHDRRCQRMHC-UHFFFAOYSA-N 432.524 4.048 0 1 IIAF Cc1ccc(-c2cc(C(=O)N[C@H](C)CN3CCOCC3)cc(-c3nccs3)c2)c(F)c1 113756589 GHLPDYIGWHLKGK-QGZVFWFLSA-N 439.556 4.375 0 1 IIAF CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)[C@@H](C)n2ccnc2)[C@@H]1c1ccccc1 169341874 KURCIUMHMKXRML-UWBTVBNJSA-N 447.535 4.326 0 1 IIAF Cc1cc(OCC2(C(=O)O)CC2)ncc1-c1cnc(-c2ncc(C(F)(F)F)[nH]2)c(F)c1 218560979 JPLNQJCUHJFASJ-UHFFFAOYSA-N 436.365 4.244 0 1 IIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)C[C@H]2CCCC[C@H]21 586957482 BGLMCYNHNNHONW-YSGRDPCXSA-N 439.537 4.029 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(F)c(Br)c4[nH]3)cc12 587038328 QTUDVIBVCAWBFT-QMMMGPOBSA-N 436.310 4.212 0 1 IIAF FC(Br)(Br)c1nc2cccc(I)c2[nH]1 587087087 LSNSJOJHIHRFLD-UHFFFAOYSA-N 433.844 4.037 0 1 IIAF COC(=O)c1ccnc2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c12 587120625 QXEDJLPMSUZHNE-UHFFFAOYSA-N 438.369 4.140 0 1 IIAF COC(=O)c1cc2[nH]c(-c3cc(I)ccc3Cl)nc2cc1OC 587183040 QMKCVYOQZDDPKP-UHFFFAOYSA-N 442.640 4.283 0 1 IIAF COc1cc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccn1 587341998 YCQHUJPNMIPABQ-ISKFKSNPSA-N 437.423 4.054 0 1 IIAF C[C@@]1(c2cc(N3CCOCC3)ccc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342989 IURAXBOGFMBGRP-AHWVRZQESA-N 448.494 4.224 0 1 IIAF CCn1ncc([C@]2(/C=C\N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C 587344686 XSFSTOWYYKGYFB-VPHVAALZSA-N 435.499 4.386 0 1 IIAF COC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587527579 WYRDXDIWAGSFNA-VWLOTQADSA-N 440.492 4.015 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587594146 LIBHBPMPHYASLD-YOMUGFJLSA-N 425.481 4.370 0 1 IIAF CC(=O)Nc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587739540 ANKLTMGLMFHBBC-GTJPDFRWSA-N 449.320 4.189 0 1 IIAF CCOC(=O)c1cc(Br)c2nc(-c3ccc([C@H]4C[C@H]4C(=O)OC)cc3)[nH]c2c1 587784047 DEDKAIGUTQUGPM-HUUCEWRRSA-N 443.297 4.446 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587793927 FOVZAQJYGIJSQX-JLCFBVMHSA-N 448.332 4.462 0 1 IIAF COc1nc(C(=O)[C@H]2C[C@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(C)c2ccccc12 1772653128 DZNDJYYQJOMNIM-RBUKOAKNSA-N 431.492 4.398 0 1 IIAF CCOP(=O)(OCC)[C@]1(Cc2ccccc2)N=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 1857568419 RAACRCLRUKGFAS-QTEQDKRBSA-N 440.436 4.082 0 1 IIAF COc1ccc(/C=C/C(=O)O[C@H]2Cc3c(ccc4ccc(=O)oc34)OC2(C)C)cc1OC 1857751004 WBMBYYALJVIKKC-LTSKSLEPSA-N 436.460 4.149 0 1 IIAF CC(C)CNc1nc(-c2ccccc2)nn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 1911570648 JJRQWDYTBOLVKS-UHFFFAOYSA-N 426.524 4.418 0 1 IIAF O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccc(F)cc1 13743420 DCGNOAVYFWPWHT-UHFFFAOYSA-N 425.479 4.476 0 1 IIAF CC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)(c1ccccc1)c1ccccc1 13766201 UKNFGTDGTJBATH-MTQWGCILSA-N 447.623 4.007 0 1 IIAF O=C(Nc1ccccc1)Oc1ccc(C[C@H](NC(=O)c2ccccc2Cl)C(=O)O)cc1 13818765 JVHUIQRCPAFJFS-FQEVSTJZSA-N 438.867 4.377 0 1 IIAF O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@H](CN1CC[C@H](O)C1)c1ccccc1 36190524 YURULKGWGZYSBI-SIKLNZKXSA-N 444.453 4.070 0 1 IIAF CC1=C(C(=O)OC2CCCC2)[C@H](C(=O)c2ccc(-c3ccc(Cl)cc3)o2)NC(=O)N1 40762740 NARVGGLXMJZBJS-LJQANCHMSA-N 428.872 4.224 0 1 IIAF COc1ccc(C[C@@]2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1C(F)(F)F 49112968 RTVTVBAMFSTSSP-JOCHJYFZSA-N 435.442 4.381 0 1 IIAF Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(N3CCOCC3)c2)c1 66080109 KQJZPQPHELJOLQ-UHFFFAOYSA-N 434.565 4.475 0 1 IIAF O[C@H](CNCCNC1CCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72178726 XWXQZTOXODRRBR-MRXNPFEDSA-N 435.412 4.428 0 1 IIAF COc1cc2nc(N3CCOCC3)nc(NCc3cccc4ccccc34)c2cc1OC 82136413 UMPPXQBJITXJLS-UHFFFAOYSA-N 430.508 4.249 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(OC(F)(F)F)c4)ccc31)[C@@H]1CC[C@H](C2)N1 82158636 MXQRYUKHQQGBEL-PXAZEXFGSA-N 436.455 4.259 0 1 IIAF CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2-c2cc[nH]n2)C(=O)O)=N1 96908795 AJLMEBVBHHQLGT-SFHVURJKSA-N 428.945 4.158 0 1 IIAF O=C(CCSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc(Cl)c(Cl)c1 103207132 OTDWDQNDRSPBHH-UHFFFAOYSA-N 449.323 4.290 0 1 IIAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)cc3n(Cc3ccsc3)c2cn1 117683566 YITZLEHWDLDKBR-UHFFFAOYSA-N 441.564 4.243 0 1 IIAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN([C@H](C)C(C)C)C(=O)N2c1cccc(Cl)c1 143097374 WWPGRSUZWJAQMC-LSDHHAIUSA-N 429.952 4.400 0 1 IIAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(Cl)cc1 199682073 GTLOCDKNYFCLNI-ZEQRLZLVSA-N 447.044 4.202 0 1 IIAF C[C@H](CO)CCC[C@@H](C)[C@H]1[C@H](O)C[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255245025 NHNHDZACHWAKJW-RPUQOWMHSA-N 436.677 4.383 0 1 IIAF COc1ccc2c(C)c(CCc3nc4c(F)cnc(Br)c4[nH]3)c(=O)oc2c1C 586917956 GKQXUIGNLREAHL-UHFFFAOYSA-N 446.276 4.377 0 1 IIAF O=S(=O)(Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1)C1CCCC1 586923988 CYLYNLOJDDFRFM-UHFFFAOYSA-N 427.242 4.081 0 1 IIAF Fc1cnc(Br)c2[nH]c(CCn3ncc4cc(Br)ccc43)nc12 587002771 NSJADBMSHOCBPI-UHFFFAOYSA-N 439.086 4.214 0 1 IIAF FC(F)(F)c1nn(CCc2nc3cc(Cl)nc(Cl)c3[nH]2)cc1Br 587118129 KGTMHBFJGYFSQK-UHFFFAOYSA-N 429.027 4.485 0 1 IIAF COC(=O)[C@@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336368 TWVCKPJQUNZEPP-OFNKIYASSA-N 428.362 4.237 0 1 IIAF COc1cc2c3c(c1)O[C@](CCC(=O)CCC(=O)O)(c1ccc(Cl)cc1)[C@@H](C2)C3=O 587424456 ZQHUOBNIXMWDBR-FDDCHVKYSA-N 428.868 4.206 0 1 IIAF O=C(COc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)NCC1CC1 587580203 ROHXQBKXRWIWAT-ZEQKJWHPSA-N 445.471 4.000 0 1 IIAF O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)n1ncc2ccc(Cl)cc2c1=O 587651095 CDSKVZVOMYRUIS-UHFFFAOYSA-N 431.201 4.136 0 1 IIAF COc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F 587725686 RJCZUWHKAMHFNP-PRWKNARSSA-N 440.284 4.379 0 1 IIAF COc1ccc([C@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587739438 GWLWRZHAIRFFAL-JOJMYKIBSA-N 449.364 4.459 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2CN(Cc3ccccc3)CCO2)N1 587766998 IBBFPMNLJCWRNS-UJUVCNOISA-N 433.365 4.239 0 1 IIAF CCc1ccc(-c2nc3ncccn3c2[C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963233527 OWNSOACPLVECCW-ISKFKSNPSA-N 449.514 4.195 0 1 IIAF CNCCN(C)C(=O)[C@@H](C)C1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1857751214 KGPLDOIMINISSS-VNXLSESOSA-N 440.584 4.205 0 1 IIAF O=C(Nc1ccc(F)c(Cl)c1)C1=CN2CCN(Cc3cccc(Cl)c3)C(=O)N=C2O1 205219550 MZHZZAAHZKNLIQ-UHFFFAOYSA-N 449.269 4.236 0 3 IIAF CCCCc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 13826210 PPOBLVWTWPSATJ-FQEVSTJZSA-N 425.525 4.206 0 1 IIAF CC(=O)N1CC[C@@H](C)c2c(C)ccc(CCN3CCN(c4noc5ccccc45)CC3)c21 28528075 ZEBDIAQRPDZLLQ-LJQANCHMSA-N 432.568 4.361 0 1 IIAF C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]21 40423168 BKQXLKBEZUKCRP-NCDPUURDSA-N 438.640 4.336 0 1 IIAF COc1ccc(C(=O)c2c(C)n(Cc3cccc(O[C@@H](C)C(=O)O)c3)c3ncccc23)cc1 40860536 OMBSMQLLFJMMRZ-KRWDZBQOSA-N 444.487 4.485 0 1 IIAF CC(C)(O)CC[C@H]1C(=O)c2c(O)cc3c(c2O[C@@H]1c1ccc(O)cc1O)C=CC(C)(C)O3 59586748 FXDRUEMCGJCRDH-KSFYIVLOSA-N 440.492 4.471 0 1 IIAF biogenic,in-vitro O=c1nc(N(Cc2cccnc2)c2cccnc2)oc2cc(OCc3cccnc3)ccc12 95558890 JNVZYXMWYPZSJT-UHFFFAOYSA-N 437.459 4.290 0 1 IIAF CCOC(=O)[C@]1(C(=O)Nc2ccccc2Cl)C[C@H]1c1cc(OC)c(OC)c(OC)c1 95593390 LUXJCQJRSKGJIV-RCDICMHDSA-N 433.888 4.041 0 1 IIAF COc1cc(O)c(C)c2c1[C@@H](c1ccc3n1C(=O)c1c-3nc3ccccc3c1O)O[C@@H](C)C2 96927718 YMMHCLHJARLKFK-UOXLDJKESA-N 442.471 4.484 0 1 IIAF O=C1NC[C@H](c2ccc(C3CCC(N4CCOCC4)CC3)cc2)N1c1ccc2[nH]cnc2c1 116828922 IVJVPOPTXDKMTO-BPOAOHNVSA-N 445.567 4.192 0 1 IIAF CN(CC(=O)N1CCCC1)CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 147589150 FCCVOMZNWXHDNC-UHFFFAOYSA-N 449.624 4.129 0 1 IIAF CC(C)c1nc2c(c(Nc3ncccn3)n1)CCN(c1ncccc1C(F)(F)F)CC2 168937150 DTVDJTKZWIYBES-UHFFFAOYSA-N 429.450 4.153 0 1 IIAF NC(=O)c1cccnc1OCc1ccc(-c2ccc(OC[C@H]3CCCO3)cc2Cl)cn1 169348935 ULNNPSUIRHYVGT-GOSISDBHSA-N 439.899 4.033 0 1 IIAF Cc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1 169354410 TZARPZJTYSMAPS-FKCDAAJZSA-N 436.571 4.260 0 1 IIAF CC(C)Cn1c(O)cn(Cc2ccc(-c3cccc(CN4CCC[C@H](C)C4)n3)cc2)c1=O 169729151 SXUCREVHMBUKAA-FQEVSTJZSA-N 434.584 4.354 0 1 IIAF O=C(N[C@@H]1CCCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205011324 ONVNDGIKZIBRJW-JOCHJYFZSA-N 425.536 4.409 0 1 IIAF Cc1ncc([C@H](CNC(=O)c2ccc(Cl)cc2Cl)N2CCC(Cl)CC2)cn1 207649505 CUUNVYRBMPOVNR-SFHVURJKSA-N 427.763 4.266 0 1 IIAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2ccnn2c1)C(=O)C1CC1 299822200 HQNVJESUZFWSCE-UHFFFAOYSA-N 445.441 4.406 0 1 IIAF O=[S@](CCCc1nc2cncc(Br)c2[nH]1)c1ccc(Br)cc1 586960303 OFVMKOXRALBINE-JOCHJYFZSA-N 443.164 4.223 0 1 IIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C)c(F)cc5[nH]4)nc3n2)cn1 587128488 NYUIWJFAJZFYOF-UHFFFAOYSA-N 440.433 4.054 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1c(-c3ccc(OC)cc3)nn3ccnc(O)c13)CC2=O 587480173 CNJPCDMQWLJYQA-HXUWFJFHSA-N 445.475 4.475 0 1 IIAF CC(=O)OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517821 VWWAARZKGVXZEM-AVRWGWEMSA-N 443.540 4.090 0 1 IIAF Cc1nn(C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1Br 587539750 JECJFEWRFQFNKR-DYESRHJHSA-N 443.297 4.389 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1c2cnn1-c1ccccn1 587582803 RDANEHLRNZFXOP-WIOPSUGQSA-N 425.444 4.166 0 1 IIAF Cc1nc(COc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)no1 587589265 WVTZVENNEFMSDX-XUZZJYLKSA-N 430.416 4.366 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)N(C(=O)OC(C)(C)C)C2(C)C)N1 587762286 SCEWMVCMHCVHCV-PRWKNARSSA-N 441.341 4.264 0 1 IIAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1sccc1Cl 653912891 OXGRRAXBJQCONA-UHFFFAOYSA-N 427.309 4.283 0 1 IIAF O=C1CC[C@]2(c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c2cccc3c2N1CC3 962634036 HPFJRCFFDDKKMS-GIGWZHCTSA-N 435.571 4.360 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](c2ccc3ccc(F)c(F)c3n2)c2scnc2C[C@@H]1C(=O)O 963138565 HZVHALOHFDVUBD-PBHICJAKSA-N 447.463 4.305 0 1 IIAF CCC[C@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc(OC)cc2OC)C(=O)OC)cc1 1772598395 XBVMXQBXLSWQAC-BXKMTCNYSA-N 443.540 4.092 0 1 IIAF CCOC(=O)C1=C(C)N(S(=O)(=O)c2ccc(C)cc2)C(SC)=N[C@H]1c1ccccc1 1857585684 WCWMXNVTIKENDN-FQEVSTJZSA-N 444.578 4.297 0 1 IIAF COc1ccc2c3c1O[C@@H]1[C@@H]3[C@@H](CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](NCC1CC1)C2 1911577886 HIDDSBQOMWJVFM-PJYYTKBGSA-N 448.563 4.008 0 1 IIAF CN1CCN(c2ccnc3ccc(NC(=O)Nc4ccc5c(c4)CCCC5=O)cc23)CC1 45230771 ZFSTZCICJFOCDB-UHFFFAOYSA-N 429.524 4.150 0 1 IIAF CC(=O)Nc1cccc(-c2csc(N3CCC[C@H]3C(=O)NCc3ccc(F)cc3)n2)c1 82195513 PDBIYCALGYGGCG-NRFANRHFSA-N 438.528 4.193 0 1 IIAF O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1 84708997 XFVGWEJQGGMTKW-HNNXBMFYSA-N 444.929 4.383 0 1 IIAF CCN(Cc1cccc(C(=O)NCc2ccc(CCC(=O)O)cc2)c1)C(=O)c1ccccc1 96929004 RGODLJWLMHYDJI-UHFFFAOYSA-N 444.531 4.296 0 1 IIAF COC(=O)[C@]1(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C=C1CO 98083539 JWHSEPOFVRPVLP-QFIPXVFZSA-N 434.319 4.058 0 1 IIAF CCCCCc1ccc(/C=C/C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692483 UZESQRCECKSIRG-BUHFOSPRSA-N 429.480 4.358 0 1 IIAF C[C@@H](NC(=O)c1ccccc1)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 140032415 FYFUSWLQUYBBGM-GAKIBJFNSA-N 442.987 4.241 0 1 IIAF CC(C)CNc1ncc(Br)n2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 200214098 NBAXGQMDAKCKIW-UHFFFAOYSA-N 428.334 4.119 0 1 IIAF N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3ccon3)csc12)Cc1ccccc1 223695837 AVZZJAPXWXQFKC-KRWDZBQOSA-N 428.521 4.390 0 1 IIAF CC1CCC(NS(=O)(=O)Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)CC1 586953802 ZXKSXOCNXOLDCR-UHFFFAOYSA-N 425.860 4.113 0 1 IIAF O=[S@@](CCCc1nc2cc(C(F)(F)F)ncc2[nH]1)c1ccc(Br)cc1 586961216 SVTHAQPQJNOQOJ-VWLOTQADSA-N 432.265 4.480 0 1 IIAF O=C(O)c1cc(F)cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586961537 RVPBSPIGWJOREG-VMDGZTHMSA-N 443.500 4.095 0 1 IIAF CCOc1cc(/C=C\c2nc3c(C(=O)OC)ccnc3[nH]2)cc(Br)c1OC 586978415 RFTFIRZTBXOMGJ-WAYWQWQTSA-N 432.274 4.085 0 1 IIAF COc1ccc(C(=O)c2ccccc2-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1F 587145292 WALYIOSJZIOBBY-UHFFFAOYSA-N 444.510 4.360 0 1 IIAF Cn1c(C(F)(F)C(=O)O)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331352 QDAYVEMOVSZLPR-SIKLNZKXSA-N 445.393 4.321 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc1)O2 587400539 QMYXUONGAQHFOE-QFIPXVFZSA-N 437.540 4.341 0 1 IIAF Nc1ccc2c(c1)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587581356 WAJFJBGECZEMFQ-WNCULLNHSA-N 435.435 4.424 0 1 IIAF CCOC(=O)Cc1c(-c2ccccc2Br)[nH]c2ccc(S(C)(=O)=O)cc12 587648342 DGBFOUWYMSNDHT-UHFFFAOYSA-N 436.327 4.107 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(F)cccc2N2CCOCC2)N1 587723616 XZTKHMWMLQNGSD-ASSNKEHSSA-N 437.328 4.362 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(CN3CCOCC3)s2)N1 587847636 LWXXCVRIUPCMKP-BLVKFPJESA-N 425.367 4.106 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)Oc1ccc(F)cc1F 587868381 MBXMVYVYPLNDGE-JTQLQIEISA-N 427.329 4.358 0 1 IIAF O=c1cc(C(F)(F)F)c2ccc(OCCNC3CCN(Cc4ccccc4)CC3)cc2o1 653788936 FDDWWWOIEISVTE-UHFFFAOYSA-N 446.469 4.445 0 1 IIAF CC[C@@]1(c2ccc(C3OCCO3)s2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962675793 WYCFRIFZPKUTSI-BJKOFHAPSA-N 438.549 4.094 0 1 IIAF CC(C)c1nn(C)c2c1[C@@](CC(=O)C(F)(F)C(F)(F)F)(c1ccc(F)cc1)NCC2 962920062 QNLPXRCSBNDMLC-GOSISDBHSA-N 433.396 4.229 0 1 IIAF COc1ccc([C@]2(CC(C)(C)C(=O)O)N[C@@H]3CC[C@@H]3c3ccc(OC)cc32)c(OC)c1 962995230 MPIMNXBRWAIIME-JYMRHQFYSA-N 425.525 4.306 0 1 IIAF CNC(=O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(OC)c(NC)c(F)cc2c1=O 1857572186 PIQHSKFGXDTYOT-UHFFFAOYSA-N 445.494 4.266 0 1 IIAF Cc1ccc2c(=O)n(C)c(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nc2c1 1857595782 UDKAKFOOAOJAIX-UHFFFAOYSA-N 430.533 4.369 0 1 IIAF CC(C)CCNC(=O)[C@@H](C)OC1=CC2=C3C=CNc4c3n(c(=O)c3ccccc43)[C]2C=C1 2356857259 CXUVDKSBFKRXPF-MRXNPFEDSA-N 428.512 4.109 0 1 IIAF CCCCN1C(=O)[C@H](CC(=O)NCc2cccs2)CC(C(=O)N(C(C)C)C(C)C)=C1C 61921673 KYWRIUDBCSMVAA-IBGZPJMESA-N 447.645 4.322 0 3 IIAF O=S1(=O)c2ccc(Br)cc2N2CCC[C@@H]2CN1Cc1ccc(Cl)cc1 61931059 MCUBTOREZFUZPP-MRXNPFEDSA-N 441.778 4.276 0 3 IIAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCCC2)C(=O)O)cc1 13445286 UYBXVMRNGPTDTI-QHCPKHFHSA-N 444.531 4.381 0 1 IIAF Cc1cccc(N2C(=O)CN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)C2=O)c1 13492840 QYOGWOJOKMYAOA-UHFFFAOYSA-N 432.263 4.450 0 1 IIAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1ccc2nc3n(c2c1)C(=O)c1ccccc1-3 26380578 NBSLEPZXJWLWAD-QBHDBVHESA-N 443.459 4.126 0 1 IIAF COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@@H]2O)c(OC)c1 28468399 YAZAWKGEFRFMGR-USZFVNFHSA-N 433.548 4.144 0 1 IIAF Cn1ncc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1ccc(C(F)(F)F)cc1 28889810 USCADKPEUOMTCP-UHFFFAOYSA-N 432.402 4.075 0 1 IIAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)nc2N1 35801598 CGVZEZGEEUBAEK-UHFFFAOYSA-N 448.542 4.240 0 1 IIAF COc1ccccc1[C@@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1 96177234 FZHVSOARDFCKBS-JOCHJYFZSA-N 444.491 4.093 0 1 IIAF Nc1ncnc2c1c(-c1cccc(OC[C@H]3CCCCO3)c1)cn2C1CC(CN2CCC2)C1 116190191 UTHVKVUADCCITP-ZOGYUUGASA-N 447.583 4.285 0 1 IIAF in-vitro COc1ccc(-n2c(O)c(Cl)c(Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2O)cc1 169689182 JUWZGBQVKTZVRP-UHFFFAOYSA-N 440.887 4.092 0 1 IIAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(Nc3ccccc3OC)c2cn1)c1ccccc1 210831372 NBKSMHVWMPRQNP-LJQANCHMSA-N 432.484 4.219 0 1 IIAF CC[C@H]1SC(N/N=C(/COc2ccccc2)c2ccc(Br)cc2)=NC1=O 214541420 ZCPTUDADVBGRTC-VULIGXMUSA-N 432.343 4.230 0 1 IIAF CN[C@H](C)[C@H]1C(=O)C[C@]2(C)[C@H]3CC[C@H]4[C@](C)(CO)[C@H](N(C)C)CC[C@]45C[C@]35CC[C@]12C 255202398 CKPYTJMQMXEYGC-VNKFOQNKSA-N 430.677 4.115 0 1 IIAF C[C@H]1C[C@H](O)[C@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](NC=O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 255209043 FFBKXNVIQQUUJG-NFADKULFSA-N 442.688 4.459 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(F)c(F)c(F)c2[nH]1 586936486 NPYHEBXQKWZMGN-CYBMUJFWSA-N 443.516 4.370 0 1 IIAF Cn1ccnc1[C@]1(c2ccc(N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342354 NEXJXJLNVWKAKY-RCZVLFRGSA-N 429.451 4.150 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccccn1)(c1cc(Br)ccc1N)[C@@H](C2)C3=O 587417106 IQJHTOFBMDPZGU-KSFYIVLOSA-N 437.293 4.126 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cnn(-c4ccc(Br)cc4)c1C)[C@@H](C2)C3=O 587417459 KSYCOZKZPNSAFR-HRAATJIYSA-N 425.282 4.441 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OC(=O)c3ccnn3C)c2)N1 587762361 XZKXDCRNVGGANL-MPBGBICISA-N 444.304 4.165 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C1 587772392 HNKWKUYYFYDGGY-UBHSHLNASA-N 425.342 4.205 0 1 IIAF COc1ccc(OC)c([C@@]2(CCC(=O)O)c3ccsc3CCN2Cc2cccn2C)c1 962369408 DFKLUFRURXMJPD-XMMPIXPASA-N 440.565 4.271 0 1 IIAF COc1cc2c(cc1OC)[C@H](c1cc(Br)cc3c1OCOC3)N(C)[C@H](C)C2 962625042 MCWVOTWBLWIHJT-MPBGBICISA-N 434.330 4.299 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2c(F)cc(F)cc2Br)N1 962958865 CYTXZQWPSCDZCA-IAQYHMDHSA-N 438.602 4.347 0 1 IIAF Cc1ccnc([C@@]2(c3cccc(I)c3)NCCc3c(C)ccnc32)c1 963085866 HWERXGRGCLBKCM-OAQYLSRUSA-N 441.316 4.136 0 1 IIAF Cc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2ccc(C(F)(F)F)cn2)n1 1772640017 KJOWYOKMZWQTHQ-IRXDYDNUSA-N 431.418 4.222 0 1 IIAF C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(OC)cc3OC)n2)c1 1857641959 IZXAWICOIQJFFX-UHFFFAOYSA-N 434.456 4.006 0 1 IIAF C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@@H](C(C)(C)O)C4)c1C 1857768253 FPKTVYNIGHYTRC-MRXNPFEDSA-N 445.563 4.267 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4152318 YNNXQWCFMNKLLE-GJECAEJISA-N 445.563 4.397 0 1 IIAF COc1ccc2c(C(=O)N(CC(=O)O)C(=O)c3ccccc3)cccc2c1C(F)(F)F 26500765 SANJKDJNMDFMPI-UHFFFAOYSA-N 431.366 4.234 0 1 IIAF CCCC[C@@H](Oc1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 26985500 MOCXCBDWCDVKND-KEWNCEBYSA-N 446.584 4.100 0 1 IIAF CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1OC 28383454 ISLXQOTWHJZSMU-UHFFFAOYSA-N 436.915 4.203 0 1 IIAF O=C(O)/C(=C/c1ccc(Oc2ccccc2I)cc1)NC(=O)C1CC1 28475923 YVDOEEDELRGSCN-WJDWOHSUSA-N 449.244 4.035 0 1 IIAF CC1=C(C(=O)O)[C@H](c2ccc(OCCCOc3cc(C)nc4ccccc34)cc2)NC(=O)N1 28706725 HJRQGDBEXBTKJY-QHCPKHFHSA-N 447.491 4.104 0 1 IIAF COC(=O)C1=C(C)N(CC2CC2)C(N(C)Cc2ccc(OC)cc2)=N[C@H]1c1ccccc1 36381710 HYVKRKLEEAJHGS-DEOSSOPVSA-N 433.552 4.397 0 1 IIAF COc1ccc(Br)cc1[C@H]1C(=O)Nc2cc(C(F)(F)F)ccc2[S@@]1=O 40833647 OFEXVTGABWGWEY-HWRSSNJWSA-N 434.233 4.278 0 1 IIAF Nc1nc(-c2ccc(Cl)cc2)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 40848247 SITCSMQBPMZCBQ-UHFFFAOYSA-N 436.899 4.128 0 1 IIAF CNC(=O)Cn1c(=O)n(C2CCN([C@@H]3CCCC4(CCCCC4)C3)CC2)c2ccccc21 49054702 BRUFUSCPTGDWCD-OAQYLSRUSA-N 438.616 4.079 0 1 IIAF CCOc1ccc2oc(C(=O)N[C@H](CCSC)c3nc4ncncc4[nH]3)c(C)c2c1 71335288 YRQMVIYITJJIGP-OAHLLOKOSA-N 425.514 4.030 0 1 IIAF Nc1ccccc1CNC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069705 IYAWLCIIIORRAM-UHFFFAOYSA-N 442.544 4.252 0 1 IIAF Cc1cc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1 84732251 WORBHNIEIGWBJJ-UHFFFAOYSA-N 439.995 4.043 0 1 IIAF O=C(c1cc(F)ccc1Cl)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1 144386304 FPVSHUCVTXGCEZ-UHFFFAOYSA-N 425.895 4.491 0 1 IIAF Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(N)c5)cc(C5CC5)nc34)cn2)cn1 145524135 XSEMRSSPNPVXTD-UHFFFAOYSA-N 449.518 4.047 0 1 IIAF O=C(N[C@@H]1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1)c1ccccc1 166276691 IWAZIMUNPQYVAF-HSZRJFAPSA-N 426.520 4.243 0 1 IIAF COc1ccccc1N1CCN(CCC(=O)NCc2ccccc2-c2ccccc2)CC1 207223797 XXDUNESUYGIQFC-UHFFFAOYSA-N 429.564 4.191 0 1 IIAF COc1cc(N[C@H](C)CCCN[C@@H](C)CCCN[C@H](C)CCCN)c2ncccc2c1 221588687 PSAFBEOKBZJKDD-QHAWAJNXSA-N 429.653 4.299 0 1 IIAF CN1CCC(c2cc3c(-c4nc(NCC5CCNCC5)ccc4Cl)ccnc3[nH]2)CC1 226047703 JAUDFHALONQPBD-UHFFFAOYSA-N 439.007 4.499 0 1 IIAF CO[C@H]([C@H](C)O)[C@@H](C)[C@H]1O[C@]1(C)C[C@@H](C)/C=C/C=C(\C)[C@@H]1O[C@H](CC(=O)O)CC[C@H]1C 255220185 ISZXEMUWHQLLTC-KFOKNQHYSA-N 438.605 4.363 0 1 IIAF COc1cccc(-c2cc(NCc3ccccc3)nc(NC[C@H]3CC[C@H](C(N)=O)CC3)n2)c1 299840930 WVPMNPDPFFEKLL-MXVIHJGJSA-N 445.567 4.468 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](C)CCc1ccccc1 299874343 BGASYLSQCXOFBW-HNNIKRAWSA-N 434.580 4.276 0 1 IIAF Cc1cc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586881634 XAZLLFSGJMBEKV-UHFFFAOYSA-N 435.505 4.154 0 1 IIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(Cl)ncc2[nH]1 586977312 FHANDLHJERSSIV-VIFPVBQESA-N 446.530 4.084 0 1 IIAF Oc1c(Br)ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c12 587002070 ILHKWGDEHZHWJZ-UHFFFAOYSA-N 436.107 4.386 0 1 IIAF CC(C)(C)OC(=O)Nc1cnc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)s1 587023955 XRBCCTOTVBIPLQ-UHFFFAOYSA-N 448.448 4.327 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3ccc(S(C)(=O)=O)cc3[nH]1)N2 587033678 ZVNYQRQKXQBOFX-LWHXSLQUSA-N 448.595 4.093 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccnc(Br)c3[nH]2)cc1 587044001 XDAZPGLBNJLCNO-CQSZACIVSA-N 433.331 4.007 0 1 IIAF CN(C)C(=O)c1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1 587183374 YACNQDMGSQKBIK-UHFFFAOYSA-N 425.657 4.190 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(C1CCN(C(=O)C(F)(F)F)CC1)[C@@H](C2)C3=O 587419619 HEWZHSASGAYKPR-MBSDFSHPSA-N 445.437 4.139 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1[C@H]1CCN(C(=O)OCc2ccccc2)C1 587580344 BZQFDSZGONDIIX-PZGSVQSZSA-N 445.471 4.381 0 1 IIAF C[C@@]1(CCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582927 PMILGAHZNCDFPB-LVXARBLLSA-N 443.455 4.189 0 1 IIAF COc1ccc([C@]2(Cc3ccncn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587585721 HESOKECODRHYCK-OZXSUGGESA-N 440.455 4.291 0 1 IIAF CCn1cc(Br)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587683553 NVPWEZMBWSUMFW-FVMDXXJSSA-N 431.147 4.365 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(Br)cc12 587688240 XGWXQUPSRRMFIC-WNWIJWBNSA-N 440.110 4.081 0 1 IIAF CCn1ncc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587714703 ALPIXFGAQAEYHH-OVWNDWIMSA-N 444.295 4.115 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798585 PACPRGAKZURVKG-ZSEKCTLFSA-N 434.305 4.154 0 1 IIAF O=C(c1ccc(F)cc1)N1CCC2(CC1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962704392 KUHUYYJGMDQLFZ-LJQANCHMSA-N 428.548 4.460 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cc(Cl)cc3[nH]ncc23)N1 962918496 JCXOUPRTUUBINA-FCHUYYIVSA-N 435.867 4.403 0 1 IIAF Cc1ccc([C@]2(c3ccc4nc(O)oc4c3)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963032744 SPBBVOLCKGYGEZ-AKJBCIBTSA-N 425.488 4.187 0 1 IIAF Cc1cccc2[nH]cc([C@]3(C(F)(F)F)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)c12 963218994 CGHVOADVGZAGTC-SIKLNZKXSA-N 425.410 4.429 0 1 IIAF Cc1c(O)c(C)c2c(c1O)C(=O)O[C@](C)(Oc1cc(O)c3c(c1C)[C@H](C)[C@@H](C)OC3)C2 2356852153 QNPFUVLURYJZBM-HOPHUEPVSA-N 428.481 4.259 0 1 IIAF NC1=NC[C@@H](Cc2ccc(O)cc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 13662113 KQKWGPIBEGEBFO-MRXNPFEDSA-N 431.380 4.214 0 3 IIAF COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1Cl 13588347 NZWVOYGBWIEMSS-UHFFFAOYSA-N 431.823 4.019 0 1 IIAF CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1c[nH]c2ccccc12 27857265 XSQBIXXTFRQBGB-OAQYLSRUSA-N 429.561 4.340 0 1 IIAF Cc1cc2c(cc1C)O[C@@H](CN1CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC1)CO2 27893288 QRMAGUDNMQLPTQ-SFHVURJKSA-N 427.932 4.077 0 1 IIAF N=C(N)SCCCOc1oc(=O)c2cc(NC(=O)Nc3ccccc3)ccc2c1Cl 28758697 ALGXZWBFCBGRKG-UHFFFAOYSA-N 446.916 4.486 0 1 IIAF C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 34479235 KOENTJDEVKCAQH-INIZCTEOSA-N 426.513 4.207 0 1 IIAF CN1CCN(C(=O)c2cc(-c3ccc(F)cc3F)ccc2OC(=O)c2ccccc2)CC1 43013843 KDAMRQYVAHQTIS-UHFFFAOYSA-N 436.458 4.239 0 1 IIAF CNC(=O)Cn1c(=O)n(C2CCN(C3CCCCCCCCC3)CC2)c2ccccc21 49052061 OGNMDRLCQRJUJR-UHFFFAOYSA-N 426.605 4.079 0 1 IIAF CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccccc4Cl)CC3)C2)cs1 64559235 WJZLXGFMQGCPSN-UHFFFAOYSA-N 434.005 4.427 0 1 IIAF COC(=O)[C@H]1CCCN1C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82073580 MXWDSFAFHBTBEG-CYBMUJFWSA-N 436.308 4.157 0 1 IIAF COc1ccc2sc(CNc3nncc(-c4c(C)cc(NC(C)=O)cc4C)n3)nc2c1 95581587 KGILSRKOJAHHKS-UHFFFAOYSA-N 434.525 4.344 0 1 IIAF COC(=O)/C=C/c1cccc(-c2ccc(-c3cc(=O)cc(N4CCOCC4)s3)cc2)c1 101073547 CXWZDIMDRDREGF-BJMVGYQFSA-N 433.529 4.465 0 1 IIAF COc1ccc(NC(=O)Cc2cs/c(=N/c3ccc(OC(F)(F)F)cc3)n2C)cc1 101487029 WBUTVWFZAQDXFC-NCELDCMTSA-N 437.443 4.407 0 1 IIAF C[C@H](NC(=O)c1ccno1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709565 ZZZOGESCIAOIOY-HTAPYJJXSA-N 448.523 4.007 0 1 IIAF Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(Cl)cc1Cl 198915552 GLVUIEJZBBHUHJ-UHFFFAOYSA-N 442.349 4.380 0 1 IIAF COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(Nc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 253691579 UYZGPRUKRASPQG-RIPKLYFCSA-N 448.538 4.087 0 1 IIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(F)cc(C)cc4[nH]3)cc2)cc1 586944633 OXRNAMHRNGRGDZ-UHFFFAOYSA-N 437.496 4.359 0 1 IIAF Cc1cccc(NC(=O)Cc2nc3c(Br)cnc(Br)c3[nH]2)c1C 587239587 SYGAHQQKEVEWLU-UHFFFAOYSA-N 438.123 4.281 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3C(=O)n3ccnc32)[C@H]1c1ccc(F)cc1 587340159 SFYWMAVQRQWQLS-SQJMNOBHSA-N 426.403 4.032 0 1 IIAF COC(=O)[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345464 JBMQEDNQDIBDCI-RCZVLFRGSA-N 431.419 4.440 0 1 IIAF CC1(C)[C@@]2(C(=O)O)CC[C@@]1(C)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C2=O 587355470 VCQKYHNZRVDUCZ-FUJBWUKOSA-N 438.451 4.109 0 1 IIAF CCc1nccn1Cc1nc(-c2cccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2)no1 587430951 LGGJCNSVJAHHHA-HOYKHHGWSA-N 442.475 4.041 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCC(CO)CC2)cc1 587581440 HQZBZFSXSFGRTO-BVAGGSTKSA-N 431.488 4.304 0 1 IIAF CC1(C)Cc2nc(O)c(C(=O)O)cc2[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584886 BLNXBEAGWJZNMV-DFBJGRDBSA-N 447.443 4.021 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587762140 DLZORDRNSNGYDN-PIGZYNQJSA-N 438.341 4.340 0 1 IIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](COC=C(F)F)(c2ccccc2)N1 962693441 AKMREPQQMQCRNT-APWZRJJASA-N 431.332 4.442 0 1 IIAF CC(=O)[C@H](c1ccccc1C(=O)O)[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1 962697038 BDBPVFWJEIDZCI-IGUJJWBZSA-N 427.541 4.476 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2c(F)cccc2F)NCCc2c(Cl)cc(Cl)cc21 963126167 VBTOPYWCBKSSRR-HXUWFJFHSA-N 428.262 4.449 0 1 IIAF CCCCCC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 2356515116 AUQNCYGTSFESRS-LSQMVHIFSA-N 426.532 4.229 0 1 IIAF C[C@@H](CO)CC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H]1C 2356636563 MDURQBXEJWFCKW-LWHLPALXSA-N 434.661 4.399 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C=C2C(=O)OC[C@]23CC[C@H](C)[C@]2(C[C@H](c4ccoc4)OC2=O)[C@H]3C1 2356693245 DLLARZGQLPQITN-XZIQCCQNSA-N 440.492 4.051 0 1 IIAF Cc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)c2ccccc2)cc1 169302593 PBABHFXZHZVGCR-DHLKQENFSA-N 435.545 4.226 0 3 IIAF CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1 13583762 QDKXYPOFFPDZGR-SFHVURJKSA-N 440.544 4.450 0 1 IIAF Cc1cccc(NC(=O)N[C@@H]2N=C([C@H]3CCC(C)(C)CCN3)c3ccccc3N(C)C2=O)c1 13764012 GEZSVVYDSSUCDY-OFNKIYASSA-N 447.583 4.077 0 1 IIAF COC(=O)c1ccc2c(OC[C@H]3CCCN(C)C3)c(-c3cc(C)cc(C)c3)c(=O)[nH]c2c1 26577871 BPVNZDNJFLYYPY-SFHVURJKSA-N 434.536 4.319 0 1 IIAF Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@H](Cc4ccccc4)C(=O)O)c(C)c3cc2c1C 26772166 SLTGGNHYDOPPIP-OAQYLSRUSA-N 447.487 4.127 0 1 IIAF biogenic CC[C@H](/C=C/C(=O)OCCN(C)C)[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 26824453 IJRWRMFNPYXLPH-KCGNJHRWSA-N 433.633 4.236 0 1 IIAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCN3CCCC3)c2c1 43120150 RLMDQGMDYPMSEB-UHFFFAOYSA-N 438.524 4.003 0 1 IIAF CCN1C(NCc2cccc(Cl)c2)=N[C@@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@@H]1C 72139808 BMYMKIJAZVZDER-HSQYWUDLSA-N 427.976 4.300 0 1 IIAF COc1cc(C(=O)N(C/C=C/c2ccccc2)CC[C@@H]2CCCN2C)cc(OC)c1OC 84604846 WQAJMCVGYHWLAI-UBQCRTFRSA-N 438.568 4.352 0 1 IIAF O=C(O)CCCCCC[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N1C[C@H](O)C1CCCCC1 89456116 FNSQEALNFDSFOE-YADHBBJMSA-N 444.572 4.186 0 1 IIAF Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cc1 103228724 UFHBQMAIVKLQNU-SMIHKQSGSA-N 425.475 4.111 0 1 IIAF CC(C)C(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1 116258286 KWBFBPNBNAGYQA-AREMUKBSSA-N 440.503 4.007 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@H](NCC)CC2 142304761 YFFAICYILMGPIP-JWQCQUIFSA-N 446.632 4.338 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc3cccnc3c2)c2cc[nH]c2c1=O 146450661 SIYHXSWEEDVTNX-UHFFFAOYSA-N 445.500 4.278 0 1 IIAF O=C(CCCCCCNC(=O)c1nc(-c2nc3c(s2)CCCC3)sc1C1CC1)NO 147366782 HEXCVAOOHDWROK-UHFFFAOYSA-N 448.614 4.209 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@@H](c5nc6cccc(F)c6[nH]5)[C@@H]3O4)ccnc2N1 150326725 CEUQODDRPAFSPF-TUNNFDKTSA-N 428.423 4.416 0 1 IIAF Cc1nn(Cc2ccc(NC(=O)CCc3ccccc3)cc2Cl)c(C)c1CC(=O)O 168923325 PJMOXSGLWKIHHL-UHFFFAOYSA-N 425.916 4.400 0 1 IIAF CCc1nc(C2CC2)nc2c1CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 169711767 LXLFSDFDUFLYMF-UHFFFAOYSA-N 429.503 4.031 0 1 IIAF Cc1cccc2c1CCN(C[C@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)C2 219747426 MWEYEMPGEVTBAK-QHCPKHFHSA-N 427.548 4.347 0 1 IIAF COc1cc(OC)c(-c2coc3c(O)c(OC)c(CC=C(C)C)c(O)c3c2=O)cc1OC 238767305 SNJYCFSOCSKGOP-UHFFFAOYSA-N 442.464 4.414 0 1 IIAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O 587103777 APBASYMCZWOOKB-KRWDZBQOSA-N 444.487 4.454 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3c(Br)cnc(Cl)c3[nH]2)C(F)(F)C1 587131828 CZPLFTXKYOCJRE-ZETCQYMHSA-N 437.672 4.343 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1ccc(F)cc1 587171544 RLEVKLSHZRCWFU-UHFFFAOYSA-N 447.394 4.491 0 1 IIAF CN(C)c1ncccc1-c1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2[nH]1 587195614 KDXHLGPLYVWMIJ-UHFFFAOYSA-N 427.917 4.145 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CCC(=O)N3CCc4cccc2c43)[C@H]1c1ccc(F)cc1 587350885 YSTLZUOHDJLDAQ-OZXSUGGESA-N 429.447 4.469 0 1 IIAF CCOC(=O)CC[C@@]1(c2cccc(C=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599368 XCRWRZLHSBYMAG-BVAGGSTKSA-N 446.455 4.405 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2ccc3c(c2)OCO3)N1 587741389 GZWNFJSAJUUHJF-YBTHPKLGSA-N 435.293 4.095 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800817 ZNUXGGGTBHTNQE-RCDICMHDSA-N 448.332 4.197 0 1 IIAF Cc1cncc(NC(=O)COc2ccc(C(=O)c3ccccc3Br)cc2)c1 653796442 VXQUBFCFIIDBJB-UHFFFAOYSA-N 425.282 4.401 0 1 IIAF CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1 653796596 IUARTZMVOSJCJA-UHFFFAOYSA-N 434.577 4.113 0 1 IIAF COc1ccc2c(c1)O[C@@H](c1ccccc1OC)C(=O)[C@]21NCCc2ccc(F)c(C)c21 962296199 FMDQLYHBCJMOTB-AHWVRZQESA-N 433.479 4.243 0 1 IIAF COc1cc2c(cc1OC)[C@@](c1ccccc1CN1CCOCC1)(C1CC1)N(C)[C@@H](C)C2 962621002 AVZQNSMQDKXZDH-PPHZAIPVSA-N 436.596 4.066 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]31)N(C)[C@H](C)C2 962629797 IIOYJDBSUCIMAE-UGOWRUBQSA-N 430.589 4.443 0 1 IIAF O=C(NCCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccn1 1857538626 MJXLALVYTPFVRH-RUZDIDTESA-N 448.998 4.262 0 1 IIAF COc1c(Cl)c(C)c(Cl)c(O)c1[C@H]1c2c(C=O)c(O)cc(O)c2C[C@H]1C(C)(C)O 2356846592 OOQNLQGTYGGEEP-IAQYHMDHSA-N 441.307 4.315 0 1 IIAF CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cn(CC(=O)OC)c3ccccc23)CC1 12434987 LCYULLNHVUTCNC-UHFFFAOYSA-N 448.563 4.202 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)NCCOc1ccccc1 4153644 AXVLQEDQVRXUAX-NOZRDPDXSA-N 430.504 4.372 0 1 IIAF O=C(OC1[C@@H](OC(=O)c2ccccc2)C=C[C@@H]1OC(=O)c1ccccc1)c1ccccc1 13429815 SRAWTHYPFFBVIL-VXKWHMMOSA-N 428.440 4.233 0 1 IIAF biogenic CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc[nH]n1 26495719 XHMJMUASXPJSAD-FSSWDIPSSA-N 436.556 4.018 0 1 IIAF COc1cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(OC)c1 29128161 ZNHZMFMDDLFSPW-UHFFFAOYSA-N 447.495 4.046 0 1 IIAF O=C(NCc1ccccc1)O[C@H]1CNCC[C@H]1c1ccc([C@@H](O)Cc2ccccc2)cc1 45167269 SQXSBOVBWPUTKN-GSDHBNRESA-N 430.548 4.335 0 1 IIAF CC(C)c1ccc2c(c1C(=O)C[C@@H](C(=O)NC1CCCCC1)N1CCOCC1)CCCC2 169333884 STJFFQQJUXIXAI-DEOSSOPVSA-N 440.628 4.411 0 1 IIAF CCOC(=O)c1c(NC(=O)[C@@H]2C(C)=NC(=S)N[C@H]2c2ccc(C)cc2)sc(C)c1C 169689859 BIDAPMPIGQDACM-MSOLQXFVSA-N 443.594 4.495 0 1 IIAF CCc1cnc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)cc2)C3)nc1 209656571 UGRFWMIBRRUSLG-UHFFFAOYSA-N 443.613 4.298 0 1 IIAF c1ccc(C2=NN(c3ccccc3)[C@@H](Cn3cnc4c(N5CCCCC5)ncnc43)C2)cc1 220920315 AFQDEBFLQMUAMT-JOCHJYFZSA-N 437.551 4.500 0 1 IIAF CC[C@H](c1nc2ccc(Br)cc2[nH]1)n1cc(I)c(C)n1 587185744 NQYGDTDYJFVSRI-CYBMUJFWSA-N 445.102 4.434 0 1 IIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cccnc2[nH]1)OCc1ccccc1 587203497 QWZOKNRUJWCDFE-FQEVSTJZSA-N 430.464 4.059 0 1 IIAF CCn1ncc([C@]2(/C=C\N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C 587344684 XSFSTOWYYKGYFB-HIYCYYHXSA-N 435.499 4.386 0 1 IIAF C[C@@]1(c2ccc(CS(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587358408 DARPGCSFPJXSNO-VWNXMTODSA-N 440.492 4.350 0 1 IIAF CCOC(=O)C[C@]1(c2cc(F)cc(Br)c2)CC(=O)c2cc(C)cc(N)c2O1 587384692 IBTXIUDIJMTFIS-FQEVSTJZSA-N 436.277 4.293 0 1 IIAF CCn1cc(-c2nn(-c3ccccc3)cc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587430401 FDENLUIETLLGKZ-KBMIEXCESA-N 426.476 4.253 0 1 IIAF CCOC(=O)C[C@@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550612 VJGSDPZIGHTOPD-CRAIPNDOSA-N 446.324 4.243 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2cc3c(cc2nc1O)OCCO3 587586546 KOQGLUYYIAVGCR-QPPBQGQZSA-N 443.411 4.120 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(/C=C/C(=O)O)=COc1ccc(F)cc12 587729815 HTXCQWROQWGZBS-MWDDXZAISA-N 448.263 4.422 0 1 IIAF COC(=O)c1cccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587743802 PTJHNYYLYNOCTC-GTJPDFRWSA-N 449.320 4.153 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OC(=O)c3ccnn3C)c2)N1 587761722 VCOFSNVIRTZBSG-YUNKPMOVSA-N 444.304 4.165 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587767716 KFPIFLNLCQFYSB-AOSWFRPUSA-N 429.333 4.358 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(CO)OC=C2OCc2ccccc2)N1 587832959 LTBJRANVXUQODK-RCDICMHDSA-N 446.316 4.282 0 1 IIAF Cc1nn(Cc2ccc(-c3nc4cc(Br)ccc4[nH]3)cc2)c(C)c1CC(=O)O 1772573046 ODLUHXFIWWHCLD-UHFFFAOYSA-N 439.313 4.481 0 1 IIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@H]1C[C@@H](C(C)C)CO1 1772573051 FORDFNXCOFGSRG-SJLPKXTDSA-N 430.549 4.283 0 1 IIAF CC(=O)Nc1cccnc1Nc1ncnc2ccc(-c3cccc(N4CCOCC4)c3)cc12 1857644457 NWNWOSZIYTYPLI-UHFFFAOYSA-N 440.507 4.230 0 1 IIAF CC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(C)[C@@H]2CC=C3CO[C@H](O)[C@@H]3[C@@H]12 2356655027 UITHWVGXMVBRMY-YNYQICHFSA-N 430.585 4.277 0 1 IIAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C[C@@H]3OC(=O)C(C)=C3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@H]1C 2356668907 GNUFDZISEWLEOG-IPCIWHGFSA-N 430.541 4.440 0 1 IIAF COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@@H]2C(C)(C)C[C@H]3NC(C)C)cc1 2356849609 PXFREMDLZGMNSU-PWGHIRGTSA-N 430.633 4.426 0 1 IIAF COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 13756899 NAIPHDYWZLQDLJ-SFHVURJKSA-N 441.959 4.092 0 1 IIAF COc1cc2c(cc1OC)C(C)(C)CO[C@@H]2CCN1CCN(c2ccccc2OC)CC1 27903225 RSJLMCWHTWJLBQ-JOCHJYFZSA-N 440.584 4.274 0 1 IIAF COc1ccc(COC(=O)[C@H](CSCC2CCCCC2)NC(=O)c2cscn2)cc1 28014266 CMHCLXQVGOSSQM-FQEVSTJZSA-N 448.610 4.307 0 1 IIAF CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc12 28522300 IXFPVXLFUOYTCF-QGZVFWFLSA-N 448.386 4.368 0 1 IIAF Cc1ccccc1-c1nnc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)s1 40862546 XTRAKSRSUMWOJX-UHFFFAOYSA-N 435.958 4.358 0 1 IIAF COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCNC1CC1 40936739 ABKRRHKOOYNBDC-UHFFFAOYSA-N 444.894 4.009 0 1 IIAF CCN(CC)c1nc(NCc2cc(OC)ccc2OC)nc(Oc2ccc(OC)cc2)n1 82066928 AIZGUAIJHGDYIO-UHFFFAOYSA-N 439.516 4.148 0 1 IIAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](OC(C)=O)[C@@H](C)[C@H](C)C2 95909242 FQRABLUDNBDAFZ-IDFMNXDXSA-N 444.480 4.246 0 1 IIAF biogenic,in-vitro O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1 101331131 DDZCJKFKMNVESZ-UHFFFAOYSA-N 442.880 4.290 0 1 IIAF COc1cncc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 147164464 SZYIRWPRHHRUSG-UHFFFAOYSA-N 442.401 4.151 0 1 IIAF CNC(=O)c1c(-c2ccc(F)cc2F)oc2cc3c(cc12)[C@H](C)CCCN3S(C)(=O)=O 149629489 BQZBMSPPQGJXIJ-GFCCVEGCSA-N 448.491 4.401 0 1 IIAF C[C@@H]1CC[C@@H](C)N1CCCCCN1C(=O)[C@H](c2cccc(C(=N)N)c2)Oc2ccccc21 169318619 CYMDODRBHNOOOT-IECBHUPTSA-N 434.584 4.480 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ncc(OCC(F)(F)F)cc3F)C2)cc1 169709218 KKGVZEUCRZQBBS-GUYCJALGSA-N 441.425 4.017 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(C(=O)O)c3[nH]2)C[C@H](C)O1 586968157 KTJHDUGOUSWWQZ-KBPBESRZSA-N 449.536 4.110 0 1 IIAF Brc1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2n1 587183599 FIBAPOQQSDDXIP-QPJJXVBHSA-N 426.055 4.495 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2cc(Br)cc(F)c2[nH]1)C[C@H]1CCCO1 587197834 VBRGISUYZCYVGG-GFCCVEGCSA-N 428.302 4.381 0 1 IIAF C[C@]1(c2ccc(CS(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587358404 DARPGCSFPJXSNO-LADGPHEKSA-N 440.492 4.350 0 1 IIAF C[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587361250 SPHJOZKLOXNYFN-GMAHTHKFSA-N 426.465 4.209 0 1 IIAF COC(=O)[C@H](Oc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1)c1ccccc1 587437801 AJXROIDHEYIUCR-NIJXNBFTSA-N 430.456 4.477 0 1 IIAF CCOC(=O)[C@@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516586 DIVGVZVKXOYUHF-JWQCQUIFSA-N 443.540 4.090 0 1 IIAF CCOC(=O)C[C@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550615 VJGSDPZIGHTOPD-YJBOKZPZSA-N 446.324 4.243 0 1 IIAF COc1ccc(Cn2cc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)nn2)cc1 587761143 SNDHIEKBPNXYGR-ASSNKEHSSA-N 445.336 4.034 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C1 587772397 HNKWKUYYFYDGGY-XBFCOCLRSA-N 425.342 4.205 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCC(O)CC3)s2)N1 587848417 OHPRAONJJALYDZ-WLRWDXFRSA-N 425.367 4.234 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)/C=C1\NC(=O)c2c(sc(C)c2C)N1 587872512 MAXYCFPWKRCZSF-MHWRWJLKSA-N 426.473 4.103 0 1 IIAF Cc1ccccc1-c1ccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 587959949 SWMSUTMBEQJMTI-UHFFFAOYSA-N 447.560 4.150 0 1 IIAF C[C@@H](CO)Nc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1 653669543 REWGUCLBLVMSAP-HNNXBMFYSA-N 446.382 4.052 0 1 IIAF Cc1ccc(Cn2cc([C@H]3c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)nn2)cc1 962640669 RBQLYEBNQKNKOU-LBNVMWSVSA-N 435.575 4.471 0 1 IIAF COc1ccc2c(c1)[C@]1(C=C(C(=O)O)Oc3cc(O)ccc31)N(Cc1ccc(F)cc1)CC2 963305536 YQCIHAIHFYKXFI-AREMUKBSSA-N 447.462 4.203 0 1 IIAF COc1cc(C(=O)c2nc(=Nc3cccc(C)c3)[nH]c3ccsc23)cc(OC)c1OC 1857618853 BUROZOFNLKDTCT-UHFFFAOYSA-N 435.505 4.422 0 1 IIAF COc1cccc(C[C@]2(CO)CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)c1 12589329 MEMVSHFPBHRFTB-JOCHJYFZSA-N 436.021 4.223 0 3 IIAF COc1cc(O)c([C@H](CCN2CCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661613 COEWGPFWMAQCBF-GOSISDBHSA-N 431.529 4.053 0 3 IIAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccc(F)cc1 791484 HMOHMXJHOHCPCE-UANDARTESA-N 430.564 4.017 0 1 IIAF COC(=O)c1c(O)ccc2c1c1c(n2Cc2ccc(OC)cc2)C(=O)c2ccccc2C1 1662848 PQCGQMNQQMTGRY-UHFFFAOYSA-N 427.456 4.326 0 1 IIAF CC(C)(CO)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4208918 AOUGZZNQYTUCCC-PKOBYXMFSA-N 439.314 4.359 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4295024 DVBHNYDDTRDZBD-AABGKKOBSA-N 437.943 4.278 0 1 IIAF Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 8691152 LJPGNXOIFNWKID-SIFCLUCFSA-N 431.964 4.299 0 1 IIAF COc1ccc(-c2cc3nc(C)c(CCC(=O)Nc4cccc(C)n4)c(C)n3n2)c(OC)c1 9610089 RUZKTZSSDBPEID-UHFFFAOYSA-N 445.523 4.305 0 1 IIAF CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1)C(=O)O 12358329 ZIUZYSIAUTXUHH-HNNXBMFYSA-N 425.403 4.177 0 1 IIAF Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13472201 HELJBCMRZADMRA-CSZVXOJQSA-N 440.543 4.086 0 1 IIAF COc1ccc(-c2ncn3c2CN(C(=O)N2C[C@H](C)N(C)[C@H](C)C2)c2ccccc2-3)cc1 13758978 XYXDCNIRJCYDDL-HDICACEKSA-N 431.540 4.012 0 1 IIAF N[C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12 14962446 ZMAFYLOMUUDBHH-KRWDZBQOSA-N 434.446 4.223 0 1 IIAF CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3cc(C(=O)OC)ccc23)cc1 14978352 VFGXUKOXRHUKCU-UHFFFAOYSA-N 428.554 4.208 0 1 IIAF O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@@H](CN1CC[C@H](O)C1)c1ccccc1 36190528 YURULKGWGZYSBI-UGKGYDQZSA-N 444.453 4.070 0 1 IIAF O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cccn(-c2cccnc2)c1=O 40836411 QNUMETKRNAQBDZ-UHFFFAOYSA-N 441.422 4.293 0 1 IIAF CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1ccc(F)cc1)C(c1ccccc1)=NN2c1ccccc1 64516632 MFFSUKNCGUQGCC-NRFANRHFSA-N 444.462 4.409 0 1 IIAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)c1cccnc1Oc1ccccc1 82198986 RWVIXRCRUBZKRM-IRLDBZIGSA-N 439.556 4.190 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc(Oc2ncncc2-c2ccccc2)c(F)c1 95581628 OPFHVXJNRZEVNI-UHFFFAOYSA-N 428.470 4.332 0 1 IIAF CC1=N[C@H]2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccccc3)C[C@H]2O1 96284552 WYMYQEHQOIOBNL-JTHBVZDNSA-N 432.499 4.083 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)C[C@@H]1C[C@@H]2CC[C@@H]1C2 101697159 WVXQIFHZFBESRP-ZACQAIPSSA-N 444.553 4.269 0 1 IIAF O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nc(-c3ccccc3)no2)cc1 103254116 XTUCRUOEBAMBKA-UHFFFAOYSA-N 437.459 4.211 0 1 IIAF CC(C)NC(=O)c1ccccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1 205938989 JAWAUKPBWAUPBI-UHFFFAOYSA-N 428.414 4.245 0 1 IIAF CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCC)cc4)c3cc21 473117987 JLGMMNWMYNHBMO-UHFFFAOYSA-N 436.468 4.023 0 1 IIAF O=S(=O)(Nc1ncc(F)cn1)c1cc(Cl)c(Oc2ccc(F)c(F)c2)cc1F 473200998 OVYSWQOMFNKIAQ-UHFFFAOYSA-N 433.770 4.280 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C\c4ccccc4C(=O)O)[nH]c3c2)cc1 586878225 BFPZFOXIRHVSLO-MLPAPPSSSA-N 449.488 4.241 0 1 IIAF Fc1ccc2[nH]cc(Cc3nc4c(I)cnc(Cl)c4[nH]3)c2c1 587175139 QXKOPPXWUHWXGF-UHFFFAOYSA-N 426.620 4.427 0 1 IIAF Cc1ccc2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(C(=O)O)=CO2 587355857 GPDCJEVFYCVQGH-WIOPSUGQSA-N 432.403 4.455 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1c(I)ccnc1OC)CC2=O 587472805 VIHKOPTVQUASFJ-HNNXBMFYSA-N 439.249 4.059 0 1 IIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(=O)C1CC1 587601092 QVWSVYBIZCWAOJ-QPPBQGQZSA-N 432.428 4.419 0 1 IIAF COC(=O)C(=O)c1c(-c2c(Cl)ccc(F)c2Cl)[nH]c2ccc(S(C)(=O)=O)cc12 587649845 LUJOPZFIMDNTKX-UHFFFAOYSA-N 444.267 4.040 0 1 IIAF CCn1cc(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587722695 SOEAKYCSZLMLPS-APBUJDDRSA-N 444.295 4.381 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3C[C@H]2CN3C(=O)OC(C)(C)C)N1 587766148 FQPNBDYYADZDLE-MCOIJGOFSA-N 425.342 4.347 0 1 IIAF Cc1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(=O)n(-c2ccccc2)n1C 587770184 PONCLNDUVPCFAY-MPBGBICISA-N 430.321 4.010 0 1 IIAF CCOC(=O)C[C@]1(c2sc(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587857134 ZWENZUPGZIRDEX-DGIBIBHMSA-N 441.366 4.393 0 1 IIAF CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cc2ccccc2nc1N1CCOCC1 653721766 QMLFDVNRNHYZSK-QHCPKHFHSA-N 434.927 4.422 0 1 IIAF Cn1nccc1-c1csc(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CCNCC2)c1 653864183 YESJTXPZJYRSEE-UHFFFAOYSA-N 435.380 4.464 0 1 IIAF COc1ccc2c(c1OC)[C@@H](c1ccnc(C(F)F)c1)N(C(=O)c1ccccc1N)CC2 963133347 BHNSWGKSADDDKU-OAQYLSRUSA-N 439.462 4.407 0 1 IIAF C[C@@]1(c2ccc(-c3ccc(C(=O)O)o3)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963236355 WOOVCANCZRQYTO-NLFFAJNJSA-N 428.444 4.055 0 1 IIAF COc1ccc2c(c1)c(-c1[nH]c(=N)[nH]c1C)cn2S(=O)(=O)c1cccc2ccccc12 1857544046 MXYHSSVHJRGDOU-UHFFFAOYSA-N 432.505 4.151 0 1 IIAF Oc1cccc(-c2nc3ccc(N4C=C[C@@H](N5CCCC5)CC4)nn3c2-c2ccncc2)c1 1857550681 WZUPUSHMYZSANO-OAQYLSRUSA-N 438.535 4.352 0 1 IIAF Cc1ccc(C(=O)Nc2cccc(F)c2)cc1NC(=O)C1(c2nc[nH]c3nccc2-3)CC1 1857570235 LJCSYHGNNIRDQB-UHFFFAOYSA-N 429.455 4.280 0 1 IIAF Cc1ccc(NS(=O)(=O)c2ccc(CNC(=O)c3cc(Cl)ccc3O)cc2)cc1 1857656104 NOWGTXDGOTVOKJ-UHFFFAOYSA-N 430.913 4.085 0 1 IIAF Cc1cccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1C 4057519 DKPWDKDIPZQOLB-UHFFFAOYSA-N 425.916 4.028 0 3 IIAF COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(c3ccccc3)CCCO2)C(=O)O)cc1 13442278 GSCXEBUWSNKNJK-HOFKKMOUSA-N 445.515 4.180 0 1 IIAF CC[C@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O 26771670 DTUXLDCBQQFSPW-LAJNKCICSA-N 439.508 4.193 0 1 IIAF biogenic COc1ccccc1/C(Br)=C(/NC(=O)c1ccccc1)C(=O)N1CCCCC1 38148931 ZJNCQJRXSYURBZ-VXPUYCOJSA-N 443.341 4.201 0 1 IIAF c1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCC[C@@H]4CCCC[C@@H]43)n2)cc1 45194522 JPUJEMRMDSFUPX-FPOVZHCZSA-N 432.576 4.020 0 1 IIAF COc1ccc([C@H](NCCNc2ccnc3cc(Cl)ccc23)SCC(=O)O)cc1O 72106379 VRFDINLMVRGEEV-OAQYLSRUSA-N 447.944 4.121 0 1 IIAF CCc1cc(=O)c2ccc(OC(C)C)c(COC(=O)[C@]34CC[C@](C)(C(=O)O3)C4(C)C)c2o1 72116989 ASAFOIKMKDTOTP-RPBOFIJWSA-N 442.508 4.308 0 1 IIAF Cc1cccc(N2CCN(C[C@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)c1C 84688860 MGPNVGWVWYINQN-DEOSSOPVSA-N 444.575 4.096 0 1 IIAF CC(C)(C)n1c(-c2ccccc2C(=O)NC2CC2)nc2cc(-c3cnc(N)nc3)ccc21 143897882 BRLYMJFQFIROKN-UHFFFAOYSA-N 426.524 4.390 0 1 IIAF CCc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586949853 CXSLGYUOCNEWGV-UHFFFAOYSA-N 435.505 4.364 0 1 IIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(Cl)cc5[nH]4)nc3n2)cn1 587128534 OOTWPCHTUNDHBA-UHFFFAOYSA-N 442.861 4.260 0 1 IIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 587154203 MGOIMRGEFQZZBJ-UHFFFAOYSA-N 439.468 4.331 0 1 IIAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587231506 PBHKMSPZPVVGNI-RYUDHWBXSA-N 448.283 4.381 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c1)O2 587401158 SXABKGFIQHXDBM-JOCHJYFZSA-N 437.540 4.341 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575792 DJRPYKHSFFYEIH-RDGATRHJSA-N 446.459 4.100 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3scnc3C)c(=O)c3ccccc23)c(O)c1 587670721 QRMSPEHFXVYKSV-UHFFFAOYSA-N 434.521 4.069 0 1 IIAF COC(=O)c1ccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587745516 WIIAXNCKPPVBIN-QKVFXAPYSA-N 449.320 4.153 0 1 IIAF Cc1cc(C)n(C[C@]2(c3cccc(N)c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587765317 SLRTUFWIHOHOAU-WHEQGISXSA-N 443.364 4.462 0 1 IIAF CCOc1ccc([C@]2(/C=C/C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587800056 FEDQGDHLLKJSIR-SXXZPNDHSA-N 434.305 4.406 0 1 IIAF COc1cccc2cc3c(nc12)C1(CC2(CN(C(=O)OCc4ccccc4)C2)C1)NCC3 963048041 RDKNOSNUCVYXSK-UHFFFAOYSA-N 429.520 4.017 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](c2cccc(Br)c2)c2scnc2C[C@@H]1C(=O)O 963153475 VZCXRAIUQBADDB-KGLIPLIRSA-N 439.331 4.241 0 1 IIAF COc1nc(C(=O)[C@H]2C[C@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(F)c2ccccc12 1772573056 FQVKCACGQRZUTQ-DLBZAZTESA-N 435.455 4.229 0 1 IIAF CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1 1857589270 NWDCTXUFRKENTN-LJQANCHMSA-N 439.535 4.032 0 1 IIAF NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SC2CCCCC2)cc1Cl 1857599117 NLYBQJCQXDIDRT-UHFFFAOYSA-N 431.023 4.475 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C(=O)CC5=C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356431474 RUECAJXBSBNJPB-UMXFAJGOSA-N 442.596 4.072 0 1 IIAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccsc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356594683 YNJHXRZFLYBMEH-BOCQXHEQSA-N 448.654 4.323 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C=C2C(=O)OC[C@]23CC[C@H](C)[C@]2(C[C@@H](c4ccoc4)OC2=O)[C@H]3C1 2356693242 DLLARZGQLPQITN-BHNUOHHESA-N 440.492 4.051 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 773250 HIBJQWBCAARPGE-UOXRKKOCSA-N 438.330 4.291 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4204869 NXMKYMDDLSWRGD-IEIRFRATSA-N 436.533 4.088 0 1 IIAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4207618 DNFWKVLSZJDTDC-BESBDSHLSA-N 442.943 4.250 0 1 IIAF COc1ccc2nc(N[C@@H](CO)c3ccc(F)cc3)nc(Nc3cc(C4CC4)[nH]n3)c2c1 13983060 LNZFMVBUPAVJRJ-FQEVSTJZSA-N 434.475 4.267 0 1 IIAF COc1ccc(CN2CCC(N3C[C@@H](c4ccnc5ccc(OC)cc45)OC3=O)CC2)cc1 28893581 QPSAYNQDLOGFNA-VWLOTQADSA-N 447.535 4.410 0 1 IIAF CCN(CCCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 34479294 NGERZXQKWVCCOB-QGZVFWFLSA-N 427.495 4.193 0 1 IIAF CCN(CC)CCCN1C(=O)C2=C(C1=O)n1ccc3cccc(c31)[C@@H]1Cc3ccccc3N21 40404391 AOZADKZIGWYTEY-QFIPXVFZSA-N 440.547 4.028 0 1 IIAF O=S(=O)(NC[C@H](c1ccccc1)N1CCCCCC1)c1ccc(Br)cc1 58498725 JHFBTSRKDIWNFH-HXUWFJFHSA-N 437.403 4.345 0 1 IIAF COc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)Cn2ccnc2)cc1 71329718 BAKWTAHNLSSCMX-WBYKHBECSA-N 447.535 4.066 0 1 IIAF CCCCOc1ccc2cc(S(=O)(=O)Nc3cc(C(=O)O)ccc3C(=O)O)ccc2c1 72113165 RBRURXXSCSARQO-UHFFFAOYSA-N 443.477 4.216 0 1 IIAF CC[C@@H](C)Nc1ncc(C(=O)N2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144436 HIZGZMJCIANIHK-OAHLLOKOSA-N 428.533 4.006 0 1 IIAF Oc1cccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2C[C@H]2CCCO2)c1 82180630 PCNCNFOJRKWTGU-LJQANCHMSA-N 433.487 4.172 0 1 IIAF COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@H](c3ccc(OC)cc3)C2)cc1 95563568 LJDFZSWFSGMSME-QHCPKHFHSA-N 444.487 4.467 0 1 IIAF CCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)c1 95574600 RLJKFIQBNSVEKP-UHFFFAOYSA-N 435.568 4.481 0 1 IIAF CCOc1ccccc1N1CCN(c2nc(C3CC3)nc3cc(OC)c(OC)cc23)CC1 96284509 XIRHJHRIOVVCQO-UHFFFAOYSA-N 434.540 4.250 0 1 IIAF CC1=N[C@@H]2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccccc3)C[C@@H]2O1 96284553 WYMYQEHQOIOBNL-GGAORHGYSA-N 432.499 4.083 0 1 IIAF CC(C)Oc1cc(-c2ncn(/C=C\C(=O)OCc3ccccn3)n2)cc(C(F)(F)F)c1 115885421 FOCYRGHXVRQHQV-VURMDHGXSA-N 432.402 4.360 0 1 IIAF N#Cc1cc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CCCC2)[nH]n1 224372582 IZKGGMZRNHXVTE-UHFFFAOYSA-N 442.401 4.094 0 1 IIAF Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2cc(-c3cccc4nnsc34)oc12 261181534 WFHQLAWBICSWPO-HDJSIYSDSA-N 432.509 4.421 0 1 IIAF COc1cc(O)cc2c1[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C[C@@H](c1ccc(O)cc1)O2 587409796 UILWNLKVXDUYCV-DHLKQENFSA-N 433.460 4.382 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C=C(CO)OC=C2OCc1ccccc1 587605817 BDKUUPAAWAHYQC-OZXSUGGESA-N 444.439 4.057 0 1 IIAF COC(=O)c1sccc1O[C@H](C)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613042 MNDSLPWDQOLCEP-USRYEYIWSA-N 440.473 4.428 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Br)ncc2O)N1 587687149 XNTBHQHVHOFHNC-ZKANADHPSA-N 430.115 4.249 0 1 IIAF CCS(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587845832 BNTBQXYQPNDLSY-BLVKFPJESA-N 426.351 4.180 0 1 IIAF O=C(Cc1ccc(Cl)cc1)NC[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)cc2)CC1 621471740 AFUUWALCAUMMQO-IRJFHVNHSA-N 449.378 4.406 0 1 IIAF NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)Cc2ccccc2)cc1 653704629 RGYBBZMPUAYQFV-VWLOTQADSA-N 439.515 4.202 0 1 IIAF C[C@H](C(=O)O)c1ccc2c(c1)[C@@]1(N[C@H](C(=O)O)Cc3cc(F)ccc31)c1ccccc1O2 962894274 IFLUVUOAQFLTRF-PKNRLDKKSA-N 433.435 4.010 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@](c1cccc(Cl)c1)([C@@H]1CCCC[C@H]1C(=O)O)NCC2 962929193 HGBSRZLDYWMISV-OTPAQWSUSA-N 440.971 4.322 0 1 IIAF CCc1nn(Cc2ccc(-c3nc4cc(Cl)cnc4[nH]3)cc2F)c(CC)c1CC(=O)O 1772641437 HDFZIIZSOLWGKM-UHFFFAOYSA-N 441.894 4.414 0 1 IIAF CC(=O)OC[C@]1(CCO)CC[C@]2(O1)[C@H](C)CC[C@H]1[C@]2(C)CC[C@H]2OC(C)(C)OC[C@]21C 2356476835 KUPFTTSUAQJQCT-VIPWQURYSA-N 438.605 4.224 0 1 IIAF CC[C@@H](C)[C@@H](OC(C)=O)c1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)OC)c1OC 2356780906 HACSXWTUHXJLAA-SPLOXXLWSA-N 446.496 4.431 0 1 IIAF O=C(NCCc1cccc(F)c1)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 15969567 MCGFMPYSRINADF-NOZRDPDXSA-N 439.490 4.136 0 1 IIAF biogenic CN1CCN(c2cc3c(Nc4cccc(Cl)c4Cl)c(C(N)=O)cnc3cc2F)CC1 40934317 NEPZSLDMGYMYSA-UHFFFAOYSA-N 448.329 4.275 0 1 IIAF Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)cc12 45261897 GEQPMBZMQHOKIK-KRWDZBQOSA-N 438.329 4.040 0 1 IIAF O=C1NCc2ccc3c(c21)C[C@H](N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 45375127 YJQYGQPSFWVGBA-FQEVSTJZSA-N 433.527 4.199 0 1 IIAF Fc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1F 84605430 NGNSDMCZYBVHJY-UHFFFAOYSA-N 441.507 4.258 0 1 IIAF CNC[C@H]1C=CN(C(=N)NC2CCCCC2)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23CCC(C(=O)O)=C3C1 103524957 ROWZXOYQHRRAQS-HQVLYOBFSA-N 440.632 4.106 0 1 IIAF biogenic,in-vitro Clc1ccc(N2CCN([C@H]3CC[Si](c4ccccc4)(c4ccccc4)C3)CC2)cc1 170112517 PVBBHGSWUBHENU-DEOSSOPVSA-N 433.071 4.498 0 1 IIAF COc1cccc2c1CN(C[C@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2 219747003 JSQYXQWTGUMBKN-QFIPXVFZSA-N 443.547 4.047 0 1 IIAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(S)nc(S)nc4[nH]3)cc2)c1C 586949760 YQZBLEJORBORPU-UHFFFAOYSA-N 443.579 4.015 0 1 IIAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(C(=O)OC)cc(Br)c2[nH]1 586962543 FYKKXUMVYAFHSX-GFCCVEGCSA-N 437.319 4.159 0 1 IIAF C/C=C/C/C=C\Cc1c([C@@H]2O[C@@H]2C(N)=O)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586988073 XQTPARRSLNIXEK-KLRZVPDASA-N 426.472 4.142 0 1 IIAF Cc1cc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2cc1Br 587024097 NSMABZARTKSJOS-UHFFFAOYSA-N 443.330 4.119 0 1 IIAF COc1cc(/C=C/c2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc(Cl)c1OCC(C)C 587046325 GAZGUHIPIXKOIA-QPJJXVBHSA-N 435.933 4.078 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCc3ccc(C)c(N)c3)[nH]c2c1 587251056 XNDJJWMQUXXXCF-UHFFFAOYSA-N 436.537 4.048 0 1 IIAF C[C@]1(c2ccc(N3CCNC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342766 HETMCOQWMREMLK-RCZVLFRGSA-N 432.451 4.335 0 1 IIAF CCOCCOc1ccc(Br)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587418353 PMDRBZZCCFOMAW-IERDGZPVSA-N 433.298 4.362 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCC(C(=O)OCC)CC3)nc1)CC2=O 587477999 YZDSQFOXIWOUFY-JOCHJYFZSA-N 438.524 4.226 0 1 IIAF C[C@]1(CCCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582926 PMILGAHZNCDFPB-HFZDXXHNSA-N 443.455 4.189 0 1 IIAF CC(=O)N1CC[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(F)cc2C1 587726906 ABRHIKJRBFDAEM-LAJNKCICSA-N 435.312 4.257 0 1 IIAF CC(=O)N[C@H]1CC[C@H](N(C)c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1 653678789 YRINCTHMEQCEMY-WGSAOQKQSA-N 436.487 4.018 0 1 IIAF COc1ccc([C@@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c(OC)c1 962896227 LNAJXFMRPNZZMR-GBXCKJPGSA-N 441.886 4.387 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cc(Br)c(F)cc2F)N1 962951262 FTLGHEFUCMIPEK-IUODEOHRSA-N 438.602 4.347 0 1 IIAF Cc1nccn1-c1ccc(-c2cn(CC(=O)Nc3cccc(Cl)c3Cl)nn2)cc1 1772649755 XSIJYOFJNDFHGL-UHFFFAOYSA-N 427.295 4.385 0 1 IIAF O=C(C1CCN(c2cc(N3CCCCC3)ncn2)CC1)N1CCC(Cc2ccccc2)CC1 1857565507 VJDULJDJAKWNDE-UHFFFAOYSA-N 447.627 4.165 0 1 IIAF c1ccc2c(c1)ccn2-c1ccnc(Nc2ccc(OCCCN3CCOCC3)cc2)n1 1857605719 JTVTUORSAQXLJS-UHFFFAOYSA-N 429.524 4.265 0 1 IIAF O=C(C[C@H]1CC[C@@H](C(=O)O)CC1)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1 1911575524 WVIXCWOWBSFYJV-IZAXUBKRSA-N 449.526 4.390 0 1 IIAF CC(C)CC(=O)OCC1=C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2 2356430496 MCWMHXJEXJBWNW-UCQRFAGFSA-N 436.589 4.492 0 1 IIAF COc1ccc(C2=C(C(=O)O)[C@H](c3ccc4c(c3)OCO4)Oc3c(OC)cccc32)cc1 13473394 YDNXCWFWRZNZBF-QHCPKHFHSA-N 432.428 4.453 0 1 IIAF C[C@H](CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 22939260 RDJZKBHLFPKGGZ-OAQYLSRUSA-N 428.584 4.103 0 1 IIAF CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1cccnc1Br)CCCC3 35086733 FLPPJFMEXWGXBF-INIZCTEOSA-N 444.329 4.062 0 1 IIAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(CCCCCO)[nH]c2c1 43009684 BQQLULIELWPFGJ-UHFFFAOYSA-N 427.497 4.138 0 1 IIAF CN1CCOc2cc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)cnc21 43119978 VLGDLIWLCCCNRT-UHFFFAOYSA-N 444.563 4.049 0 1 IIAF Cc1cccc2nc(-c3cccc(-c4cccc(NC(=O)c5cn(C)c(=O)n5C)c4)c3)[nH]c12 45325199 AZEAUAGBWVHZHR-UHFFFAOYSA-N 437.503 4.495 0 1 IIAF Cc1cc(NC(=O)Nc2cccc(-c3ncn(C)c3-c3cc4c(N)ncnc4s3)c2)on1 49034218 CTPYFTNPLZWCEW-UHFFFAOYSA-N 446.496 4.281 0 1 IIAF C[C@H](NC(=O)c1cc(-c2nc3ccccc3[nH]2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1 73160957 GCCLLOMNKKXXOF-INIZCTEOSA-N 448.548 4.117 0 1 IIAF COc1cc2c(C)c(OC)c(=O)oc2cc1OCCCCOc1cc(O)cc(N(C)C)c1 73240538 XPLUXJZLCXRYPW-UHFFFAOYSA-N 443.496 4.128 0 1 IIAF Nc1cccc(/C=C/C(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1 73389008 IPWNAYSDAGGVPF-CCEZHUSRSA-N 441.575 4.232 0 1 IIAF Cc1c(-c2ccc(-c3ccc(OCCN4CCOCC4)cc3)nc2)[nH]c2ccccc2c1=O 84653231 CMDQHXAPIKAOMU-UHFFFAOYSA-N 441.531 4.277 0 1 IIAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccc(OC)cc4)C[C@H]23)cc1 95874632 RZMBMSVRIOKJNG-ZDRBWCNMSA-N 435.568 4.185 0 1 IIAF COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)O[C@H](C(C)C)[C@@H]4OC)cc1OC 95918970 JTDVXZLRFWLDTN-FYYLOGMGSA-N 442.464 4.296 0 1 IIAF biogenic,in-vitro CC(C)n1cnc2c(NCc3ccc(-n4cccc4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 101498790 POYXCJPTKLIEPQ-BGYRXZFFSA-N 444.587 4.492 0 1 IIAF COc1ccccc1CN[C@@H](C)CC(=O)N(Cc1ccc2c(c1)OCCCO2)CC(C)C 114099745 BOOLMJJMQWMHQM-FQEVSTJZSA-N 440.584 4.410 0 1 IIAF CNc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1 139583880 GCAGOMTVWIYPLE-UHFFFAOYSA-N 441.417 4.184 0 1 IIAF C/C=C(\C)C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(=O)[C@H](C)[C@H](C)O)[C@H]1C(C)C 141141186 BNAFRNFURNCJFK-IFDAFCJZSA-N 436.589 4.353 0 1 IIAF O=C(Nc1ccc(F)cc1F)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F 149005732 OOHJTBPQCPYEKE-UHFFFAOYSA-N 428.414 4.301 0 1 IIAF Cc1cc(-c2nnc3n2C[C@@H]2CC[C@H]3N2C(=O)c2cccc(C(F)(F)F)c2Cl)n[nH]1 226089842 JDZGMBZXGAFIMR-IINYFYTJSA-N 436.825 4.008 0 1 IIAF CC(=O)NCCCCN1CCCNCCCCCCCC(=O)CCCCCCCC1=O 238737358 JLNUPMKXYKJDRQ-UHFFFAOYSA-N 437.669 4.365 0 1 IIAF CCS(=O)(=O)c1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1 586998613 MEIMSUSNBPGSLJ-UTCJRWHESA-N 435.299 4.018 0 1 IIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2ccc(Br)nc2[nH]1 587003391 ROZHAPQQTIZNNE-NSHDSACASA-N 435.123 4.207 0 1 IIAF O=C(O)c1cc(Br)cc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c12 587004006 PVJIXRSQLJMNED-UHFFFAOYSA-N 436.063 4.329 0 1 IIAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587041443 BTOCEBDLCAFFSL-QMMMGPOBSA-N 434.230 4.286 0 1 IIAF CCOC1CCN(C(=O)Nc2cccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)c2)CC1 587396254 REHZGMDVXUVTRT-VWLOTQADSA-N 437.540 4.491 0 1 IIAF COC(=O)c1ccc(COc2c(OC)cccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)o1 587405694 YIBARGPYXGGAIL-OAQYLSRUSA-N 437.448 4.251 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)ccc1OCC(=O)OC)CC2=O 587457978 OXOXAJBEFYOQDS-LJQANCHMSA-N 449.297 4.366 0 1 IIAF O=C(NCCC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)OCc1ccccc1 587572115 NLMLMJZSCGFFNC-RBBKRZOGSA-N 433.460 4.429 0 1 IIAF CC(=O)Nc1cccc([C@@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587572137 OALPPFWEJGEJNB-OPIMXGKCSA-N 444.487 4.283 0 1 IIAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1ccnc1 587754337 LNIXNTCAMKKANF-ASSNKEHSSA-N 430.321 4.465 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CC(=O)O)nc2-c2ccccc2)N1 587763561 KEQGKGBGDHPYNZ-QKVFXAPYSA-N 444.304 4.160 0 1 IIAF Cc1[nH]c(-c2ccco2)nc(=O)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587776096 WHFCJSQKIMZLGT-CFMSYZGJSA-N 432.293 4.038 0 1 IIAF CCOC(=O)[C@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587801202 DMZYWIDEWRXOBD-XUSGNXJCSA-N 431.305 4.410 0 1 IIAF COc1ccc([C@]2([C@H]3CCC[C@H]3C(=O)O)NCCc3cc4cccc(OC)c4nc32)cc1 963057133 LNMSQFBWGLOAJE-YZIHRLCOSA-N 432.520 4.142 0 1 IIAF CCN(CC)C(=O)CNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772573073 GSMIBYSHBGOSKC-UHFFFAOYSA-N 446.429 4.039 0 1 IIAF Cc1ccc(-c2cc3c(=N[C@H](Cc4cccc(F)c4)P(=O)(O)O)nc[nH]c3s2)cc1 1772622446 ASWGUDOBPNZODI-IBGZPJMESA-N 443.440 4.386 0 1 IIAF CCN1CCN(Cc2nc3ccc(NC(=O)c4ccc(OC)cc4)cc3n2C(C)C)CC1 1857749485 LUBHQLTXPJGPOU-UHFFFAOYSA-N 435.572 4.016 0 1 IIAF CCc1cccc(CC)c1-n1c(O)cc(=O)nc1SCC(=O)N1CCCc2ccccc21 102909014 VATWDMZEZOABCQ-UHFFFAOYSA-N 449.576 4.134 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCCOC 4153339 LKBKDBZXNYCABU-NOZRDPDXSA-N 432.520 4.483 0 1 IIAF CC(C)CCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 26771974 TUMJVXRHDKRCQT-AREMUKBSSA-N 444.535 4.184 0 1 IIAF biogenic COc1ccc(-c2nc3cc(C)ccc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O 26976791 PSDLTKKPALFOHL-UHFFFAOYSA-N 428.400 4.311 0 1 IIAF COCCOn1nc(N)c2c(-c3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)cccc21 36338932 DVAPEEIVFMOBQW-UHFFFAOYSA-N 449.486 4.452 0 1 IIAF Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc3c(c2)CC[C@@H]3CC(=O)C2(N)CC2)no1 96178084 OKZNNBOOEDBECK-CYBMUJFWSA-N 426.879 4.380 0 1 IIAF CCN(Cc1ccc(CCC(=O)O)cc1)C(=O)c1ccc(CNC(=O)c2ccccc2)cc1 96928990 XGEIQSOGBLMPLR-UHFFFAOYSA-N 444.531 4.296 0 1 IIAF COc1ccc(/N=c2/scc(CC(=O)Nc3ccc(OC(F)(F)F)cc3)n2C)cc1 102181574 ZRMNLMUHKGOSSY-NCELDCMTSA-N 437.443 4.407 0 1 IIAF O=C(C[C@H]1CCCO1)N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 165652704 ZMMPGBYLZCIUKQ-LADGPHEKSA-N 446.551 4.251 0 1 IIAF CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)c(C)c1 169700595 OXNOCHTZUYOFDF-FCHUYYIVSA-N 432.451 4.084 0 1 IIAF Cc1c(Cl)cccc1NC(=O)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724959 MTXQLPIUBGNNSB-APWZRJJASA-N 438.915 4.094 0 1 IIAF N[C@H]1CC[C@H](Nc2cc(-c3ccc(F)c(NCC4CCOCC4)n3)c(Cl)cn2)CC1 261176169 UWMLWTLPYYYKBA-WKILWMFISA-N 433.959 4.456 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cccc(F)c3[nH]2)c1 586930632 NFWGVXWTMQGKCB-UHFFFAOYSA-N 430.549 4.390 0 1 IIAF O=S(=O)(c1ccc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1)C(F)(F)F 587005417 ICEVMQNTQVJMJO-UHFFFAOYSA-N 440.628 4.334 0 1 IIAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3c(F)cnc(Br)c3[nH]2)cs1 587019414 LSRTUDZRRKKFBJ-UHFFFAOYSA-N 428.287 4.254 0 1 IIAF Sc1nc(S)c2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2n1 587021873 SQDCDWLNYULFRM-UHFFFAOYSA-N 435.563 4.859 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(O)cc2[nH]1 587217834 DSMAYYKPQSRXRP-SFHVURJKSA-N 425.485 4.358 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cccc(NC(=O)N4CCC(OC)CC4)c1)[C@@H](C2)C3=O 587445725 XTIBADGWXNRKAO-NBGIEHNGSA-N 436.508 4.001 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c1ccc(C(=O)O)c2N 587472346 HANVIEXHMSGBPN-AREMUKBSSA-N 443.455 4.079 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCOC[C@H]1[C@H]1CCCN1C(=O)OC(C)(C)C)CC2=O 587482043 YVGIFKUWJVZGJF-OSWQYVSFSA-N 445.556 4.485 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1ccccc1Br 587539490 IUFXMKXIBOBVEP-LAUBAEHRSA-N 441.233 4.096 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OC(F)(F)C(=O)O)c2)N1 587716977 FEAVQBAIOFJEFN-XXFAHNHDSA-N 430.220 4.268 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OC)c(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587725450 PWFUTXDZVWIOLA-PRWKNARSSA-N 440.284 4.077 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587745163 VNUBRWHUTGHDEJ-GTJPDFRWSA-N 448.336 4.325 0 1 IIAF COC(=O)[C@@]1(c2cn(C)c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587756797 MFPPWVGVQQVQJX-GTJPDFRWSA-N 431.305 4.031 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCN2C(=O)c3ccccc3C2=O)N1 587758820 DQNSGWPUAJIQNN-GTJPDFRWSA-N 431.305 4.024 0 1 IIAF CC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2N1CC(=O)O 587766090 FADZENUHNSPSGQ-LAJNKCICSA-N 431.305 4.174 0 1 IIAF COC(=O)c1cc(OC)cc(OC)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587811411 ZZONBXSMCHSPCR-APBUJDDRSA-N 438.293 4.016 0 1 IIAF CC(C)C[C@@]1(c2c[nH]c(C(=O)O)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963175122 BEQDRYLKXOSGAK-APWZRJJASA-N 444.837 4.274 0 1 IIAF Cc1nccn1CCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccccn2)cc1 1772642758 JJKUKSUXVBVISR-XMMPIXPASA-N 425.492 4.437 0 1 IIAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN[C@H]5CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356435081 PYUKAYSOPGHAEP-NOUIKFFGSA-N 430.677 4.272 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1CC[C@@H]2CCC3(CCCC3)[C@@H]2N1 2356672968 DFUBMHLAXWRLJJ-FGPJTXDUSA-N 432.608 4.251 0 1 IIAF Cc1ccc(F)cc1C(=O)N1CCC[C@@H](c2cc(C(=O)NCc3ccc(F)cc3)no2)C1 61897923 HUNDKJTUNCGMKB-QGZVFWFLSA-N 439.462 4.211 0 3 IIAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760710 TZSINGGNEYHTNM-PZJWPPBQSA-N 443.588 4.172 0 1 IIAF O=C1c2c(c(=O)n3nc(-c4ccccc4)cc3n2Cc2ccccc2)CN1Cc1ccccc1 1915292 ITOQNPSPXOMIFN-UHFFFAOYSA-N 446.510 4.367 0 1 IIAF COc1cccc(OC[C@@H](O)[C@H]2OC(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)c1 29130260 LCTFVVUQENWBFG-DNVJHFABSA-N 439.439 4.046 0 1 IIAF CCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2 29464321 RAMHCNBQMDDFCA-CLJLJLNGSA-N 447.487 4.402 0 1 IIAF Cc1cc(Br)cc(C)c1NC(=S)OCCN1C(=O)c2ccccc2C1=O 40423230 UGMYLTNMBQBBEB-UHFFFAOYSA-N 433.327 4.076 0 1 IIAF CC(=O)OC[C@@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]3C(=CC[C@H]21)CO[C@H]3O 40575528 JEKWLYYGSPKXIZ-YKMPGQFQSA-N 446.628 4.461 0 1 IIAF O=C(CCCn1c(SCc2ccccc2F)nc2ccccc2c1=O)N1CCCC1 45302195 IGUUIIGUTALIEF-UHFFFAOYSA-N 425.529 4.231 0 1 IIAF CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)[C@@H](S(=O)(=O)c2ccccc2)CC1=O 72176971 VWBAHVJVANDEIL-COPCDDAFSA-N 438.586 4.259 0 1 IIAF OCCc1cn(C[C@@H](OCc2ccc(F)cc2F)c2ccc(Cl)cc2Cl)nn1 95575549 DEQGEJXXRWAVTI-LJQANCHMSA-N 428.266 4.356 0 1 IIAF C[C@@H](CNC(=O)c1cc(-c2ccoc2)nc2ccccc12)C(=O)NCCNc1ccccc1 96913765 AHHXIWVBCWHDBD-SFHVURJKSA-N 442.519 4.089 0 1 IIAF Cc1nn(CCC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2 200981279 OGSPIWHEYKHMLA-UHFFFAOYSA-N 431.414 4.013 0 1 IIAF O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OC[C@H]2CN(CC(F)(F)F)CCN12 205817015 CAMAPZNNZUSOQP-MRXNPFEDSA-N 444.375 4.454 0 1 IIAF Cc1cccc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)n1 225981630 KIOIPXDIXCSINP-LBPRGKRZSA-N 435.837 4.402 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299880660 MQLGAUWIHBBUDK-AUKDSKBCSA-N 434.577 4.241 0 1 IIAF O=S(=O)(c1ccc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2c1)C(F)(F)F 587116074 MMRSZYPGOPVEQE-UHFFFAOYSA-N 446.332 4.485 0 1 IIAF CN1CC[C@H]([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587336869 AIQOMJLXGNOCDI-KJOQGJGQSA-N 431.463 4.264 0 1 IIAF COc1ccc([C@]2(COC(C)=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587355373 XKVKJEOGXAHVGZ-NOZRDPDXSA-N 436.435 4.357 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cnn(Cc4ccc(OC(F)(F)F)cc4)c1)[C@@H](C2)C3=O 587423219 SGNCYLMFLZTITA-UWJYYQICSA-N 430.382 4.327 0 1 IIAF CCCCc1ncc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1Cc1ccc(C(=O)O)cc1 587430320 GOZSQGSCZICGCD-KBMIEXCESA-N 446.503 4.470 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1ccc3ccccc3c1)CC2=O 587481727 RUGKPPIYXSXQRI-SANMLTNESA-N 432.472 4.491 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCOCc3ccccc3)[nH]c2c1 587566349 IGAJSBAKJBXFNP-UHFFFAOYSA-N 437.521 4.132 0 1 IIAF COC(=O)c1cc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587587480 GSBIHJZXAOASLZ-BKMJKUGQSA-N 441.439 4.412 0 1 IIAF Cc1nc(COc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)no1 587589264 WVTZVENNEFMSDX-URXFXBBRSA-N 430.416 4.366 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3csc(C)n3)c(=O)c3ccccc23)c(O)c1 587668695 CSSDWYPUJCQMIK-UHFFFAOYSA-N 448.548 4.263 0 1 IIAF CCOc1ccc(-c2nn(-c3nc(C)c(CC)c(O)n3)c(=O)c3ccccc23)cc1OCC 587668820 FRXNGRCKONTJBQ-UHFFFAOYSA-N 446.507 4.217 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3ncc(Br)nc23)N1 587685986 VCSUGNHDYKYPDL-JKYUHCHBSA-N 440.114 4.246 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)C(F)F)cc2)N1 587713987 DPGLMBWHVYGDFD-MGNBDDOMSA-N 448.304 4.382 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(I)c[nH]2)N1 587731215 HWZMWCQIKGXCCH-NXSYQRQQSA-N 435.078 4.145 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCC(=O)NCC2CC2)N1 587754002 IPHZGUKSNBGQQE-MCMMXHMISA-N 447.348 4.117 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)NCCCc2ccccc2)N1 587758830 YTUZZPPZYDARLZ-QRQCRPRQSA-N 433.365 4.477 0 1 IIAF C[C@H]1CN(c2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cn2)C[C@@H](C)O1 587766814 HYQALQOCMDYNTN-UWPRPCKVSA-N 434.353 4.220 0 1 IIAF COC(=O)[C@]1(c2c(C)[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587801045 CVGMGSIVZJAWGI-WIUDPPPLSA-N 431.305 4.329 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804158 CKQMBJHKDIUHSZ-ZSEKCTLFSA-N 434.305 4.072 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(C=COC=C3OCc3ccccc3)N12 962677258 ZPOUSTPEVAUQBL-IZZNHLLZSA-N 428.488 4.131 0 1 IIAF C[C@@H]1CC[C@]2(C1)c1[nH]c3ccccc3c1C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C 963064009 JPVSPTQSTKBADI-YXFNCBRHSA-N 428.529 4.181 0 1 IIAF C[C@]1(c2ccc3c(c2)CCC(=O)N3)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963187350 DDUJBODPCNEHSE-FOIQADDNSA-N 438.833 4.106 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(CN2CC(=O)c3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772571511 SARJCVIPBYXLOL-YWZLYKJASA-N 428.479 4.116 0 1 IIAF CNCCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1 1772626490 JYIDBZNSTANMJY-QFIPXVFZSA-N 441.619 4.381 0 1 IIAF COc1c(Cc2cccc(C)c2C)c(N)c(=O)n2c1SC[C@H]2C(=O)Nc1ccc(C)cc1 1857599087 KVXYFRSXGNHMSL-FQEVSTJZSA-N 449.576 4.241 0 1 IIAF CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(N)=O)ccc2O1 758502 FKDMEIAZYUIDEI-IFMALSPDSA-N 436.552 4.028 0 1 IIAF C[S@](=O)c1ccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1 13443531 BZUPVDKJCJGJBP-SSEXGKCCSA-N 431.577 4.029 0 1 IIAF COc1ccccc1N1CCN(CCCSc2nc(N)c3c(C)c(C)sc3n2)CC1 26026887 PVXJBAIAVSZADW-UHFFFAOYSA-N 443.642 4.203 0 1 IIAF COc1cc2c(cc1OC)S[C@H](C(=O)CCc1cc[n+](Cc3ccsc3)cc1)C2 28398063 VSTZXOFXIHXLHI-QHCPKHFHSA-N 426.583 4.320 0 1 IIAF COC(=O)[C@@H](NC(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br)[C@@H](C)O 28878806 HZUJSEFKJXGRPO-XDHLKEFRSA-N 430.383 4.023 0 1 IIAF COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(Cl)cc3)n2)c1 43200300 OQJKUODFNJUYDD-UHFFFAOYSA-N 430.844 4.227 0 1 IIAF CN1CCN(CC(=O)Nc2cccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)c2)CC1 45168898 IKLWHGNPSFTQTL-UHFFFAOYSA-N 443.526 4.222 0 1 IIAF CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cccn4)cc3)sc12 53276539 DCTGLEXAQPOGSB-UHFFFAOYSA-N 435.509 4.116 0 1 IIAF COc1ccc(-c2csc(NCCCC(=O)NCCOc3ccccc3)n2)c(OC)c1 82195750 QNBXJEDCIGWLPD-UHFFFAOYSA-N 441.553 4.215 0 1 IIAF OC1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1 96923684 HLKNBJUAGLMISI-UHFFFAOYSA-P 442.607 4.417 0 1 IIAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccccc5)C[C@@H]3N4)cc2)cc1 100107180 CUMJPCZSSRTSKR-LNWKWYTESA-N 440.547 4.027 0 1 IIAF CCOC(=O)/C=C/c1cc(C(=O)NC2CCCCCC2)c(=O)n(Cc2ccc(F)cc2)c1 103266702 OKJLMFTYQUGUGK-SDNWHVSQSA-N 440.515 4.065 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccccc2Cl)c2cc[nH]c2c1=O 146418035 NQCNBSQOHXBQCR-UHFFFAOYSA-N 428.897 4.383 0 1 IIAF N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccccc1O 223679297 KECMYWOAJAQPBG-KRWDZBQOSA-N 431.565 4.320 0 1 IIAF CC(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 226063602 GELGJWPSJXQTAI-UHFFFAOYSA-N 444.514 4.497 0 1 IIAF O=S(=O)(CCc1nc2cc(Br)c(F)c(F)c2[nH]1)c1ccc2c(c1)CCC2 586920047 DZGSOMZROALNDN-UHFFFAOYSA-N 441.297 4.109 0 1 IIAF Cc1cc(F)c2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1 586950504 YDEJKXKMCMRRMP-UHFFFAOYSA-N 439.468 4.249 0 1 IIAF COC(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c2c1 586955829 WWVDCNVNALLTFX-UHFFFAOYSA-N 441.553 4.041 0 1 IIAF COC(=O)c1ccnc2nc(-c3cc(Br)c(Br)n3C(C)C)[nH]c12 587004937 FGNRKCWLGZQRSG-UHFFFAOYSA-N 442.111 4.319 0 1 IIAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587034775 LOHJQFDSTVPQHI-INIZCTEOSA-N 427.551 4.452 0 1 IIAF O=c1ccc(-c2nc3c(S)nc(S)nc3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587055809 MGNAXYSOTPPDNC-UHFFFAOYSA-N 436.349 4.114 0 1 IIAF Cc1cc(-c2nc3cc(S(=O)(=O)O)ccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587145041 GRSPLRCTRDERSJ-UHFFFAOYSA-N 426.425 4.289 0 1 IIAF COP(=O)(C[C@@]1(COc2cccc(Cl)c2)CC(=O)c2cc(C)cc(N)c2O1)OC 587409338 RODJRYWEZZIDPD-FQEVSTJZSA-N 439.832 4.500 0 1 IIAF COC(=O)c1cc([C@@]2(Cc3ccc(Cl)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c[nH]1 587420264 IAPBSVTUTYEYRG-HOYKHHGWSA-N 437.879 4.349 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1ccccc1OCC)CC2=O 587482628 URPCEJKBQCDBCJ-RUZDIDTESA-N 440.492 4.126 0 1 IIAF COc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O[C@@H](C)C(=O)O 587790226 GNMQNADKFMJUNJ-FHGNATFXSA-N 438.293 4.072 0 1 IIAF COCCOc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587798513 YLFYJSFVCNMIQJ-ZSEKCTLFSA-N 438.337 4.420 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cnn2c1N[C@@H](C)C[C@@H]2C(F)(F)F 587870660 FZHJDDSPQIPFLN-MEDUHNTESA-N 437.397 4.280 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cccc(CC(=O)O)c1 963853736 HRNQCACZSWCDDG-AUSIDOKSSA-N 439.508 4.348 0 1 IIAF CN(C)Cc1ccc(CSCCNC(=O)c2ccccc2-c2ccccc2C(=O)O)o1 1772585207 JMPSCUAHFPGFPC-UHFFFAOYSA-N 438.549 4.370 0 1 IIAF CN(C)c1cccc(CNC(=O)c2ccc(-c3cc(C4CCOCC4)cnc3N)cc2)c1 1772624786 QMPRUVNSZISTDL-UHFFFAOYSA-N 430.552 4.221 0 1 IIAF C[C@@H](O)CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772637669 USPKFEYRPRXOBO-ONOODXEBSA-N 430.533 4.390 0 1 IIAF COc1cc2ncnc(Oc3ccc(NC(=O)Cc4cc(C(C)C)n[nH]4)cc3)c2cc1OC 1857755153 PBQYEUUFZBCPBN-UHFFFAOYSA-N 447.495 4.467 0 1 IIAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356788890 CQBAYOLDCHPOLB-HOLWEHHSSA-N 434.661 4.301 0 1 IIAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C 2356789646 DOBFGLPUSGATHN-MYZXOEMNSA-N 447.575 4.195 0 1 IIAF Cc1csc(N2CCC[C@H]2c2nc3cc(C(F)(F)F)ccc3n2CCOCCO)n1 12489964 ICFNYIGWXLZHJT-KRWDZBQOSA-N 440.491 4.170 0 3 IIAF Cc1ccc2c(=O)n3c(nc2c1)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(Cl)cc1-3 61949264 UOQWZAQPGPQKGA-FQEVSTJZSA-N 431.879 4.080 0 3 IIAF O=C(NCCc1c[nH]c2ccccc12)OCc1cn(Cc2ccccc2C(F)(F)F)nn1 203462937 NLVDJUSNASBCNM-UHFFFAOYSA-N 443.429 4.295 0 3 IIAF COC(=O)[C@]1(O)C[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N1c1ccc(Cl)cc1 206046943 WHCKXZJKWNQZRL-TZBSWOFLSA-N 435.907 4.447 0 3 IIAF CC1(C)C[C@H](NC(=O)Cc2cccs2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 12531564 OHLXETBRHWRDQW-WNLYKICVSA-N 446.657 4.145 0 1 IIAF biogenic CCCc1cccc(Oc2cccc(CCC[C@@H](P(=O)(O)O)S(=O)(=O)O)c2)c1 13746400 YBCRPMFKNCYMRX-IBGZPJMESA-N 428.443 4.146 0 1 IIAF N=C(NCCCc1c[nH]cn1)NCC[C@H](c1cc(Cl)cc(Cl)c1)c1ccccn1 13816136 IKUJLRABEABAKF-LJQANCHMSA-N 431.371 4.380 0 1 IIAF O=C(O)c1c(NS(=O)(=O)c2ccccc2/C=C\CN2CCCC2)ccc2c1CCCC2 14964882 MCBJXVPUGYNSIF-YFHOEESVSA-N 440.565 4.173 0 1 IIAF C[C@@H](CC(=O)N(C)C)CC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 45337904 IZXYJNVWSOPVJL-UQBPGWFLSA-N 442.003 4.078 0 1 IIAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccccc1F 49034117 DWHCERFYSXMJLW-RDGATRHJSA-N 434.559 4.370 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccc(F)cc1 82213135 HMOHMXJHOHCPCE-CUAYPQLESA-N 430.564 4.017 0 1 IIAF CCCN(CCN1CCN(Cc2c[nH]c3ccccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 95575443 UHRDDHPBSKWWGI-XMMPIXPASA-N 446.639 4.261 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1cccnc1)C2 100092001 UBKMKCOXERFRJY-HZPDHXFCSA-N 439.459 4.102 0 1 IIAF CC(C)(C[C@](O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O 150069083 ZANAAVXGSNLYBQ-NRFANRHFSA-N 438.421 4.446 0 1 IIAF CCOC(=O)C1CCN(c2ccc(C(=O)NCCn3c(C)cc4ccccc43)cc2)CC1 169351840 MGUITSMATPACFP-UHFFFAOYSA-N 433.552 4.159 0 1 IIAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H]1OC[C@@H](C2)[C@@H]1C 169412373 KSDHHXPUZXRDOU-HKMRUAMVSA-N 430.497 4.285 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@@H]3c3ccc(O)cc3)sc2c1 169689226 AVSFLBHYIZTNGY-OALUTQOASA-N 432.457 4.059 0 1 IIAF CCCCCC(=O)[C@@H]1C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195115821 XUZNUPFOSOGPKT-JBWVFTETSA-N 437.580 4.089 0 1 IIAF Cc1cccc(-c2ccccc2)c1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586879051 OIHXURXXAUNFDR-UHFFFAOYSA-N 433.533 4.226 0 1 IIAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587109511 WTBFEBOSNUCSHK-UHFFFAOYSA-N 429.148 4.408 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)C(F)(F)C1 587132731 UGNBHDDQWLGGCZ-AWEZNQCLSA-N 429.471 4.364 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CCCS(=O)(=O)c3ccccc32)[C@H]1c1ccc(F)cc1 587372127 DWZPQXRORUOMSE-UPVQGACJSA-N 438.476 4.353 0 1 IIAF COC(=O)/C=C\COc1ccc2ccccc2c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444281 SOMLYPUWAFPBPS-OYQWPPCLSA-N 430.456 4.445 0 1 IIAF CC(C)(C)OC(=O)NC[C@H](C[C@@H]1CCOC1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587513706 UBMRZGXKKSZEHD-ZJBJCVSYSA-N 429.557 4.467 0 1 IIAF Nc1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587573482 CKUBCVSDFPBFEN-KCWPFWIISA-N 435.435 4.424 0 1 IIAF Nc1nc(C[C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cs1 587609424 BWZUVLLWWJOLIR-HYBUGGRVSA-N 430.485 4.531 0 1 IIAF O=C(c1cc(-c2ccc(O)cc2)on1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660013 MCUVOTYBMWAULY-UHFFFAOYSA-N 427.391 4.252 0 1 IIAF CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccccc1 587771470 SVVHEWZXMAQHTO-XUSGNXJCSA-N 444.304 4.182 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 587842859 GSETZCJWINCXPE-MLCYQJTMSA-N 444.753 4.197 0 1 IIAF COc1cc2c(cc1OC)[C@@](CCC(=O)O)(C(C)(C)C)N(C(=O)c1ccccc1N)CC2 963149035 DCYPTGJQDZHZMQ-VWLOTQADSA-N 440.540 4.091 0 1 IIAF Fc1ccc([C@@]2(c3nc[nH]n3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1 963830451 ATMREJLFYPDDHT-AREMUKBSSA-N 439.494 4.442 0 1 IIAF CCC(=O)N[C@@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1 1857753341 BWVFZYOLGYHOEC-QGZVFWFLSA-N 427.508 4.314 0 1 IIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@H](C)[C@@]23Cc2c(O)cc(C=O)c(C=O)c2O3)C1(C)C 2356841299 NGTQGIQBGFCNOR-PHDKVBPYSA-N 428.525 4.495 0 1 IIAF COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1O[C@H]1CCOC1 43011358 YFPGZZRWTYUBTB-AWEZNQCLSA-N 442.928 4.133 0 3 IIAF COc1cccc(CNc2nc3cc(-c4ccc(OC)c(OC)c4)sc3c(=O)n2C)c1 61904047 JHCFZXFGDNOJIQ-UHFFFAOYSA-N 437.521 4.300 0 3 IIAF O=C(NCC12CC3CC(CC(C3)C1)C2)C1=CC2=N[C@@H](c3ccco3)C[C@@H](C(F)(F)F)N2N1 104046036 XZPNAKLXECNGLG-DGYKNECPSA-N 448.489 4.091 0 3 IIAF CCCN(CCC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1c[nH]c2ccccc12 2499036 XHXTWARZWZZRGS-RPBOFIJWSA-N 446.595 4.317 0 1 IIAF CN1C(=O)[C@@H](Cc2ccc(-c3cccc(C(=O)O)c3)cc2)NC(=O)c2cc(Cl)ccc21 40763483 YOBNPMLWWMKZRM-HXUWFJFHSA-N 434.879 4.023 0 1 IIAF CCSc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 43197907 ANJZSVYAZIFZKL-UHFFFAOYSA-N 425.554 4.237 0 1 IIAF Cn1c(=O)n(C2CCN(c3nccc(-c4cc5ccccc5o4)n3)CC2)c2ccccc21 71319291 ZBUCFEKOUQYQCK-UHFFFAOYSA-N 425.492 4.385 0 1 IIAF Cc1ncsc1C(=O)N1CC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)C1 72101258 HTHFJGMYVRRFSI-SFHVURJKSA-N 432.471 4.069 0 1 IIAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(F)cc3)[C@H](c3ccncc3)[C@H]1C2 72176940 XRHIPCLSSPRMOI-WMZHIEFXSA-N 432.455 4.403 0 1 IIAF CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccc(Cl)cc5o4)c3)cn2)CC1 84653764 BTVGOQKZPFRKJN-UHFFFAOYSA-N 436.903 4.172 0 1 IIAF Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2CCC2)c1C 95595247 QXAYQFDXSWMLCM-UHFFFAOYSA-N 435.528 4.154 0 1 IIAF C[C@@H]1CC(n2c(=O)[nH]c3ccccc32)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1 96272861 AOWNYHBHZWHKOU-VXGBXAGGSA-N 433.339 4.473 0 1 IIAF COC(=O)[C@@]12C[C@@H]3C[C@H](CCOCc4ccccc4)[C@@H]1N(CCc1c2[nH]c2ccccc12)C3 102023819 JDFGPEMCSCTFBG-ZUPWFVMESA-N 444.575 4.452 0 1 IIAF CC(=O)Nc1ccccc1-c1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)ccn1 114773169 NMWJRKBNCLVURD-UHFFFAOYSA-N 429.480 4.203 0 1 IIAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(F)ccc43)cccc21 145740149 FHCCSZBXZHTGMW-QGZVFWFLSA-N 431.414 4.001 0 1 IIAF CC(C)Cc1cc(CNC(=O)C2[C@H]3CN(Cc4ccccc4)C[C@H]23)nn1-c1ccccc1 220240006 XSMGEMJWPJTAKN-DQEYMECFSA-N 428.580 4.065 0 1 IIAF CC(=O)N[C@H](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(Br)cc1 586983882 AFWFJVUOEMVRBO-MRXNPFEDSA-N 442.292 4.070 0 1 IIAF O=C1COc2cc3[nH]c(-c4cccc(Nc5nc(-c6ccccn6)cs5)c4)nc3cc2N1 587021654 QGSOJTTUJVBZHB-UHFFFAOYSA-N 440.488 4.823 0 1 IIAF CCOc1cc(/C=C\c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)ccc1OC(F)F 587131066 UKVMXTJQPVVNDW-UITAMQMPSA-N 428.483 4.485 0 1 IIAF Nc1c(-c2nc3c(I)cnc(Cl)c3[nH]2)cnc2c(F)cccc12 587176264 JGRMHPFWUCGEOC-UHFFFAOYSA-N 439.619 4.152 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2nc(Cl)c[nH]c-2n1 587219766 ORLODIABWWEJGE-AWEZNQCLSA-N 445.907 4.047 0 1 IIAF O=C(O)c1cc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2cc1F 587230383 FYFGSUMGVXVJMO-UHFFFAOYSA-N 434.427 4.289 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](c2cc3ccccc3s2)(C(O)O)[C@H]1c1ccc(F)cc1 587375081 QOIBMOBPZPONMB-XUZZJYLKSA-N 436.460 4.311 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCCC1OCCO1)([C@H](C)NC(=O)OC(C)(C)C)O2 587389399 KGUAWUYHWHRKFI-UPCLLVRISA-N 448.560 4.128 0 1 IIAF COC1=COC(COc2ccc(SC)cc2)=C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587411810 WEBIJWXRULVYTA-QHCPKHFHSA-N 425.506 4.484 0 1 IIAF O=C(O)CC[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570831 MEXRZIKGMQIVKK-NZQKXSOJSA-N 426.371 4.392 0 1 IIAF COc1cc2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(O)nc2cc1OC 587584937 CBYHSRSAFRVRSZ-QPPBQGQZSA-N 445.427 4.366 0 1 IIAF COc1ccc([C@]2(CCN(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F 587724997 MSEPSBCCPQHKQJ-ZSEKCTLFSA-N 439.344 4.465 0 1 IIAF Cc1nc(COc2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2)no1 587793739 KOWYJRNYAKKWHK-YBTHPKLGSA-N 432.293 4.482 0 1 IIAF Cc1nc2ccc([C@@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2s1 963156124 ZXQLCCMEPOVAMW-GDBMZVCRSA-N 431.539 4.397 0 1 IIAF CC(=O)Nc1ccccc1[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189563 WZNOWQPPYSSCBK-MJGOQNOKSA-N 426.822 4.180 0 1 IIAF Cc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1 1772602368 AVNQOBXMSSFNFP-UHFFFAOYSA-N 428.536 4.379 0 1 IIAF C[C@]1(Nc2ccc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ncccc1-c1ncccn1 1772618138 IMHKGWNNBCVUBB-KKSFZXQISA-N 442.445 4.106 0 1 IIAF COc1ccc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)cc1 1857773059 VKQOFMICRLAASI-ZSPRTFSXSA-N 445.607 4.424 0 1 IIAF CCc1c(-c2ccc(N3CCNCC3)cc2)cncc1-c1cc(OC)c(OC)c(OC)c1 1911579095 KRIRFYZUIOAJKT-UHFFFAOYSA-N 433.552 4.413 0 1 IIAF CC(=O)O[C@@H]1CC(=O)[C@H](C)[C@](C)(C=CC(C)=CCc2c(O)cc(C)c(C=O)c2O)[C@@H]1C 2356733101 VSWRRSKSGIQJKK-LDMDHORASA-N 428.525 4.447 0 1 IIAF C[C@@H]1CCc2cc(O)ccc2[C@@H]1C[C@@H](CC=C[C@@H](O)c1ccc(O)cc1)S(=O)(=O)O 2356820440 FKYAYADRCDHIEW-RPRCKKEOSA-N 432.538 4.090 0 1 IIAF O=C1CCN(CCc2ccccc2)CCN1CCSc1ccc(Br)cc1 13661700 LTJNMAPWJSECEG-UHFFFAOYSA-N 433.415 4.318 0 3 IIAF COc1ccc([C@@H]2SCC(=O)N2NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 1863294 PILBBIDXODAQND-WLRWDXFRSA-N 441.336 4.075 0 1 IIAF COc1cccc([C@@H](C)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 26156952 JUNDJOOSHBSSDD-OFNKIYASSA-N 438.593 4.244 0 1 IIAF Cc1cccc(CC[C@@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)c1 26824840 KINAVQLSVTWGLG-PWVFBSFZSA-N 444.612 4.271 0 1 IIAF COc1ccccc1CCNC[C@@H](c1ccccc1OC)N1CCN(c2ccccc2)CC1 28523987 JCIUJUGOJXTHOV-SANMLTNESA-N 445.607 4.399 0 1 IIAF CN(C)CCCN(C)c1cccc2c1nc(-c1cccnc1)n2CCNCc1ccccc1 45318253 VEAFJDPSVJSBSD-UHFFFAOYSA-N 442.611 4.276 0 1 IIAF O=C(Nc1ccc(F)c(Cl)c1)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103303340 WFJPUMPZNOYIKX-UHFFFAOYSA-N 433.777 4.438 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC(F)(F)C4)c3)C2)cc1 169709835 SZOGWPMNJGJJSQ-KSFYIVLOSA-N 445.510 4.361 0 1 IIAF C[C@H](NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1)c1ccccc1 222940973 UTBVFUCFJDJIFD-ZDUSSCGKSA-N 434.439 4.396 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc1 586951024 QMSYAXWHTBDMGH-UHFFFAOYSA-N 445.136 4.126 0 1 IIAF N[C@H](Cc1cccc(Br)c1)c1nc2cccc(I)c2[nH]1 586984191 OGCHTXQQPDKBAR-GFCCVEGCSA-N 442.098 4.173 0 1 IIAF Fc1c(Br)cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c1F 587008140 IEQODFNWEWYKJO-UHFFFAOYSA-N 429.022 4.076 0 1 IIAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(Br)c(F)cc2[nH]1 587258922 AYZSKNWPISPPDL-HNNXBMFYSA-N 435.297 4.171 0 1 IIAF C[C@]1(Cn2cnc3ccccc3c2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334480 FCTLLYDAMGMICM-WIOPSUGQSA-N 430.435 4.059 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)N(CC(C)C)c2ccc(Br)cc21 587373336 UGKSCNHVXMHQPS-OAQYLSRUSA-N 429.314 4.203 0 1 IIAF COc1c2c(c([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c3c1OCO3)CCN(C)C2 587513085 HJQNBNNGKLIHQR-AREMUKBSSA-N 435.520 4.171 0 1 IIAF CCCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc2nc(N)oc12 587577284 RVHZPDOVNAHISJ-DENIHFKCSA-N 432.432 4.607 0 1 IIAF CCOC(=O)COc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594527 LPVKJPZOEZLAPZ-DHLKQENFSA-N 434.444 4.211 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=S)N[C@H](C)C3CC3)c(=O)c3ccccc23)c(O)c1 587671436 WPALLDPZUBGPRP-OAHLLOKOSA-N 436.581 4.136 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587849717 NBRGPLIPCMPDNF-YJYMSZOUSA-N 426.351 4.120 0 1 IIAF CO[C@@H](C)COC1CCC(c2nc3c(I)cnc(Cl)c3[nH]2)CC1 587951662 IFVIMKPSFKYSEX-WHXUTIOJSA-N 449.720 4.294 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2ccc(N3CCCCC3)nc2)N1 962929837 UVGIKMJRYUDDOI-UKILVPOCSA-N 445.519 4.258 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NCc1ccco1)CC3 1772638406 NBAIPIBHYBETBA-SFHVURJKSA-N 442.544 4.295 0 1 IIAF Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2cccc(O)n2)cn1C(C)C 1772642656 NCVRLNFESWFLSD-UHFFFAOYSA-N 427.451 4.373 0 1 IIAF CC(C)C[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 2356570518 LCZMVUQKRUXUPG-SEMFKEIASA-N 436.677 4.381 0 1 IIAF CCCCC[C@@H](C[C@@H](OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O 2356571434 RAUINVXOYGRIQZ-XUZZJYLKSA-N 449.588 4.147 0 1 IIAF COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3cccnc3)c(=O)o2)cc1 13581332 YXJSTNUTCIAVAH-UHFFFAOYSA-N 433.485 4.448 0 1 IIAF COc1ccc([C@H]2/C=C/CN(Cc3ccncc3)CC(=O)N2Cc2ccc(F)cc2)cc1 34961616 QOOLCJGHOYZJRW-XCACBBNOSA-N 431.511 4.371 0 1 IIAF N=C(N)N1CCC[C@H](C(=O)Nc2cccc(OCc3ccc(-c4ccccc4)cc3)c2)C1 40951888 VWMGTUPGKZBWFL-QFIPXVFZSA-N 428.536 4.477 0 1 IIAF CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C(=O)O)c1 71330916 BOSZLLANMZYROO-UHFFFAOYSA-N 439.415 4.139 0 1 IIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccc(F)c(C)c2)cc1 72178406 CIWLCDXZZVYGQS-LJQANCHMSA-N 442.516 4.134 0 1 IIAF CN(C)CCCCOC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069850 HOLXJVCDCDNTQJ-UHFFFAOYSA-N 437.565 4.239 0 1 IIAF CCN1CCC(Nc2ccc3c(c2)/C(=C(/c2cccc(F)c2)c2ncc[nH]2)C(=O)N3)CC1 84741200 CYPOOUITBHWAKE-GHVJWSGMSA-N 431.515 4.356 0 1 IIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCC(F)(F)F 95555741 GZVWSNMZCUTRBS-MRXNPFEDSA-N 446.347 4.351 0 1 IIAF COc1ccc(/C=C/C(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)cc1OC 96922649 WUWBEBJHAZHDOO-CSKARUKUSA-N 448.504 4.484 0 1 IIAF N[C@H]1CC[C@H](Nc2c(C(=O)NC3CCCCC3)nc(Br)c3cccnc23)CC1 103072505 QYZIKQXESFCOBG-OTVXOJSOSA-N 446.393 4.137 0 1 IIAF CCC[C@H](Nc1cncc(-c2ccc(NC(=O)CN(C)C)c(OC)c2)n1)c1cccnc1 137678979 BSEWSMXGCBWTPB-IBGZPJMESA-N 434.544 4.001 0 1 IIAF O=C(N[C@]1(C(=O)O)Cc2ccc(F)cc2C1)c1cc(Cl)cc(Cl)c1OC1CCC1 146658547 KXMYCMOTDIYDMS-OAQYLSRUSA-N 438.282 4.416 0 1 IIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC)c(OC)cc2[C@@H](c2ccccc2)N1 147763118 PSEOJRNRVYUGFW-DNQXCXABSA-N 430.614 4.220 0 1 IIAF CC(=O)N1Cc2ncnc(Oc3ccc4c(ccn4C(=O)Nc4cc(C5CC5)on4)c3)c2C1 201310135 YUVGBIYMUASXPM-UHFFFAOYSA-N 444.451 4.031 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@@]23CCCC[C@H]2C3(F)F)cc1F 216264179 PEYFWDMTOXEIPP-QUCCMNQESA-N 443.487 4.129 0 1 IIAF Cc1ccc([C@@H](C)[C@@H](O)c2nc3c(I)cnc(Cl)c3[nH]2)cc1 586885710 DBYDMPHSTUSRHD-YMTOWFKASA-N 427.673 4.361 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cnc(C(F)(F)F)[nH]c-3n1)N2 587031531 OJULPELVUKPCQJ-LLIKBPFYSA-N 440.476 4.450 0 1 IIAF COC(=O)c1ccnc2[nH]c(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc12 587072100 UBXYFKLITYCGPF-HNNXBMFYSA-N 430.892 4.206 0 1 IIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(O)c4[nH]2)cn3C2CC2)C1 587172359 GOXPSTXFIVTSKK-AWEZNQCLSA-N 447.514 4.042 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cccc(-c4cnc(N)nc4)c3)nc2c1 587254818 PXMHSZMPNOSXEL-UHFFFAOYSA-N 438.285 4.208 0 1 IIAF CCOc1ccc2nc(NC(=O)C[C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)sc2c1 587453435 QTRARFJOYWVXBI-CMJOXMDJSA-N 438.505 4.239 0 1 IIAF Cc1nn2c(C(F)(F)F)ccnc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558303 WITPCLJKHARRCF-FXAWDEMLSA-N 441.365 4.465 0 1 IIAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CCCN1C(=O)c2ccccc2C1=O 587622909 JRVJPAGKLBHMKE-UHFFFAOYSA-N 437.297 4.344 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccccc3OC)c(=O)c3ccccc23)c(O)c1 587668033 YWBZLQOXGHBYDH-UHFFFAOYSA-N 443.503 4.312 0 1 IIAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)n3nccc3C)c(=O)c3ccccc23)cc1OCC 587670968 WZSJRNMNYOACIT-QGZVFWFLSA-N 446.507 4.267 0 1 IIAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587703819 HCGLQRYIPAJIEH-VVVCHXIZSA-N 448.258 4.195 0 1 IIAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587706540 QOYWLADBJGHTHK-DYZYQPBXSA-N 448.258 4.104 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587766177 MHDSQUABTLQMIF-LRTDBIEQSA-N 433.369 4.475 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](O)C=C2CCCCCCC(=O)O)N1 587829177 WIIMVINUSXOHPA-PCMMCCAGSA-N 440.353 4.434 0 1 IIAF Cc1ccc2c(c1)[C@]1(CCCS2(=O)=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587844128 MHXUZRIKFGSRAA-RNODOKPDSA-N 438.362 4.242 0 1 IIAF COc1ccc(C(=O)NCCCCN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1 653895458 UGAJJNATXUYAKB-BKJQLSFMSA-N 437.628 4.100 0 1 IIAF C[C@]1(c2ccc(C(F)(F)F)c(Br)c2)N[C@H](C(=O)O)Cc2cccc(F)c21 962907126 ZSSZDUNSBWWAHZ-WMLDXEAASA-N 432.211 4.469 0 1 IIAF COc1cc(O)c(C)c2c1[C@H](c1ccc3n1C(=O)c1c-3[nH]c3ccccc3c1=O)O[C@H](C)C2 2356443039 YMMHCLHJARLKFK-YDBLSZJJSA-N 442.471 4.072 0 1 IIAF C[C@@H](C=C[C@@H](C)[C@@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356582297 DUCRVTKCYSCQLO-SMGUUGRSSA-N 448.688 4.405 0 1 IIAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61895442 FIPRBTXEIOVFFK-SANMLTNESA-N 428.488 4.255 0 3 IIAF Cc1cc2nc3n(c2cc1C)C[C@H]1C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N(C)[C@@H]31 13660657 PWYLNNPAXMUKHR-MAODMQOUSA-N 442.485 4.363 0 1 IIAF Cn1c(=O)c(-c2c(Cl)c(O)cc(O)c2Cl)cc2cnc(Nc3ccccc3)nc21 28332651 BAMKXISZMCXXPK-UHFFFAOYSA-N 429.263 4.457 0 1 IIAF O=C(O)c1cccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)c1 40867328 MNUKAUHYDBVOLU-UGKGYDQZSA-N 438.911 4.406 0 1 IIAF O=C(O)CCCCCCCNC(=O)/C=C/CCC=C(Br)Br 53293616 XXMKORXSNZJZNG-UXBLZVDNSA-N 425.161 4.495 0 1 IIAF O=C(OCCc1ccccn1)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085493 YTRVEQRZXQDSKU-LJQANCHMSA-N 441.940 4.249 0 1 IIAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCCc3ccc(F)cc3)c2cc1OC 82137839 GSSKVQQCIIMGFR-KRWDZBQOSA-N 426.492 4.032 0 1 IIAF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C(F)(F)F)cc2)[nH]1)C(C)C 95604991 LLBANLZREILPLI-IRXDYDNUSA-N 438.450 4.140 0 1 IIAF CCCCCC(=O)[C@@H]1C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169359689 XUZNUPFOSOGPKT-VQRLZTLASA-N 437.580 4.089 0 1 IIAF CN(c1ccc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)nc1)[C@H]1CCCNC1 169706639 NLNYPXXUDMBZJR-SFHVURJKSA-N 442.571 4.421 0 1 IIAF CC(C)c1csc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n1 169707962 YMPWDVHERDVNIW-UHFFFAOYSA-N 434.525 4.470 0 1 IIAF COc1ccc2c3c1O[C@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@@H]4[C@H](C2)N(C)CC[C@]314 194997979 GVQYWTYGEXPKAL-DMZCXAQSSA-N 431.576 4.284 0 1 IIAF Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCCC3)CC2)c(C)o1 203707949 XJMAWQDZEGTQIX-UHFFFAOYSA-N 438.616 4.163 0 1 IIAF Fc1cc(-c2cnn(C3CCNCC3)c2)cn2c(Cc3ccc4ncccc4c3)cnc12 205332477 ZCGTUXSMTDHPIW-UHFFFAOYSA-N 426.499 4.400 0 1 IIAF Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)nc2)ccc1F 226132522 RYLRLADEFFZKLS-SUNYJGFJSA-N 440.454 4.237 0 1 IIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nc(C)ccc5[nH]4)[nH]c23)cc1 586953837 SSOSOKDDEXTEFW-UHFFFAOYSA-N 433.493 4.224 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(N)ccnc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587058314 YEHBENWMBBXZHF-MRXNPFEDSA-N 444.322 4.412 0 1 IIAF CCOC(=O)[C@H]1Cc2nc3c(C)ccc4c3c(c2[C@H]1C(=O)OCC)-c1ccccc1C4=O 587096518 DPYQXHZHRDEWJI-UWJYYQICSA-N 429.472 4.137 0 1 IIAF CC(=O)c1ccc(-c2cc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)ccc2F)cc1 587139262 FFRDYZOSAIDIKD-UHFFFAOYSA-N 437.496 4.489 0 1 IIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccccc4[nH]2)cn3C2CC2)C1 587173471 WTCKVOLYBKBCJV-HNNXBMFYSA-N 431.515 4.336 0 1 IIAF Cc1c(I)cnn1[C@H](C)c1nc2cccc(OC(F)(F)F)c2[nH]1 587182426 ONVWCTPWSJZKRT-MRVPVSSYSA-N 436.175 4.180 0 1 IIAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587351221 ZLCRRBLRBLRZDO-CHZKFRDHSA-N 447.462 4.225 0 1 IIAF CC(C)(C)OC(=O)[C@@]1(C2=COCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355966 HRXKJRSBJJPIPP-RDPSFJRHSA-N 426.440 4.275 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cn(-c4ccc(Br)cc4)nc1C)[C@@H](C2)C3=O 587417167 JMSRQWQFTJNGFX-HRAATJIYSA-N 425.282 4.441 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c[nH]c4c(F)cc(I)cc14)[C@@H](C2)C3=O 587427612 KELOYVFCWOHENM-HXPMCKFVSA-N 449.219 4.409 0 1 IIAF O=C(O)COc1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547647 MUPIGAYWNNTELU-SIKLNZKXSA-N 426.808 4.212 0 1 IIAF CCn1ncc(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587721329 PBQGFWWYWBEDLY-APBUJDDRSA-N 444.295 4.381 0 1 IIAF Cc1ccc2c(c1)[C@]1(CCCS2(=O)=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587844130 MHXUZRIKFGSRAA-ZUOKHONESA-N 438.362 4.242 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3ccc(-n4cccn4)c(Cl)c3)N12 962669762 QICTZKLNKOXFQZ-URXFXBBRSA-N 432.911 4.262 0 1 IIAF O=C1NC[C@@H](C(=O)Nc2cccc(Oc3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)N1 1772584079 KIPAPGYYFITJDN-SRLUVNLFSA-N 439.475 4.146 0 1 IIAF CCN1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772654410 CUTAOELLLYPMMD-UHFFFAOYSA-N 430.430 4.219 0 1 IIAF CC(C)Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc([C@H](N)CO)c2)c1 1857562978 RYXYOJVPYQZGGE-XMMPIXPASA-N 434.536 4.372 0 1 IIAF COc1ccc(-c2ccc3[nH]cc(-c4nnco4)c(=NCCCn4ccnc4)c3c2)cc1C 1857586596 BMUWIAGEPMSJBS-UHFFFAOYSA-N 440.507 4.389 0 1 IIAF COc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2)cc1 1857648936 CCMWVFHINAQHDU-GYHWCHFESA-N 437.546 4.094 0 1 IIAF CC(C)=CCc1c2c(c(O)c3c1O[C@@H](c1ccc(O)cc1O)[C@@H](O)C3=O)C=CC(C)(C)O2 2356397753 IDUZXXVWQZBMFV-URXFXBBRSA-N 438.476 4.174 0 1 IIAF CN(C)CCN(Cc1ccccc1)[C@H](c1cc2ccccc2o1)c1nnnn1C(C)(C)C 95567156 AVSIKFNUKOTRAV-HSZRJFAPSA-N 432.572 4.328 0 3 IIAF COC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@H]1[C@@H](C)C(=O)c1ccc(C)cc1 4112828 SCDMCGDOGLXNHN-PJSAGSTRSA-N 431.282 4.068 0 1 IIAF CCCCc1ncc(C(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 13731106 LLTDCFCMXWWCTD-UHFFFAOYSA-N 434.492 4.176 0 1 IIAF CC(C)=CC(=O)Oc1ccc(C(=O)N(C)c2ccccc2I)cc1 13828757 ZVYOEWKKYIKBDD-UHFFFAOYSA-N 435.261 4.439 0 1 IIAF O=C(NC1CCN(Cc2cccc(F)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 13835849 HYOWZAANPMTHNJ-NLFFAJNJSA-N 446.513 4.230 0 1 IIAF Cc1ccc(OCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1 28006561 VUORJVHDOWDKQI-UHFFFAOYSA-N 443.344 4.495 0 1 IIAF CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)Nc1ccc(Cl)cc1 28702124 IWIQERMGWIOQEC-SFHVURJKSA-N 428.876 4.091 0 1 IIAF CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)N(c3ccccc3)C2)cc1 29417115 YQRPRWFATMATGD-UHFFFAOYSA-N 425.456 4.326 0 1 IIAF CC(C)N(c1ccc([C@@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(N)ccc1Cl 34891750 RUOJKVSVEWINHU-QGZVFWFLSA-N 436.883 4.296 0 1 IIAF O=C(c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCCCO)c1ccc(Cl)cc1Cl 40975879 SSPBWTFFSSUCTR-UHFFFAOYSA-N 434.275 4.010 0 1 IIAF O=C(Nc1ccc(OCCCN2CCOCC2)cc1)Nc1ccc(OC(F)(F)F)cc1 43059260 MHYBNAYVNVIZDS-UHFFFAOYSA-N 439.434 4.330 0 1 IIAF Cc1ccc(NC(=O)Cc2noc(C[C@H]3CCCN3C(=O)N[C@@H](C)c3ccccc3)n2)cc1 45167500 BUBIGSLCRCLXJA-GHTZIAJQSA-N 447.539 4.037 0 1 IIAF O=C1NC(=O)/C(=C/c2c(-c3ccc(Cl)cc3)nc3sc(C(F)(F)F)nn23)S1 73294129 BCYRZEDMPYGZTG-UITAMQMPSA-N 430.820 4.454 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@@H]1N2C/C=C/I 100791868 YYCOWMQMXNLRHZ-UWKYAYGCSA-N 425.310 4.053 0 1 IIAF NC(=O)c1cc(NCCCn2ccnc2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114591876 GDGPBXNQERDUIN-UHFFFAOYSA-N 431.471 4.478 0 1 IIAF Cc1nc([C@@](C)(CC2CC2)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3CC3)cn2)no1 149230472 SLIQBSRUHSCGMI-PRWKNARSSA-N 438.450 4.425 0 1 IIAF Cc1cc(N2C(=O)c3nn(C(C)C)c(C)c3[C@H]2c2ccc(F)cc2F)cn2c(C)nnc12 261096500 FMJBUHAFPYWEKA-OAQYLSRUSA-N 436.466 4.460 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1cc(F)cc(F)c1 261155226 PSZGOBTWZLQOBJ-IBGZPJMESA-N 426.419 4.290 0 1 IIAF Cn1cc(OCc2ccccc2)c(=O)cc1CNCCNc1ccnc2cc(Cl)ccc12 299840226 WBVNTWSPBCNFDL-UHFFFAOYSA-N 448.954 4.368 0 1 IIAF CC(C)C(=O)N[C@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 473182996 GCWMSNIIIIUTCZ-VLZNGSAZSA-N 426.601 4.164 0 1 IIAF Fc1cnc(Br)c2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc12 587029237 KTSGGLCVEUCKDL-UHFFFAOYSA-N 429.278 4.381 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2c(C)c(Br)cnc2[nH]1 587112300 HPTKJIVVNOKGHM-KRWDZBQOSA-N 441.251 4.447 0 1 IIAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 587244891 OJLSXNNJRFJSKS-UHFFFAOYSA-N 436.781 4.116 0 1 IIAF Cc1cc(Br)c2[nH]c([C@@H](N)CCCNC(=O)OCc3ccccc3)nc2c1 587260458 WYWDZBXUDYASNO-INIZCTEOSA-N 431.334 4.340 0 1 IIAF CCOC(=O)C(Cl)(Cl)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587321368 DIEBINXJAWCBJD-QFBILLFUSA-N 427.255 4.386 0 1 IIAF COc1ccc(Br)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587539096 HOSPBNWOBICILA-OXJNMPFZSA-N 428.238 4.261 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(CO)OC=C2OCc2ccccc2)N1 587832929 LRCRMZLKGVGPNR-PEBXRYMYSA-N 446.316 4.282 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587841969 SPNBUSJOROSHGW-PMWUCFBVSA-N 446.382 4.032 0 1 IIAF COCOc1cccc([C@]2(c3cccnc3)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962638012 ONMWSOVXZGVNGU-QYBDOPJKSA-N 434.536 4.250 0 1 IIAF CC[C@@]1(CC(=O)c2ccc(Br)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962927431 RALZNBRVIQNSQF-QFIPXVFZSA-N 429.358 4.175 0 1 IIAF C[C@H](C(=O)c1ccccc1)[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975101 XPZJIWUOMKRJMA-MZHDDHPNSA-N 447.787 4.494 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963181614 ORBPSFBEHPKSBX-PJFOTGOESA-N 441.833 4.010 0 1 IIAF Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cn2)n1 1772580635 UGKFAPJXEKVBHI-UHFFFAOYSA-N 437.573 4.238 0 1 IIAF Cn1cc([C@@H](CNC(=O)c2cc(F)cc(Cl)c2Cl)N2CCC(F)(F)CC2)cn1 1772588483 WWZXBUCCIBRKNL-OAHLLOKOSA-N 435.277 4.068 0 1 IIAF CN=c1[nH]c2cnc(-c3ccc(F)c(Cl)c3)cc2n1Cc1ccc(OC)c(OC)c1 1857613829 DPDNANNHAOSGDM-UHFFFAOYSA-N 426.879 4.420 0 1 IIAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@H](c1ccsc1)n1cccc1 2356526989 RJYDVNNGTAGUTL-ACIOBRDBSA-N 429.630 4.269 0 1 IIAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3ccncc3)C=C2C)cc1 2356872317 YRMKVCMHYHADLS-SONWIMMPSA-N 449.595 4.381 0 1 IIAF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)cc1OC 776828 LVUTWFQWFHYOKX-LIRRHRJNSA-N 442.487 4.302 0 1 IIAF O=c1c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1 4239197 KWBNDLSDVVMUEV-GOSISDBHSA-N 433.899 4.430 0 1 IIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@@H](C)C(=O)NCc3ccccc3OC)c21 8605324 JMBYGABGBVKOIX-SFHVURJKSA-N 444.535 4.079 0 1 IIAF COC(=O)[C@H](CC(=O)O)NC(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br 28878830 FUWFOPNLWHUEOU-OEMRDNBMSA-N 444.366 4.117 0 1 IIAF CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12 34012056 WWELUXQZNVVTBE-UHFFFAOYSA-N 426.488 4.217 0 1 IIAF O=c1ccc(-n2ccc3ccccc32)nn1CCCN1CCN(c2ccccc2Cl)CC1 40973444 UMAQCWHYWAXREE-UHFFFAOYSA-N 447.970 4.053 0 1 IIAF CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 49089710 JUSWVBLRUTYIKQ-UHFFFAOYSA-N 438.553 4.411 0 1 IIAF O=C(NCCSCc1cccc(OCCOCCO)c1)c1c(Cl)cccc1Cl 49803537 RCCQMPXROXSAOA-UHFFFAOYSA-N 444.380 4.044 0 1 IIAF CCN(c1ccc(C(=O)O)cn1)c1ccc2c(C(F)(F)F)cc(=O)n(CC(C)C)c2n1 58581582 ISCGHCZUGBQFCH-UHFFFAOYSA-N 434.418 4.323 0 1 IIAF CCOc1nc2ccccc2nc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 66066569 XPULFEAVXCHIQJ-UHFFFAOYSA-N 430.430 4.010 0 1 IIAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1 95708301 NIUKXYPSENZWPA-DFIYOIEZSA-N 449.595 4.001 0 1 IIAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccc(OC)cc4)C[C@H]23)cc1 95874631 RZMBMSVRIOKJNG-GZGOJIOZSA-N 435.568 4.185 0 1 IIAF O=S(=O)(Nc1ncc(Cl)nc1OCc1cccnc1)c1cccc(Cl)c1Cl 116961104 HGBIIVXXEICSKN-UHFFFAOYSA-N 445.715 4.212 0 1 IIAF COc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4ccoc4C)nn(C)c3n2)cc1 117514999 DEGZXMGBKUNGPA-HNNXBMFYSA-N 434.496 4.110 0 1 IIAF COCc1ncccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695360 XKJJXLWTHLAQBT-VXKWHMMOSA-N 448.544 4.455 0 1 IIAF COc1cc(F)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204168591 QLWRWFVHNSZTSI-UHFFFAOYSA-N 434.519 4.314 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(N(C)C)cc1 299884007 SJGURFLMACIANC-APZWQEBISA-N 440.540 4.158 0 1 IIAF CSc1sc(-c2nc3ccc(CCO)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919641 CZGLDZPRNHFCTF-UHFFFAOYSA-N 431.004 4.384 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(F)c(F)cc2[nH]1 586956454 KTOWQIJJBFTSIF-UHFFFAOYSA-N 441.459 4.268 0 1 IIAF COC(=O)c1ccnc2[nH]c(-c3cc(Br)cnc3NCc3ccccc3)nc12 587000637 OLEGJBYAFWLNLN-UHFFFAOYSA-N 438.285 4.181 0 1 IIAF C[C@]1(CC(=O)NCc2ccccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543605 CFNBPRFDYNFDDS-ZJSXRUAMSA-N 437.879 4.472 0 1 IIAF C[C@@]1(c2c(F)cccc2N2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587559092 VWFVYWIKORRHRR-RDGATRHJSA-N 435.451 4.245 0 1 IIAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1-c1ccc(F)cc1 587574427 ZTVIZZQFEDCMSX-RDPSFJRHSA-N 431.423 4.297 0 1 IIAF C[C@@]1(CCCOc2ccccc2C(N)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577425 KIQXZGULELQDOE-BWKNWUBXSA-N 433.460 4.071 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(=O)N3CCCC3)cc2)N1 587765949 LHWMBIDMPBZHCZ-JLCFBVMHSA-N 447.348 4.213 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C2/SCC(=O)N2C)(C(C)(C)C)N1 587857530 KWUICHNROLYARG-SYVYBJMZSA-N 427.383 4.410 0 1 IIAF COc1ccc2c(c1OC)[C@H]([C@@H]1CCCCO1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773399 CBSCERRYEZYPEY-REWPJTCUSA-N 448.519 4.063 0 1 IIAF Cc1cccc2c1[C@@](C)(c1cnn3c1CCC3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853331 GUYHHDWVAIXLOG-MZNJEOGPSA-N 425.529 4.038 0 1 IIAF CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccccc3Br)cc2c1C 1772634423 ARVJKUUIGXBHNL-UHFFFAOYSA-N 438.299 4.481 0 1 IIAF Oc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)[C@@]12CC[C@@H]1[C@H]3[C@@H](CN1Cc1ccccc1)O2 1772639622 SQPDBQGHMSONLQ-LQZPZKLRSA-N 442.603 4.102 0 1 IIAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@]21C 2356656520 IXGONUKVIBKTRH-HIOFDQQESA-N 432.645 4.365 0 1 IIAF COc1ccccc1C(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccccn2)C[C@@H]1C(C)C 2356736909 ANGXMCPPHQCUIV-AWRGLXIESA-N 449.595 4.381 0 1 IIAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCN(CC)CC)cc1 4205672 GOSWONRSSWKVCY-JTHBVZDNSA-N 443.975 4.289 0 1 IIAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)N4CCCc5ccccc54)c32)cc1 8604384 YNBMNSNSJCSSJA-UHFFFAOYSA-N 440.547 4.346 0 1 IIAF CC(C)CNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O 15968616 LZOOIOPPQKXXQI-QVKFZJNVSA-N 430.508 4.008 0 1 IIAF biogenic CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O 28369948 ONPSUOOPYWPISK-DEOSSOPVSA-N 434.488 4.408 0 1 IIAF COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3ccc(F)cc3)C2=O)cc1 29414795 WLWOWZLOWWPDRR-UHFFFAOYSA-N 437.492 4.195 0 1 IIAF O=C(Nc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(N2CCOCC2)n1 34661662 BNIZDDCBVSWRCT-UHFFFAOYSA-N 427.867 4.476 0 1 IIAF COc1cc(C2=NN(C(C)=O)[C@H](c3c(Cl)cccc3Cl)O2)cc(OC)c1OC 40575359 QZVZJUPHIADSMO-IBGZPJMESA-N 425.268 4.258 0 1 IIAF CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)C[C@H]1c1ccccc1OCc1ccccc1 66262139 PXDPKTWBVRXJGD-DEOSSOPVSA-N 448.544 4.367 0 1 IIAF CCN1CCN(c2nc(NCc3ccc(Cl)cc3)c3cc(OC)c(OC)cc3n2)CC1 82127243 OIFDZESUEAIVIA-UHFFFAOYSA-N 441.963 4.054 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2C[C@@H](c3ccccc3)C[C@@H]1Cc1[nH]ncc12 169346233 DDQNBVZKZXCOQE-KHYOSLBOSA-N 448.470 4.058 0 1 IIAF COc1ccc2c3c1O[C@@H]1C=C([C@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 253663259 GVQYWTYGEXPKAL-OZOUTEQWSA-N 431.576 4.284 0 1 IIAF CC[C@@]1(C)C[C@@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586890270 NZLBCTPTWGXSGI-MYYSRTQBSA-N 442.502 4.389 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(Cl)ncc3[nH]2)c1 586929638 ZQOMAYOJJAOYMD-UHFFFAOYSA-N 447.992 4.299 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3nc(Br)c[nH]c-3n2)C[C@@H]2CCCC[C@@H]21 587026881 MRLGMUIPGJJNBF-IHRRRGAJSA-N 446.374 4.203 0 1 IIAF COC(=O)[C@H]1c2ccc(OC)nc2Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587096174 HKSKTDDMKROWIL-QHCPKHFHSA-N 436.467 4.367 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccnc(Br)c2[nH]1 587114045 UOSCDGNYDGGCJA-INIZCTEOSA-N 427.224 4.139 0 1 IIAF Cc1cc(Br)c2[nH]c([C@@H](C)n3ncc(I)c3C)nc2c1 587183335 XIVIBQJFFQYOEE-SECBINFHSA-N 445.102 4.353 0 1 IIAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2c(F)cnc(Br)c2[nH]1 587258346 HWVCOPHAKRJGPP-HNNXBMFYSA-N 442.292 4.431 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1nnn(-c4cccc(Br)c4)c1C)[C@@H](C2)C3=O 587419130 SRHNNFVISRNLOO-HRAATJIYSA-N 440.297 4.010 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(OCc4ccccc4)c4oc(N)nc4c1)[C@@H](C2)C3=O 587434228 RVZHGVPJGLWVAL-GAJHUEQPSA-N 428.444 4.486 0 1 IIAF C[C@@H]1CN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)C[C@@H](C)O1 587580650 CLMHWHLJTSUAMT-XGNLKLHBSA-N 432.476 4.104 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587804688 FBWGGHDJWADMRJ-ASSNKEHSSA-N 434.305 4.072 0 1 IIAF COc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OC[C@H]1CO1 587836286 ZPNWVNSAEURJTQ-MEELVIRWSA-N 436.321 4.172 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587847756 HFAICSDLHDWZLT-YJYMSZOUSA-N 426.351 4.120 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Cn2nc(C)cc2C)o1 587868742 RNVZOPNZJBVMAL-UHFFFAOYSA-N 445.401 4.116 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 587870747 HYGDVUMBODRCEN-UHFFFAOYSA-N 443.784 4.262 0 1 IIAF COc1ccc(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)c2ccc(O)c(C(=O)O)c2)c(OC)c1 653726348 APLINOMVPITYID-URXFXBBRSA-N 447.443 4.082 0 1 IIAF Cc1cccc([C@@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962694639 HPLUOQGQQKDQCT-GHTZIAJQSA-N 439.405 4.250 0 1 IIAF Cc1ccc([C@]2(c3cccc(Br)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cn1 962769642 SWGXLKNBMHYKSK-UNMCSNQZSA-N 441.300 4.182 0 1 IIAF O=C(C[C@@]1(C(F)(F)F)NCCc2nc3ccccn3c21)c1cccc(OC(F)F)c1 962987461 WOHGHFCRAIAJAR-LJQANCHMSA-N 425.357 4.112 0 1 IIAF CN1CCc2c(Br)cccc2[C@@]1(c1ccc2[nH]c(O)cc2c1)C1CCNCC1 963269286 HQVLFYKLEQQVKH-QHCPKHFHSA-N 440.385 4.367 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C(CCC(=O)O)=COc2ccc(Cl)cc21 963605574 GHNMWLQETFJOPV-ZAMGYDSWSA-N 429.900 4.276 0 1 IIAF CCS[C@@H]1C[C@@H](c2ccccc2F)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857576025 FBTSLRJLUHWNMQ-YZGWKJHDSA-N 437.558 4.092 0 1 IIAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@](C)(CO)O2 2356753338 OTVKODSLMTVIMI-OTRIOLBQSA-N 444.612 4.008 0 1 IIAF Cn1cc(CN2C[C@@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)c2ccccc21 2356868482 XCHJRBBIWOFMMJ-UWJYYQICSA-N 440.906 4.253 0 1 IIAF COC(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3C)oc1C)C(=O)[C@H]1CCCN21 9972095 NHKLFCBGRRANMY-OAQYLSRUSA-N 431.492 4.261 0 1 IIAF COc1ccccc1N1CCN(CCNCc2coc(-c3ccc4ccccc4c3)n2)CC1 22930293 XISSXEYXFUJWDA-UHFFFAOYSA-N 442.563 4.415 0 1 IIAF COc1ccc(-c2cc(N)c(C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC 35065327 RWHWKWUPFYVXEK-UHFFFAOYSA-N 429.494 4.271 0 1 IIAF Cc1cc(-c2ccoc2)ccc1S(=O)(=O)Nc1cc(N2C[C@H](C)N[C@H](C)C2)ccc1F 35998198 MDIMTUAIQYXVLD-CALCHBBNSA-N 443.544 4.382 0 1 IIAF CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-c2cccnc2)n1 36143703 RIHBGWIHAHIFQF-NRFANRHFSA-N 427.593 4.251 0 1 IIAF CC(C)O[C@H]1C[C@@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 40918723 FDVXLJKFKUXCSP-ICSRJNTNSA-N 428.920 4.237 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)NC3CCC(N4CCOCC4)CC3)cc12 43102211 OVWCBUHOKLCTEP-UHFFFAOYSA-N 430.618 4.285 0 1 IIAF O[C@@H]1CN(C2COC(c3ccccc3)OC2)CCc2cc(OCc3ccccc3)ccc21 64559929 UVDMQAIODUGIPH-VJZLMVMKSA-N 431.532 4.271 0 1 IIAF COc1ccc([C@H]2SCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)cc1O 72106781 YSJXDWTZDBKGGF-OAQYLSRUSA-N 429.929 4.289 0 1 IIAF O=C(OCCC1CCCCC1)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085472 POKUTHQXDKLKMN-LJQANCHMSA-N 440.496 4.189 0 1 IIAF COc1ccc2nccc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4/C=C/c3ccc4c(c3)OCO4)c2c1 84615896 JOKOBGIOMIXIDQ-RCJBXZKOSA-N 444.531 4.429 0 1 IIAF O=C(NCCc1ccccc1)[C@H]1CC[C@]23CCN(CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 84618340 GZXQLSMWBRUUDH-RVVSJWLRSA-N 444.619 4.447 0 1 IIAF COc1ccc(CO)cc1NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 95585509 JAOSKIKMJDEMGS-UHFFFAOYSA-N 448.338 4.418 0 1 IIAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@@H]2c2ccc(Cl)cc2)c1 103185141 FQFDMUPTSYXIMH-QGZVFWFLSA-N 441.734 4.030 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@H]1CCC[C@@H](C2)N1 113218789 BGPNNHRJNVSWNZ-HTAPYJJXSA-N 444.510 4.182 0 1 IIAF Nc1cccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 147189038 FPTHHDCUCCRNNU-UHFFFAOYSA-N 426.402 4.329 0 1 IIAF CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)n(C)c12 197592186 YTEFZXWUHRMWQJ-UHFFFAOYSA-N 440.515 4.228 0 1 IIAF COc1cc(C[S@](C)(=N)=O)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 206899419 NYJBTSYJXIHYOP-SSEXGKCCSA-N 434.468 4.359 0 1 IIAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(F)c(F)c(F)c2[nH]1 586945491 HTTYJKCMSBDPAL-UHFFFAOYSA-N 429.470 4.249 0 1 IIAF O=[S@@](CCCc1nc2cc(Br)ncc2[nH]1)c1ccc(Br)cc1 586960796 PKXHHSLBIMMFDS-QFIPXVFZSA-N 443.164 4.223 0 1 IIAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 587163716 NTEVBIAWBUHTRF-ZDUSSCGKSA-N 428.103 4.273 0 1 IIAF CCc1nc2ccccc2n1CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660255 DNQYYXOETSLSAO-UHFFFAOYSA-N 426.451 4.455 0 1 IIAF CCn1cc(C(=O)C[C@@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587707580 WANXSPZRBHWJTI-BMLIUANNSA-N 448.258 4.369 0 1 IIAF COC(=O)c1cccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587743805 PTJHNYYLYNOCTC-LAJNKCICSA-N 449.320 4.153 0 1 IIAF Cc1cc(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cncn1 587757237 GLOWSVSPDCOLAO-QKKBWIMNSA-N 429.337 4.468 0 1 IIAF Cc1cc(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cncn1 587757238 GLOWSVSPDCOLAO-SPLOXXLWSA-N 429.337 4.468 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587800224 WCZNIXVGVXKSTJ-PEBXRYMYSA-N 448.332 4.462 0 1 IIAF CSc1ccc([C@]2(c3ccccc3CN3CCOCC3)NCCc3ccc(O)cc32)cc1 963352961 NVVMLYAERZUPMI-HHHXNRCGSA-N 446.616 4.384 0 1 IIAF COc1cc2c(cc1O)C(=O)[C@@H](Cc1cc[n+](Cc3cccc(Cl)c3)cc1C(C)=O)C2 1857635736 CZZJEWJXUQCNIT-IBGZPJMESA-O 436.915 4.190 0 1 IIAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)[C@H]1CCCc2ccccc21 1857656824 DSRJPWBDDWBNOS-FNZWTVRRSA-N 448.588 4.495 0 1 IIAF CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1 3044974 KDUNTCRUGVWFII-UHFFFAOYSA-N 433.508 4.215 0 3 IIAF O=C(NC[C@@H](O)c1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4081654 VCFMMUBJKICBLR-DYXWJJEUSA-N 426.925 4.343 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216311 RUOUPOVYMKKCQO-ZLGUVYLKSA-N 437.943 4.230 0 1 IIAF CCCN1CCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn23)CC1 9406382 QABUYXUUGBCMQU-UHFFFAOYSA-N 434.565 4.392 0 1 IIAF O=C(O)[C@@H]1CCCN(CCOCCN2c3ccc(F)cc3CCc3cc(F)ccc32)C1 13863093 VSEZURDBVFFZNO-LJQANCHMSA-N 430.495 4.015 0 1 IIAF CCCN(C)CCN1C(=O)[C@H](O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 58634968 QSAXWKNSMSMNNH-RTWAWAEBSA-N 434.989 4.231 0 1 IIAF O=C(O)c1cnc(NC(=O)c2cc3c(n(CC4CCCCC4)c2=O)CCCCCC3)s1 84602217 VWZRUULACALJDQ-UHFFFAOYSA-N 443.569 4.495 0 1 IIAF Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(O)nn3)[nH]n2)cc1 95559526 PLFCRBVMONXFRP-UHFFFAOYSA-N 432.488 4.008 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4c5c(c6ccccc64)CCC5)ccc31)[C@H]1CC[C@@H](C2)N1 96175281 DQXHAHAYSRQIFH-MGPUTAFESA-N 431.561 4.208 0 1 IIAF CN1CCC(Oc2cc3c(cc2[N+](=O)[O-])C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1 114801632 SBNSKLDJZQYWLL-UHFFFAOYSA-N 444.491 4.291 0 1 IIAF COc1ccc(CN([C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115733098 GTVNITWIMLZHAO-KRWDZBQOSA-N 425.506 4.346 0 1 IIAF COc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1Cl 142188654 SRZOSENDTFPHNR-NYYWCZLTSA-N 428.897 4.228 0 1 IIAF O=C(NCc1ccccc1)[C@H]1CC[C@]23CCN(CC4CC4)C[C@@]2(Cc2ccc(O)cc23)C1 169727651 ZUURCFBMXFSBDG-MLKSZZLFSA-N 430.592 4.405 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 586934978 DYNNYBPTVMAMEB-LBPRGKRZSA-N 431.370 4.037 0 1 IIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4c(F)cnc(Cl)c4[nH]3)CC2)cc1 586955805 WCJXIHSOPCFYHH-UHFFFAOYSA-N 436.940 4.442 0 1 IIAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2c(Br)ccc(Br)c2[nH]1 586961155 FXHXKFQUGKPXNW-YFKPBYRVSA-N 445.140 4.019 0 1 IIAF CC(=O)N[C@@H](Cc1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(Br)cc1 586983881 AFWFJVUOEMVRBO-INIZCTEOSA-N 442.292 4.070 0 1 IIAF CCCc1c(O)ccc2c1OC1(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)CC2=O 587488836 ROGYUZMEBHMLNU-UHFFFAOYSA-N 449.956 4.187 0 1 IIAF O=C1C[C@]2(C[C@H](C(=O)O)Oc3ccc(Br)cc32)Oc2c1ccc1c2CCCC1 587498737 PTDCCQMFAZZWBN-DENIHFKCSA-N 443.293 4.424 0 1 IIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547645 MUPIGAYWNNTELU-KNQAVFIVSA-N 426.808 4.212 0 1 IIAF CCCn1cc(Cl)c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1 587655396 FRPXAFGMXBBBDC-UHFFFAOYSA-N 428.826 4.290 0 1 IIAF COc1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccnc1Br 587682100 MLUMYLSTCWPLQL-RMLUDKJBSA-N 430.115 4.378 0 1 IIAF COc1ncc(Br)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587688499 XTFDFZABSHVVNK-AYVTZFPOSA-N 430.115 4.378 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]nc2-c2ccc3c(c2)OCO3)N1 587792219 HKQUYGVGWDCXQE-WVDJIFEKSA-N 430.277 4.331 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587792819 DAGWCRRXISSRPY-SRMJIJMDSA-N 432.333 4.492 0 1 IIAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N[C@H](CC1CCCCC1)c1ccccc1 618015183 XFXFBIFUYICFEH-PFJUQGFLSA-N 434.584 4.022 0 1 IIAF Cc1cc(Cl)c2nc([C@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cn2c1 962700300 QLWWVJRTVBGSEG-ZBFHGGJFSA-N 427.785 4.142 0 1 IIAF COc1ccc2c(c1OC)[C@](CO)(C1CC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962719700 WGNPNBDNOUWLNJ-QFIPXVFZSA-N 435.442 4.019 0 1 IIAF COc1cccc2ccc([C@@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)nc12 963132816 CNCGRGDPTDGODP-CRAIPNDOSA-N 441.509 4.036 0 1 IIAF CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772602845 HTDWQNUOEPBMJS-YRISNDGFSA-N 445.510 4.013 0 1 IIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(CN)cc3)cc2NC(=N)C1 1772609793 APCDPTFJHZNBKF-UHFFFAOYSA-N 433.556 4.222 0 1 IIAF Cc1cc(-c2nc3ccc(OC4CCCC4)nc3n2[C@@H](C)c2ccccn2)cn(C)c1=O 1772615023 OYVJXPJKIFMLAP-KRWDZBQOSA-N 429.524 4.431 0 1 IIAF CCCC[C@H]1CN(CCCC[C@H]2CNC(=N)N2CCC23CC4CC(CC(C4)C2)C3)C(=N)N1 1857750678 BRHHBPFGBNNYPW-UIGOOJHDSA-N 442.696 4.371 0 1 IIAF COc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2 1911583561 OMKWOWIQHYYMJG-UHFFFAOYSA-N 444.539 4.372 0 1 IIAF CCC=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C 2356527322 CSFQZXPZZLXCLW-XZOQPEGZSA-N 426.465 4.393 0 1 IIAF COc1ccc(Cc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1 1486331 DVWZRWWQAUPCBI-UHFFFAOYSA-N 443.455 4.076 0 1 IIAF CC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@@H](O)[C@@H](C)C/C=C/Cc2cccc(O)c2C(=O)O1 4806079 VFCUJHFLFHQCRD-HSJVTLDRSA-N 439.552 4.350 0 1 IIAF CO[C@]1(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Cl)cc3)n2)CCCO1 28456144 YUYFJNSQMLSRFJ-OAQYLSRUSA-N 432.929 4.206 0 1 IIAF CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc4ccccc4c3)C2)cc1 28475015 FADFRYSUFZCBAP-VWLOTQADSA-N 431.580 4.175 0 1 IIAF O=C1CCCN1CCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 35064317 CBVUJGURZFOLKP-HHHXNRCGSA-N 426.516 4.183 0 1 IIAF O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1OC(F)(F)F 40556661 ZCTWLWSILUMISB-FQEVSTJZSA-N 439.393 4.131 0 1 IIAF CCN(Cc1cc(-c2cnn(C)c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1 66075321 RPYZMEMQTMVNLG-UHFFFAOYSA-N 447.535 4.148 0 1 IIAF COc1ccc([C@@H]2[C@@H](c3ccsc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 71316166 APRRZYDVYNDCKW-NHCUHLMSSA-N 441.505 4.360 0 1 IIAF C[C@@H](NCCCN)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCCN)CC[C@]4(C)[C@H]3CC[C@@]21C 72127530 ALMYAMWSYKJPTA-DPAQBDIFSA-N 430.725 4.199 0 1 IIAF CCCC[C@H](CC)CNc1nc(N[C@H]2CCCCNC2=O)c2cc(OC)c(OC)cc2n1 82130693 JOBWZNWQDAMCQC-WMZOPIPTSA-N 443.592 4.356 0 1 IIAF Cc1ccccc1-n1c(Cn2nc(C(F)F)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88346039 COZQDFZKQSFBEE-UHFFFAOYSA-N 446.461 4.315 0 1 IIAF CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@@H]1C5 100880135 YAIPVGIZVNJFSG-OAHAWELDSA-N 428.532 4.129 0 1 IIAF CCNC(=O)c1ccc(C(=C2C[C@H]3CC[C@H](C2)N3Cc2ccoc2)c2cncnc2)cc1 101020446 RHQTZFHLUARZTD-DNQXCXABSA-N 428.536 4.448 0 1 IIAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O 103238011 VRKJPABSKAXYBK-UHFFFAOYSA-N 446.528 4.367 0 1 IIAF Cc1cc(=O)oc2cc(OCc3cn(Cc4cc(=O)oc5cc(Cl)ccc45)nn3)ccc12 103264148 PNHZQIOZMXJHPR-UHFFFAOYSA-N 449.850 4.080 0 1 IIAF O=C(NCc1ccccc1)O[C@@H]1CNCC[C@H]1c1ccc([C@@H](O)Cc2ccccc2)cc1 138645748 SQXSBOVBWPUTKN-KKUQBAQOSA-N 430.548 4.335 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN(CC)CC)cc3)oc2c1 139600654 NTSPXVZEZFOKGE-QGZVFWFLSA-N 434.540 4.466 0 1 IIAF CCCC(=O)N[C@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 473183377 VQLTVUOLVFKANO-VLZNGSAZSA-N 426.601 4.308 0 1 IIAF CN(Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928770 KAQQXXUEYGEPEV-UHFFFAOYSA-N 439.924 4.268 0 1 IIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(C(C)=O)ccc4[nH]3)cc2)cc1 586943931 CHQKTOPTFGAKQK-UHFFFAOYSA-N 447.516 4.114 0 1 IIAF Cc1nc(Br)sc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587011904 SQWHJXLBGKOJIU-UHFFFAOYSA-N 426.239 4.051 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)C(F)F)cc2)N1 587713988 DPGLMBWHVYGDFD-MLCYQJTMSA-N 448.304 4.382 0 1 IIAF CCn1cc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587721866 QUJNXYIZYCYULV-GIGQVBGESA-N 444.295 4.115 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CCCN2C(=O)c3ccccc3C2=O)N1 587761613 QMADWAIAQYVBJO-CWTRNNRKSA-N 431.305 4.240 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587766179 MHDSQUABTLQMIF-YEJXKQKISA-N 433.369 4.475 0 1 IIAF CS(=O)(=O)c1ccc(C2=NN(c3ccc(C(=O)O)cc3)[C@@H](c3cccs3)C2)cc1 653757076 HBAGLSYEHMCWDL-LJQANCHMSA-N 426.519 4.206 0 1 IIAF COc1cc(C)cc2c1OCCC[C@@]21N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714763 VOONDDZHSCEKFX-UWJYYQICSA-N 439.405 4.177 0 1 IIAF COc1ccc(Oc2ccc([C@@]3(C)NCCc4ccc(C(=O)N(C)C)cc43)c(C)n2)cc1 962929662 VMOUVMFVMKRKLO-AREMUKBSSA-N 431.536 4.302 0 1 IIAF O=C(NCCC(=O)N1CCCC1)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1 1772604758 CEIKYJVVWJCRLP-UHFFFAOYSA-N 440.450 4.102 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@@H](C)[C@@]2(C)CC[C@H](C)CC(=O)O)[C@@](C)(O)[C@H]1O 2356638010 OTXKTQXPSVVIOE-SQCHPUQDSA-N 438.605 4.330 0 1 IIAF O=C(c1ccccc1Cl)c1c(NC(=O)C2CC2)sc2c1CCN(C(=O)C1CC1)C2 591498 UHJCLRMJVNIQDF-UHFFFAOYSA-N 428.941 4.276 0 1 IIAF CCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1 13472317 NFDDKDIFVJEASK-UHFFFAOYSA-N 436.863 4.441 0 1 IIAF O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3Br)CC2)C(=O)N1 26008010 PSWIYSNTEKDWMQ-HSZRJFAPSA-N 441.369 4.036 0 1 IIAF CC(C)Oc1cc(OCCC2CCOCC2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 28522753 WGDILVRMPCWOJS-UHFFFAOYSA-N 428.485 4.015 0 1 IIAF CC[C@@H]1C(C(N)=O)=C2C(OCC(=O)O)=CC=CN2/C1=C\c1ccccc1Cc1ccccc1 40487261 QOMNZRFLYGOFII-YVUGPFRESA-N 442.515 4.212 0 1 IIAF Cc1c2c(n3c1CCCCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71333254 RPEZFJINCXMCIT-LJQANCHMSA-N 448.611 4.252 0 1 IIAF O=C(c1cnc(N2CCCCC2)nc1-c1ccc(-c2ccccc2)cc1)N1CCOCC1 82153620 RNJBVPNQEYPFEU-UHFFFAOYSA-N 428.536 4.273 0 1 IIAF CN(c1ccc([C@](O)(c2cccs2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84690369 MEDXAXAYXXHRHQ-SFHVURJKSA-N 427.469 4.371 0 1 IIAF CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C 95597159 DOWXMMWWWTZBDA-UHFFFAOYSA-N 437.544 4.264 0 1 IIAF C[C@@]1(c2cccc(CC(=O)c3cnc(OCc4ccccc4)cn3)c2)CCSC(N)=N1 96172047 WDYWYYBCVYIMTQ-DEOSSOPVSA-N 432.549 4.148 0 1 IIAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 100286607 KVVXQUJHCVODME-RTBURBONSA-N 443.286 4.442 0 1 IIAF O=C(c1ccccc1)N1[C@@H]2[C@@H]3O[C@H](CC3(OCc3ccccc3)OCc3ccccc3)[C@@H]21 102979631 NIPWFCUUSJBQEE-XUUNUJRZSA-N 427.500 4.181 0 1 IIAF Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1 103248948 RRLCCVYEHBYYAH-UHFFFAOYSA-N 440.308 4.272 0 1 IIAF Cc1c(Cc2ccc(=O)n(Cc3cc(F)ccc3F)c2)c2cc(F)ccc2n1CC(=O)O 117016385 USXVMJPUEUYRRS-UHFFFAOYSA-N 440.421 4.252 0 1 IIAF COc1cccc(CCNC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)c1OC 166633374 RCQGRIIVKOMVDY-UHFFFAOYSA-N 445.519 4.224 0 1 IIAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(C=C(Br)Br)cc1)N2 169300802 AEYFRZGFXCIRPL-FQLMCAECSA-N 429.152 4.172 0 1 IIAF COc1cc([C@@H]2NC(=O)N=C(C)[C@H]2C(=O)OCCSC)ccc1OCc1ccccc1 169729912 RBBAFBCMFRVOLB-RTWAWAEBSA-N 442.537 4.022 0 1 IIAF CN1CCN(CCc2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 205877043 UQOMGLGUCODAHH-UHFFFAOYSA-N 429.564 4.308 0 1 IIAF COc1ccc2nc([C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]43)[nH]c2c1 207786418 UNNGALKDEBMNHV-VJBWXMMDSA-N 440.459 4.286 0 1 IIAF C[C@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1 299845261 WRXMCDABCCZKSX-VDGAXYAQSA-N 429.524 4.089 0 1 IIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)C[C@H]2CCCC[C@@H]21 586957481 BGLMCYNHNNHONW-XPGWFJOJSA-N 439.537 4.029 0 1 IIAF Cc1csc([C@](O)(Cc2nc3c(Cl)c(Br)cnc3[nH]2)C(F)(F)F)n1 587094166 LKSDYWWWDCMSBD-GFCCVEGCSA-N 441.660 4.131 0 1 IIAF COc1cc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2cc1OC 587157929 PSMJUKREZMNIIV-UHFFFAOYSA-N 447.264 4.317 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(CCC(=O)Nc3cccc(F)c3)nc2c1 587162703 KVPOGJPWOSGMFF-UHFFFAOYSA-N 434.265 4.213 0 1 IIAF CN(C)[C@@H](c1ccc(F)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 587162782 DESCLNNXIWPHKJ-ZDUSSCGKSA-N 430.652 4.006 0 1 IIAF COc1cc2c3c(c1)O[C@@](Cn1c(=O)sc4ccccc41)(c1ccccc1)[C@@H](C2)C3=O 587452414 MTBKCWPDPHGTFZ-BVZFJXPGSA-N 429.497 4.415 0 1 IIAF CS(=O)(=O)c1cc(Cl)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605316 CEFNSFSSAMEAAP-WIYYLYMNSA-N 430.865 4.152 0 1 IIAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cccn1 587757206 GGBCAVHJWANACP-ZSEKCTLFSA-N 430.321 4.465 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2c1 587779582 UMZOKFDFVUETMJ-BIBXISHDSA-N 431.305 4.452 0 1 IIAF COc1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1O 587786104 HLFNGFZTAQTFQP-UHFFFAOYSA-N 429.885 4.398 0 1 IIAF CC(=O)[C@H](c1ccccc1C(=O)O)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587828045 QZOUEFWVGZBDPH-FFZMELSVSA-N 434.305 4.409 0 1 IIAF COC(=O)c1cc([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)ccc1Br 962637707 TUMFDUZWBYHKMJ-YUNKPMOVSA-N 434.330 4.219 0 1 IIAF COc1cc2c(cc1OC)[C@]1(CCCc3nc(C)ccc31)N(C(=O)c1ccccc1N)CC2 963155996 NGVFBPVFEPWEQG-HHHXNRCGSA-N 443.547 4.268 0 1 IIAF CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(F)c(C(F)(F)F)n3)C2)cc1 1772653641 JJYKHNXGDQNPLV-XJKSGUPXSA-N 425.426 4.137 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)CC(C)C 2356453859 OTPPBVXHAZMEIO-VXKWHMMOSA-N 428.481 4.472 0 1 IIAF COC(=O)c1cnc(Nc2nc([C@@H](N)c3ccccc3Cl)cs2)nc1C(F)(F)F 61928292 RDCIVRVLBAMMGM-LBPRGKRZSA-N 443.838 4.184 0 3 IIAF COC(=O)Nc1nc2cc(C(=O)c3cc(COC(=O)c4ccccc4)cs3)ccc2[nH]1 27331910 FWZXMSBJVYRRJF-UHFFFAOYSA-N 435.461 4.391 0 1 IIAF C[C@]12CC[C@H](SCCN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 27525245 TUUAPVLYEIQWSS-WQFRYHCKSA-N 433.658 4.304 0 1 IIAF C/C=C/[C@H](O)[C@@H](C)C[C@@H](C)[C@H](OC(=O)CCC(=O)O)[C@@H](C)/C=C/C=C/C=C(\C)C(=O)O 36375378 VHBHOBSHJLAGMG-BUYROKCJSA-N 436.545 4.142 0 1 IIAF Cc1c([C@H]2c3ccccc3S(=O)(=O)N2CCC(C)C)c2ccccc2n1CC(=O)O 49047618 OXGFZDDVVKJKCX-HSZRJFAPSA-N 426.538 4.174 0 1 IIAF CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C(C)C)cc3)c2)CC1 71295278 IMMOUXZOUPDXQI-UHFFFAOYSA-N 425.598 4.139 0 1 IIAF COc1ccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)cc1 72123076 TYEJNYBSHQDJLE-UHFFFAOYSA-N 441.520 4.217 0 1 IIAF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccccc3)n2)C1 82133102 BMRWDNGGVKXSGK-HDICACEKSA-N 444.535 4.285 0 1 IIAF O=c1cc2c(nn1Cc1ccccc1)-c1ccc(OCCCN3CCCCC3)cc1CC2 84654409 NNZWFOAJTMZMQS-UHFFFAOYSA-N 429.564 4.312 0 1 IIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCC(F)(F)F 95555742 GZVWSNMZCUTRBS-INIZCTEOSA-N 446.347 4.351 0 1 IIAF COc1ccc(CN2[C@H](CO)[C@H]3c4ccccc4N(C(=O)Nc4ccccc4)C[C@H]32)cc1 95893404 RSGFCJCXERALEK-SDHSZQHLSA-N 429.520 4.076 0 1 IIAF CC1=C(CC(=O)OCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 103225351 UGPPJUZZTCNXBI-RZMMHXFUSA-N 445.468 4.032 0 1 IIAF C[C@H](CO)CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 118924662 NHNHDZACHWAKJW-UCOPJOEXSA-N 436.677 4.383 0 1 IIAF CCCCCCC(=O)[C@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169366462 FCHDEYAUSQPNNT-UYYRHKNHSA-N 437.580 4.176 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C(=O)CC5=C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 255263443 RUECAJXBSBNJPB-ZUDLGZIGSA-N 442.596 4.072 0 1 IIAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3ncc(Br)c(Cl)c3[nH]2)cc1 586936405 MGRYCDMOCOURLU-SECBINFHSA-N 443.754 4.118 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(Cl)nc4F)[nH]c3c2)cc1 587178085 PFIXRQNGSBQUCY-UHFFFAOYSA-N 432.864 4.227 0 1 IIAF CCCOc1cc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2cc1Br 587224350 IEDYOBNWWYRPQE-CYBMUJFWSA-N 432.318 4.198 0 1 IIAF Cc1nn2c(C(F)(F)F)ccnc2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558309 WITPCLJKHARRCF-XLIONFOSSA-N 441.365 4.465 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1 587585206 CKEPOOMQSAMMEV-ZJSXRUAMSA-N 429.428 4.335 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1nc(-c3cccnc3)ncc12 587587277 NJBFCRMOOVYKLZ-GJZUVCINSA-N 437.455 4.438 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601536 SSNZWKVLDQKACM-ZIVSUXNBSA-N 434.444 4.067 0 1 IIAF CC(=O)Nc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587744178 QYJDTOMOELAUGX-QKVFXAPYSA-N 449.320 4.189 0 1 IIAF Cc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(=O)n(-c2ccccc2)n1C 587770183 PONCLNDUVPCFAY-FKIZINRSSA-N 430.321 4.010 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587771294 FVYOXDBAWPAZHA-GFCCVEGCSA-N 425.342 4.349 0 1 IIAF COc1ccc([C@@]2(Cc3ccncn3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587779334 QYYPYDHPVLOUDP-JLCFBVMHSA-N 442.332 4.407 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(CN3CCSCC3)o2)N1 587854952 HMTSFFJZRACMDN-CWTRNNRKSA-N 425.367 4.354 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C1=C(C)N[C@@H]2C=CC(Cl)=CN12 587861277 QEUZSLDHBGZCLU-INIZCTEOSA-N 436.821 4.331 0 1 IIAF COc1cccc(NC(=O)C(C)(C)n2cc(-c3ccc(OCCN4CCCC4)cc3)cn2)c1 618008082 VUCXYOWSLNGQNL-UHFFFAOYSA-N 448.567 4.407 0 1 IIAF O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCN=c1c2c([nH]c3ccccc13)CCCC2 653707690 FMHYOMVLBAPLMU-VIKAGGQVSA-N 441.531 4.062 0 1 IIAF CC(C)c1ccnn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ccncc23)c1 1772570032 GLRWRUYYRKFMLE-UHFFFAOYSA-N 430.512 4.202 0 1 IIAF CC(C)[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccccc1Cl 1772645861 RWYZIQCSMNHJRZ-KSFYIVLOSA-N 443.975 4.423 0 1 IIAF CCOc1ccc(Cl)cc1[C@H](C)NC(=O)N(C)S(=O)(=O)c1ccc(Cl)cc1 1857749802 ALBZMGWKEGYNKI-LBPRGKRZSA-N 431.341 4.483 0 1 IIAF C1=CCOc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)COC1 1857758067 WLSNEPFUAQBBFD-UHFFFAOYSA-N 448.523 4.420 0 1 IIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCC(C)C)CCC[C@@H]3[C@@H]2[C@H]1C 2356306411 MCABARJUVJPHBZ-IEGBIBBISA-N 431.573 4.266 0 1 IIAF CCN(CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12)c1ccccc1 8596461 DKKTYZKXQDWMBL-UHFFFAOYSA-N 444.000 4.317 0 1 IIAF Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCCN(C)C)sc2c1 13534085 CJAFZSNVOZKRNH-UHFFFAOYSA-N 431.949 4.194 0 1 IIAF O[C@@H]1CCCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927551 FEVPYBAQJXRXBI-WIOPSUGQSA-N 444.566 4.240 0 1 IIAF CSCC[C@H](NC(=O)c1ccc(CNCc2ccco2)cc1-c1ccccc1)C(=O)O 26011597 XVGJOWOIPGNNTR-QFIPXVFZSA-N 438.549 4.173 0 1 IIAF COc1ccc([C@@H]2Sc3cccc(Cl)c3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27736147 CSLXDFVDKIVIGJ-SFTDATJTSA-N 448.972 4.022 0 1 IIAF CCN(CC)C(=O)[C@H]1CCCN(CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)C1 45301012 AOOVQLHGLQHWGN-QHCPKHFHSA-N 436.600 4.438 0 1 IIAF CCOC(=O)CN1C(=O)[C@@]2(O[C@H](COc3ccccc3)CC3=C2CCC3)c2ccccc21 66167161 VSOACGVRXVQDJK-FNZWTVRRSA-N 433.504 4.140 0 1 IIAF O=C1CCc2ccc(OCCCCN3CCN(c4ccc(F)c5ccccc45)CC3)nc2N1 71318733 SNRFPPXPEBWCDV-UHFFFAOYSA-N 448.542 4.240 0 1 IIAF COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@H](c1cccs1)N2 84709384 TYKUSRXORCGEFX-HXUWFJFHSA-N 425.485 4.022 0 1 IIAF O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1 95894047 DDRRTYUMCKMLHF-ZLNRFVROSA-N 446.482 4.239 0 1 IIAF CCC(C)(C)NC(=O)c1coc([C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 100757481 SKCVVIVPLRIUJX-UTYWTXRGSA-N 440.540 4.114 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)C[C@H]1C[C@@H]2CC[C@@H]1C2 101697165 WVXQIFHZFBESRP-BRWVUGGUSA-N 444.553 4.269 0 1 IIAF COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2N)cc1OCC(=O)Nc1cccc(F)c1 169337157 HCILRAQIWIRNCI-DHZHZOJOSA-N 449.482 4.394 0 1 IIAF NC1=N[C@@H](CCc2ccc(N[C@H](c3ccc(Br)cn3)C(F)(F)F)cc2)CO1 169701197 USLDDLRGBQMASQ-GOEBONIOSA-N 443.267 4.206 0 1 IIAF COc1ccc(S(=O)(=O)c2cnc3cc(F)ccc3c2N2CCC(C)CC2)cc1OC 201539510 SLVVFYTURBXINT-UHFFFAOYSA-N 444.528 4.460 0 1 IIAF COc1cc(F)c(-c2cc(C(N)=O)nc3cc(CCc4cnc(C)nc4)ccc23)c(F)c1 221613559 HPFOQVUPDHNGAR-UHFFFAOYSA-N 434.446 4.171 0 1 IIAF COc1ccc2cc1-c1cc(ccc1OC)[C@H]1C[C@@H](O)C[C@@H]3CCC[C@@H](C[C@H](O)CC2)N31 238735572 VGYYIDCLTXFNGW-CZLVRFMKSA-N 437.580 4.487 0 1 IIAF COc1cc2ncn(Cc3ccc(OC)c(OCc4ccccc4)c3)c(=O)c2cc1OC 299821246 BYYWIPAOFGQUJA-UHFFFAOYSA-N 432.476 4.050 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299883696 RUOUPOVYMKKCQO-TYCQWZJGSA-N 437.943 4.230 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4cc5[nH]ncc5cc4[nH]3)cc2cc1Br 587001327 XPDFTCBSVIIYMM-UHFFFAOYSA-N 425.242 4.374 0 1 IIAF Clc1nccnc1N1CCC(c2nc3c(Cl)c(Br)cnc3[nH]2)CC1 587084518 BSGYUOUSGYUHAX-UHFFFAOYSA-N 428.121 4.201 0 1 IIAF NS(=O)(=O)c1ccc2nc([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c2c1 587158688 JYODKTKUYMXVJY-LJQANCHMSA-N 431.876 4.171 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)nc2c1 587233257 KYKVVIBFSPQCPI-WCQYABFASA-N 438.322 4.273 0 1 IIAF C[C@]1(CC(=O)Nc2ccc3c(c2)OCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330885 CEWAODWLOSSZSR-UKILVPOCSA-N 449.434 4.406 0 1 IIAF CCCc1c(O)ccc2c1OC1(CCN([C@@H](C(=O)O)c3ccc(F)cc3)CC1)CC2=O 587466883 NVIXSGPYHWPANG-OAQYLSRUSA-N 427.472 4.110 0 1 IIAF COc1cccc(CN2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)c1 587583483 SITFHICJJIZQMZ-HSZRJFAPSA-N 431.488 4.397 0 1 IIAF COc1cc(Br)cnc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587686826 SYQWJDWMZHPLNY-ANRSDYALSA-N 430.115 4.378 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(NC(=O)CCC(=O)O)c2)N1 587741398 HBFOCLMVIOKXPD-GTJPDFRWSA-N 449.320 4.189 0 1 IIAF CCOC(=O)C[C@]1(c2n[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793686 KFYNDOMRZJZUPE-QKVFXAPYSA-N 446.320 4.196 0 1 IIAF CCOC(=O)C[C@@]1(c2ccccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587811367 ZLYRKBRRTJBCBK-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF CC(=O)c1ccc2c(c1)[C@](C)(c1csc(C)n1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637896 YQFWNBPKWAVULR-HTAPYJJXSA-N 430.526 4.164 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2c(F)cc(F)cc2Br)N1 962958873 CYTXZQWPSCDZCA-XHDPSFHLSA-N 438.602 4.347 0 1 IIAF CS(=O)(=O)c1ccc([C@@H]2CC(c3ccncc3)=NN2C(=O)Nc2ccc(F)cc2)cc1 1772647017 OOFQEIIIUMVFAD-NRFANRHFSA-N 438.484 4.007 0 1 IIAF CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccc(C)cc3)cc(=O)c2c1 1857764739 ORSNNXRGLXTNEX-UKTHLTGXSA-N 448.519 4.252 0 1 IIAF CN(C)C(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccccc4N(C)C)cn23)c1 61905337 ZSIGEKMZWWHZKH-UHFFFAOYSA-N 427.508 4.004 0 3 IIAF COc1ccc([C@H](C(=O)NC(C)(C)C)n2c(=O)c(-c3ccco3)nc3ccccc32)cc1 95566462 HOIGTZQLSILTKW-JOCHJYFZSA-N 431.492 4.169 0 3 IIAF CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 760173 FDGWNGQXQRILBU-GMAHTHKFSA-N 436.552 4.246 0 1 IIAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN(CC)CC)cc1 4054812 ALJKBYOTNDADOA-JTHBVZDNSA-N 443.975 4.289 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCCOc1ccccc1 4153935 ZQVBZLCATSQHCV-JTHBVZDNSA-N 436.533 4.434 0 1 IIAF CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)Nc1cccc(Cl)c1 28702118 WKOOTMYMMNPLOJ-GOSISDBHSA-N 428.876 4.091 0 1 IIAF CN([C@@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 40917341 AWFCEGJWYUTIKA-NRFANRHFSA-N 429.925 4.323 0 1 IIAF COc1cccc2c1O[C@H](c1ccc(OCCCN3CCCCC3)cc1)[C@H](C)S2(=O)=O 43017671 DVRYVDLSLSFVCU-MBSDFSHPSA-N 445.581 4.246 0 1 IIAF CCCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 62241835 ZKKDTKNDAYWGBN-UHFFFAOYSA-N 426.742 4.480 0 1 IIAF CCCc1nc2c(NCc3cccs3)ncnc2n1CCCCOC(=O)C(F)(F)F 82179129 ZNLMGROJOHJXRM-UHFFFAOYSA-N 441.479 4.338 0 1 IIAF CC(=O)NCCn1c(CC(C)C)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189293 YXTSHYLXVZHNND-UHFFFAOYSA-N 449.386 4.122 0 1 IIAF C[C@@H](Nc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O)C(=O)O 114712728 LESHQNZLFHMCMG-QGZVFWFLSA-N 426.561 4.031 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC4CCNCC4)cc3)oc2c1 139568571 MEWNVQOCFRNJFO-QGZVFWFLSA-N 432.524 4.123 0 1 IIAF CC(C)CC(CC(=O)OC[C@]1(CO)C/C(=C\c2ccc(C(=O)O)cc2)C(=O)O1)CC(C)C 169345971 ICQTXGMAAVVDDT-PTWKRUOASA-N 446.540 4.088 0 1 IIAF CSc1ccc(/C=C/C(=O)O[C@H]2C[C@H]3C(=C2C)[C@H]2OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)O)cc1 169350249 JEJAAVMRDDPJPJ-AHQQPPSWSA-N 442.577 4.392 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ncc(OC[C@@H]4CC4(F)F)cc3F)C2)cc1 169709197 RKTHYYNIXCRKGW-FNHZYXHNSA-N 449.473 4.110 0 1 IIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc5ccccc5cc4[nH]3)cccc12 586942654 YPBIPYUCORPAQV-UHFFFAOYSA-N 430.533 4.414 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cncc(Cl)c3[nH]2)CC1 586954703 NNSKZYNULPDZQM-UHFFFAOYSA-N 426.929 4.333 0 1 IIAF COc1cncc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c12 587008901 ZYZXAQRAFYMCBR-UHFFFAOYSA-N 427.258 4.165 0 1 IIAF CC1=C(c2ccc3nc(-c4ccccc4C(=O)c4ccc(F)cc4)[nH]c3c2)NNC(=O)C1 587163641 QEXNTWNZQIYPRI-UHFFFAOYSA-N 426.451 4.356 0 1 IIAF O=C(c1ccccc1)c1ccc2nc(-c3cncc(I)c3)[nH]c2c1 587184022 AMFDOXPUYPAKDH-UHFFFAOYSA-N 425.229 4.461 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(CCC(=O)O)=COc2ccc(Br)cc21 587371123 IDEGTNZDBUUNGM-NRFANRHFSA-N 444.281 4.342 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(OC(F)(F)F)ccc12 587553088 DRFUZQMLUMOHQM-UTKZUKDTSA-N 443.333 4.100 0 1 IIAF Cn1cc(C(=O)Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)cn1 587582584 QATKHOMJDKVDHY-QPPBQGQZSA-N 442.427 4.048 0 1 IIAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1c(F)cccc1F 587622708 RUGVKRQSVWFYJU-UHFFFAOYSA-N 434.196 4.103 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)Nc2cccnc2Cl)N1 587704213 ISFBTWQAPWXREZ-XTZNXHDOSA-N 426.717 4.415 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(C(=O)c3ccc(F)cc3)CC2)N1 587737800 ZZLCNSKJAVLRST-CYBMUJFWSA-N 435.312 4.393 0 1 IIAF CCN1C(=O)[C@H]([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)C(=O)c2ccccc21 587770034 PBZXSHPTRBHAMS-QUVROXSUSA-N 445.332 4.203 0 1 IIAF COCC[C@@H]1Sc2nnc(-c3cc(-c4ccccc4)[nH]n3)n2N=C1c1ccc(OC)cc1 653830225 PVUJVPZHECDFFI-FQEVSTJZSA-N 446.536 4.107 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(C=C(c3ccncc3)Oc3ccccc32)N1 962979515 SQNMEMBSLVZKNV-UZUQRXQVSA-N 440.833 4.289 0 1 IIAF Cn1c([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)nc2ccc(Cl)cc21 963133826 CPAQZSMIESIOSB-GJZGRUSLSA-N 448.932 4.019 0 1 IIAF O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=N[C@@H]1CCC(=O)N1CCCCC1 1857769190 SWWRSEARWUEREQ-HXUWFJFHSA-N 427.907 4.430 0 1 IIAF CC[C@H](C)C(=O)OCC1=C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@](C)(CC(=O)O)O2 2356665694 CJYAEQQZLNLEII-XCEUDEEASA-N 436.589 4.492 0 1 IIAF CCC(CC)c1cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC2CCOCC2)nc(-c2ccncc2)n1 2356809886 ATXVKZRMGAMXNZ-QPTUXGOLSA-N 449.643 4.389 0 1 IIAF CC1CCN(C(=O)c2cncc(CS(=O)(=O)c3c(Cl)cccc3Cl)c2)CC1 29050221 YCPLVBXZQTYYIK-UHFFFAOYSA-N 427.353 4.234 0 1 IIAF Cc1ccc(S(=O)(=O)N(C[C@@H](O)COc2ccccc2)c2ccccc2Cl)cc1 31908933 SLIQEEZJFALXJB-GOSISDBHSA-N 431.941 4.284 0 1 IIAF CN(C)C(=N)c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1 38399632 IHQRPLHGBMKDCU-UHFFFAOYSA-N 439.878 4.266 0 1 IIAF Cc1ccc([C@@H]2[C@@H](C)C(=O)[C@H](C)[C@H](c3ccc(C)cc3)N2C(=O)CN2CCN(C)CC2)cc1 40407107 NDOADIZTFOOQTN-VLHNATBGSA-N 447.623 4.017 0 1 IIAF O=C1CCc2ccc(OCCCCN3CCN(c4cc(F)cc5ccccc45)CC3)nc2N1 71297074 YOBZEYPRYAJSBZ-UHFFFAOYSA-N 448.542 4.240 0 1 IIAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCC3CCCCC3)c2cc1OC 82125418 BBIKLQYNIUMTKA-UHFFFAOYSA-N 428.577 4.238 0 1 IIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCC2)[C@H](CO)N3C)cc1 95600871 MWCSMAXBGVLEAN-TUSQITKMSA-N 435.568 4.188 0 1 IIAF COc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3cccc(OC)c3)cc2)cc1 100101838 IZFWYBJNWWGJEB-QEIWAGNOSA-N 429.520 4.343 0 1 IIAF Oc1ccc2c3c1O[C@H]1C(c4c[nH]c5ccccc45)=CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 100651297 KNLMNSUTXWVHPN-QWMXJGQVSA-N 440.543 4.131 0 1 IIAF NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)Cc2ccccc2)cc1 113154673 JSXVWUGTNODSIF-XMMPIXPASA-N 425.488 4.064 0 1 IIAF O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(C(F)(F)F)nc2)n1 145278053 KUFCXMWGEPFRNK-MRXNPFEDSA-N 432.402 4.283 0 1 IIAF CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H]2OC[C@@]2(CCCCc2ccccc2)C[C@H]3[C@@H]1C5 169289978 XGNOSTNMNVXBPR-ZCERBCONSA-N 431.576 4.469 0 1 IIAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ccc(I)cc2[nH]1 586918731 ZYFOBEPDAZECPB-AUUYWEPGSA-N 432.261 4.384 0 1 IIAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2c(Br)cnc(Cl)c2[nH]1 586972327 HNOLMUPMGVYDRM-CYBMUJFWSA-N 439.766 4.484 0 1 IIAF Cc1csc([C@](O)(Cc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)C(F)(F)F)n1 587095273 ZUNFHXGZGDXSMP-LJQANCHMSA-N 433.459 4.152 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(F)cc(F)c4O)[nH]c3c2)cc1 587134993 ZHUKOZFMGKCDQQ-UHFFFAOYSA-N 431.420 4.023 0 1 IIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(C(=N)N)cc3[nH]2)c1C 587166147 UEQDTQQGTSGCSK-UHFFFAOYSA-N 433.487 4.182 0 1 IIAF CCn1ncc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C 587344687 XSFSTOWYYKGYFB-ZRZKYUINSA-N 435.499 4.386 0 1 IIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)cn1 587547211 PYGAKTRNIBGMNC-YLJYHZDGSA-N 428.238 4.261 0 1 IIAF Nc1ncccc1[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569626 ITQMNLUEVPPHHO-BWKNWUBXSA-N 428.419 4.414 0 1 IIAF CC(C)(C)OC(=O)N1CCC([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587583220 QZTPTLXFYODAAB-SIKLNZKXSA-N 425.481 4.370 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC(=O)N2CCCC2)cc1 587596677 SLEXMSDVOCPRSG-OZXSUGGESA-N 445.471 4.096 0 1 IIAF Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610585 CVVVKPKMIBVUCN-XUZZJYLKSA-N 436.485 4.125 0 1 IIAF CCn1cc(-c2cc(C(F)(F)F)nc(-n3ncc4ccc(Cl)cc4c3=O)n2)c(C)n1 587651453 JOUYZYHMSIFYFT-UHFFFAOYSA-N 434.809 4.040 0 1 IIAF Cc1ccc2c(c1)[C@@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(C(=O)O)=CN2C 587770633 DKTRSTZMNLOZLX-LAJNKCICSA-N 431.305 4.093 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2nc3ccc(Br)cc3o2)N1 962952619 IFQDTEOTBYKCQE-XHDPSFHLSA-N 443.631 4.210 0 1 IIAF CC1=C([C@@H](C)C(=O)NCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 1857750711 KGROSYIMVACOQC-OAJAYLTCSA-N 440.584 4.205 0 1 IIAF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356481161 GBASRNPKZKITEM-DCTDVNODSA-N 434.661 4.301 0 1 IIAF CC(C)(C)CC(=O)N1CC[C@](C)(O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 2356705860 GDXNPTMSFPMMBF-FBLLAGFSSA-N 426.532 4.085 0 1 IIAF CN1CCC[C@@H]1CCNC(=O)c1c(-c2ccc3c(c2)OCO3)noc1-c1ccsc1 61969108 MRBYBCZJJHAZEP-MRXNPFEDSA-N 425.510 4.013 0 3 IIAF Cc1cccc(C)c1-n1nnnc1[C@@]1(C)CCC(=O)N1Cc1cccc(C(F)(F)F)c1 95599958 KPSMJOADVVGYJS-OAQYLSRUSA-N 429.446 4.336 0 3 IIAF CC(C)=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C=C(C)C 14827018 QMDNUCYGVSWWRO-DHIUTWEWSA-N 426.465 4.393 0 1 IIAF endogenous,in-man CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]1c1cccs1 20115981 AKKUTACNMKFBPT-ZEQRLZLVSA-N 445.588 4.003 0 1 IIAF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C 40951797 IXGONUKVIBKTRH-LKBHTPOXSA-N 432.645 4.365 0 1 IIAF C[C@@H]1CN(CC[C@H](O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2 49114015 CUMQLDOZEJSPSW-QRWLVFNGSA-N 428.529 4.403 0 1 IIAF C=CS(=O)(=O)Nc1cccc([C@H](c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1 102199251 OJOGFYKVHCUTBI-HXUWFJFHSA-N 429.538 4.432 0 1 IIAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCNc3ncc4ccccc4n3)c2)c1 201547869 IIIBIUDECYCVRM-UHFFFAOYSA-N 439.479 4.154 0 1 IIAF COc1cc(-c2c([C@@H]3O[C@@H](OC)[C@@H](C)[C@@H]3C)cc3c(c2OC)OCO3)cc(OC)c1O 206403749 UIFKQBMCFNBHAW-ZDFYFGESSA-N 432.469 4.130 0 1 IIAF CC(C)C[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1cccnc1 207739434 XARTZWCZXFNEGB-LJQANCHMSA-N 430.499 4.238 0 1 IIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccccc3)c[n+]([O-])c2)CC1 299862048 JBVVZJAPIKQYBO-WHSBFGAESA-N 429.564 4.152 0 1 IIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cccc(Br)c2[nH]1 586954104 WAUKGWCXEWVAGM-UHFFFAOYSA-N 435.328 4.250 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(Cl)nc3[nH]2)C[C@H](C)O1 586969655 YRGOFIDMKNTIAW-STQMWFEESA-N 440.960 4.460 0 1 IIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2c(Cl)ccnc2[nH]1 586978622 ZDPGLMNHOXZLHV-JTQLQIEISA-N 446.530 4.084 0 1 IIAF CC(C)(C)OC(=O)NCc1nc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cs1 587013812 BMUBXHUQMMDNOE-UHFFFAOYSA-N 434.831 4.125 0 1 IIAF COC(=O)c1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1OC 587153716 AGCWMCFBTRETLO-UHFFFAOYSA-N 449.438 4.182 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(C(=O)c3cccnc3-c3ncccc32)[C@@H]1c1ccc(F)cc1 587345734 KIHKXVRNFBBPLU-RLWLMLJZSA-N 438.414 4.439 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1ccc(O)c(CSC4=NCCS4)c1)[C@@H](C2)C3=O 587454593 ZALJGUWMBWEPRH-KSFYIVLOSA-N 427.547 4.400 0 1 IIAF CCn1cc(Br)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587683554 NVPWEZMBWSUMFW-JDNHERCYSA-N 431.147 4.365 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCCN2CCCC2=O)N1 587766981 PTLNKWQYVYFNPH-PEBXRYMYSA-N 447.348 4.213 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(/C=C/C(=O)O)=COc1ccccc12 587842983 RIEZQDBDNCQOSR-HAYNABCGSA-N 430.273 4.283 0 1 IIAF Cn1nc(C(=O)N2CCC(Oc3ccc(CN4CCCC4)cc3)CC2)cc1-c1ccccc1 653735515 ZNNZYPQZGRGCGI-UHFFFAOYSA-N 444.579 4.367 0 1 IIAF Cn1c(=O)c(-c2ccc(Cl)cc2)cc2cnc(N3CCN(c4ccc(F)cc4)CC3)nc21 653849264 DZJJOIXAGGPHGY-UHFFFAOYSA-N 449.917 4.115 0 1 IIAF CCCCCOc1ccc([C@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962923723 RVHPEGWCERHLNU-OFVILXPXSA-N 443.515 4.492 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc3cnccc3n2)c2ccsc2CCN1Cc1cccnc1 962999910 ZXRIQRMUUKEWIR-VWLOTQADSA-N 444.560 4.341 0 1 IIAF Cc1ccc(C)c([C@]2(CCCCCC(=O)O)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963507856 KBVCQRTZTWCUSC-CPJSRVTESA-N 425.525 4.195 0 1 IIAF CCO[C@@H]1O[C@H]2c3c(ccc4c(O)c(C(=O)O)cc(OC)c34)O[C@@]3(C)CC[C@H]([C@@H]23)[C@H]1C 1772583220 VVZSUOFFWZPSLS-SGMAJDQTSA-N 428.481 4.500 0 1 IIAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCCc1ccccc1OC 1857611799 HOLKABSYTTTXSB-ZHACJKMWSA-N 426.900 4.379 0 1 IIAF Cc1cc(C)nc(NC(=S)N2C[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@@H]3C2)c1 1857638643 DTLWBYKRCQNEGP-QZTJIDSGSA-N 434.531 4.478 0 1 IIAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@H]2[C@@H]1O 2356310662 BJTTWKROHZIMGX-BPOIHRNPSA-N 444.591 4.006 0 1 IIAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1C)C(=O)N(CC)CC 101908668 SMKCUYJCUQSXOD-MRXNPFEDSA-N 447.008 4.359 0 3 IIAF aggregator O=C(Nc1ccc2c(c1)OCCO2)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12 2500419 RQPWWKYWVFMDFG-UHFFFAOYSA-N 433.851 4.063 0 1 IIAF CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1Cl 26657905 JYXBWLGZJRRBHX-INIZCTEOSA-N 449.743 4.152 0 1 IIAF N=C(N)c1ccc2scc([C@@H](Cc3ccccc3)C(=O)N[C@@H]3CCCC[C@H]3C(=O)O)c2c1 28347274 QSCIZBQDANXSKY-YFVAEKQCSA-N 449.576 4.271 0 1 IIAF O[C@@H](CNCCOc1ccc(-c2coc(COCc3ccccc3)n2)cc1)c1cccnc1 28959228 CUDRJWAWTWOKFG-VWLOTQADSA-N 445.519 4.155 0 1 IIAF c1ccc2c(c1)CCCc1c-2n(CCc2nnnn2CCN2CCCC2)c2ccccc12 40939203 UFKPXYMWITYSIV-UHFFFAOYSA-N 426.568 4.122 0 1 IIAF CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C[C@@H]2CCOC2)CC3)cc1 49013947 VXQFXXSVHLFFQD-NRFANRHFSA-N 442.625 4.267 0 1 IIAF O=C(NCCCCNC(=O)N(O)c1ccc(Cl)cc1)N(O)c1ccc(Cl)cc1 68586830 FXMBXSQKOLGMFF-UHFFFAOYSA-N 427.288 4.284 0 1 IIAF biogenic Cc1nc2cc(F)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2cc(Cl)ccc2s1 103246301 HZAQNODHGISLAK-UHFFFAOYSA-N 447.904 4.062 0 1 IIAF COc1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1OC 113388740 VMFODMXFJCDEFG-UHFFFAOYSA-N 441.495 4.119 0 1 IIAF Cc1cnc(-c2cc(N3CCn4cc(C(=O)OCC5CC5)nc4C3)ncc2Cl)c(C)c1 169342756 CDKXZKQXPFEOGX-UHFFFAOYSA-N 437.931 4.197 0 1 IIAF CCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 169709577 FHXCEJFEOBESMT-YRISNDGFSA-N 445.510 4.361 0 1 IIAF CCC(C)(C)NC(=O)c1coc([C@@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@H]3CC[C@H]2O3)n1 253691619 SKCVVIVPLRIUJX-JWUVWSEFSA-N 440.540 4.114 0 1 IIAF O=C(COc1ccncc1)N1CCCC[C@@H]1c1nnc(-c2cccc(C(F)(F)F)c2)[nH]1 299858115 QOTMOAFGHITVEW-QGZVFWFLSA-N 431.418 4.018 0 1 IIAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1 586930648 NYWAYEIVYMVBCS-UHFFFAOYSA-N 448.417 4.310 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@]2(CC1=O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350145 YZPVNAXHCLUYMS-RDPSFJRHSA-N 441.455 4.187 0 1 IIAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587351220 ZLCRRBLRBLRZDO-AMZDPNTKSA-N 447.462 4.225 0 1 IIAF CC(C)(C)OC(=O)[C@]1(C2=COCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355965 HRXKJRSBJJPIPP-HYBUGGRVSA-N 426.440 4.275 0 1 IIAF O=C(O)CC[C@@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554747 FFAKVYLEOALPEU-OFNKIYASSA-N 426.371 4.392 0 1 IIAF CC(=O)Nc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587744176 QYJDTOMOELAUGX-LAJNKCICSA-N 449.320 4.189 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)N(C(=O)OC(C)(C)C)C2(C)C)N1 587759858 HRVFSQSLAIUNDP-BIBXISHDSA-N 441.341 4.264 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2cccc(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587803759 BXHHSZLWVYVOAN-ZSEKCTLFSA-N 434.305 4.072 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nn(C)c(C)c1Br 587861895 XRQXUYXOWKDOKX-UHFFFAOYSA-N 443.223 4.070 0 1 IIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(N1)C(=O)Nc1ccc3ccccc3c12 963180539 NHUWDMHDHMAZMQ-LAUBAEHRSA-N 446.812 4.307 0 1 IIAF Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Cl)c(Cl)c3)C(C(=O)O)=C[C@H]2C)cc1 1857562989 WWNOWIAOKJIUCZ-XIKOKIGWSA-N 426.321 4.447 0 1 IIAF CCCCOc1nc(N)c2nc(SCC(=O)OC(C)(C)C)n(Cc3ccccc3)c2n1 1857621765 XINUHWUOKMRTNJ-UHFFFAOYSA-N 443.573 4.070 0 1 IIAF CC(C)C[C@H](O)C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356746000 LURCZQZSQSJVFE-OFELZGNZSA-N 436.677 4.381 0 1 IIAF O=C(c1cc(COc2ccc(F)c(F)c2)on1)N1CCN(C/C=C/c2ccccc2)CC1 19838782 WADJQFCICMUBGD-QPJJXVBHSA-N 439.462 4.003 0 3 IIAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)NCc2cccc(Cl)c2)O3)cc1 61896605 ABAGOVRJSHUYEY-DEOSSOPVSA-N 435.911 4.370 0 3 IIAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2NC(=O)[C@@H](N)Cc1ccccc1 263591533 LOTHOCCVRCZXAI-JICFSPAXSA-N 436.640 4.365 0 3 IIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1c[nH]c2ccccc12 9560829 UCTGPHMJWBLIJD-RPWUZVMVSA-N 440.503 4.129 0 1 IIAF CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1 28355397 CVIJZEVETKAYCF-UHFFFAOYSA-N 439.512 4.101 0 1 IIAF CC[C@H](CO)N(Cc1cc2c(cc1Cl)OCO2)Cc1cc2c(cc1Cl)OCO2 73223769 RFUYWORZQHSPKK-CQSZACIVSA-N 426.296 4.224 0 1 IIAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=O)NC)CC1(CCCCC1)O2 82180362 BEGKPLIAEDPDJE-NRFANRHFSA-N 445.604 4.421 0 1 IIAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NC3CCCCCC3)ncnc21 82189045 VZMWPYIPTOBETL-UHFFFAOYSA-N 426.952 4.418 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCC2)[C@@H](CO)N3C)c1 95877893 ASVWVSKFDJLEOA-GPUOULLFSA-N 435.568 4.188 0 1 IIAF Cc1nc2c3ccccc3nc-2c(O)n1CCN1CCN(c2ccc(C(C)C)cc2)CC1 100859411 SKNPJRMJANYTMK-UHFFFAOYSA-N 429.568 4.496 0 1 IIAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1 117687906 WJACAVVBTBQPNZ-HNNXBMFYSA-N 446.534 4.170 0 1 IIAF CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(C(=O)c1ccc(C(F)(F)F)nc1)C1CC1 139055665 XJHIMNFZKGZZRJ-MRXNPFEDSA-N 425.476 4.423 0 1 IIAF Cn1cc(-c2cc(OCCCCCO)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144838893 ZYMDWMCWOLHZIL-QFIPXVFZSA-N 432.442 4.407 0 1 IIAF CC(C)c1nc2c(c(Nc3ccncn3)n1)CCN(c1ncccc1C(F)(F)F)CC2 168748134 HGMDWMYRICKNCH-UHFFFAOYSA-N 429.450 4.153 0 1 IIAF CCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(Cl)cc1F 198921204 FIZNWUPYPQNYNU-UHFFFAOYSA-N 439.921 4.119 0 1 IIAF CC(C)(CCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1)CC(=O)O 218168202 AHQNSDADPQIERN-UHFFFAOYSA-N 437.515 4.390 0 1 IIAF O=C(c1cccs1)N1C[C@H](O)[C@H](n2cc(C3CC3)nn2)C[C@H]1c1ccc(Cl)cc1 254045133 DTUWFWFHFNQHKM-OTWHNJEPSA-N 428.945 4.060 0 1 IIAF O=C(OCCCF)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1cccc(/C=C\I)c1)N2 261088244 CYHDCZGFQGQXJH-CGWYWUDKSA-N 443.300 4.219 0 1 IIAF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(N5CCN(C)CC5)cc4[nH]3)ccc12 586918570 OKZYNNJSTPEMKS-UHFFFAOYSA-N 446.551 4.343 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586935703 GCZLHOOBOXGNKQ-CQSZACIVSA-N 435.830 4.448 0 1 IIAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC[C@H](N1C(=O)c2ccccc2C1=O)C3 586988218 NELSUHYAQQUGPU-AWEZNQCLSA-N 446.462 4.305 0 1 IIAF CCN1C(=O)[C@@H](c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)C(=O)c2ccccc21 586988688 WGOLTDDDPZGLNG-QHCPKHFHSA-N 434.451 4.485 0 1 IIAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cnc(C(F)(F)F)cc2[nH]1 586999916 KJUJNORJJWLPMI-UHFFFAOYSA-N 426.148 4.218 0 1 IIAF COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)c1 587415275 ZCIYEJDUVMZXBZ-OAQYLSRUSA-N 435.432 4.117 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc4c(ccn4S(=O)(=O)c4ccccc4)c1)[C@@H](C2)C3=O 587451369 XKEXTMDQRCNGET-NBGIEHNGSA-N 445.496 4.376 0 1 IIAF Cn1nccc1C[C@@H](CNC(=O)OC(C)(C)C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587516221 AKVQTBXQQLPEBT-HTAPYJJXSA-N 439.556 4.016 0 1 IIAF O=C(O)CC[C@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550466 BDMZJILRCKMOKE-DENIHFKCSA-N 425.824 4.163 0 1 IIAF CCC[C@]1(/C(=C/N(C)C)C(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587754119 JDEYQMQSOPVVKC-CCTYPNJASA-N 427.358 4.126 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2c1 587789130 CDGMSQKMUMHXDL-NIVTXAMTSA-N 433.277 4.400 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587840097 JJUOGSUIJVTOON-TYHFBIBGSA-N 446.382 4.032 0 1 IIAF COc1ccc([C@@]2(CC3OCCO3)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962708714 KSRLDJMCOZPNJE-UUOWRZLLSA-N 429.557 4.205 0 1 IIAF Cn1cncc1[C@]1(c2ccc3c(c2)OCCO3)c2ccsc2CCN1Cc1ccco1 962708980 QFEFAEZETMUZRB-DEOSSOPVSA-N 433.533 4.196 0 1 IIAF CCOC(=O)C[C@@]1(c2cccs2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963196204 SFFBGSMQAOZWDD-XIKOKIGWSA-N 447.862 4.216 0 1 IIAF CC(C)=CC[C@@H]1C(=O)c2c(O)cc3c(c2O[C@H]1c1ccc(O)cc1O)C=C[C@](C)(CO)O3 1857597075 QGJYJHJRSGFXRO-WSNNEZGNSA-N 438.476 4.249 0 1 IIAF O=C(NCCO)c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1 1857641904 QEDGXFXVXRXPRR-UHFFFAOYSA-N 438.409 4.100 0 1 IIAF COc1cc(-c2cncc(-c3ccc(CN4CCN(C)CC4)cc3)c2C)cc(OC)c1OC 1911575229 KYFFOTIQIINKTF-UHFFFAOYSA-N 447.579 4.497 0 1 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)NCCc2ccccc2F)cc1 4078027 AEUGEJXZSUQTOH-FYYLOGMGSA-N 437.540 4.404 0 1 IIAF Cc1c(C(=O)NCCCCCO)cnn1-c1nc(-c2cccc(C(F)(F)F)c2)cs1 13602510 FUUBAKHLJAEZEN-UHFFFAOYSA-N 438.475 4.215 0 1 IIAF COc1ccc(O)c(Cc2c(O)c3c(c(OC)c2OC)O[C@H](c2ccccc2)CC3=O)c1 14584870 JPVGMUKLJFGCKP-FQEVSTJZSA-N 436.460 4.421 0 1 IIAF biogenic O=C(NCCCN1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-n2ccnc2)c1 29399017 OHIYEDUJYUSSGN-NRFANRHFSA-N 435.547 4.478 0 1 IIAF COc1cc(/C=C2\CCCN3C[C@@H](COc4ccccc4)ON=C23)ccc1-n1cnc(C)c1 95580332 GFRAZNIPEBVVEG-RQLGBQGVSA-N 444.535 4.460 0 1 IIAF O=C(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873896 AREGPFIQHJFWAX-YCVJPRETSA-N 440.587 4.347 0 1 IIAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1 95874729 MNVKTPNSCZKPGU-VJGNERBWSA-N 441.575 4.122 0 1 IIAF CCC(C)(C)NC(=O)c1coc([C@H]2[C@@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 100757486 SKCVVIVPLRIUJX-WCCBULMPSA-N 440.540 4.114 0 1 IIAF c1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCC[C@H]4CCCC[C@H]43)n2)cc1 195254635 JPUJEMRMDSFUPX-TZIWHRDSSA-N 432.576 4.020 0 1 IIAF Cc1noc(-c2ccccc2C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cnc4ccccc4n2)C3)n1 226058551 DRDNEKAKVJNCSR-HOIFWPIMSA-N 441.491 4.060 0 1 IIAF CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3[C@@H]4O[C@@H](CC(C)=CC[C@@H](OC(C)=O)[C@]4(C)OC[C@@H]2C)[C@@H]31 255214358 GYTDPYQYARBTNQ-OKJGDYTQSA-N 448.600 4.451 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 586937932 SFPCMJRDFIZFAU-HNNXBMFYSA-N 429.489 4.354 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1 587040289 GVQNWPVOWQNUPN-CVEARBPZSA-N 432.343 4.058 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4n[nH]c5c(F)cccc45)nc3c2)cc1 587177502 KDDQZCRJLLYGET-UHFFFAOYSA-N 437.456 4.055 0 1 IIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587508321 AOANXDHCTQHTQI-AREMUKBSSA-N 448.519 4.236 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2ccc(F)c(Cl)c2)nn1 587556488 JSWYKMNSQNWBAO-KNQAVFIVSA-N 437.814 4.468 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccnc(Cl)c3)c(=O)c3ccccc23)c(O)c1 587666636 ZTJMPMWWVPUOML-UHFFFAOYSA-N 448.910 4.352 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587722704 SOEAKYCSZLMLPS-OVWNDWIMSA-N 444.295 4.381 0 1 IIAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cccc(F)c21 587737139 CUPCLLNWVSEFPR-FIKIJFGZSA-N 449.295 4.314 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3(CCNCC3)Oc3ccccc32)N1 587797904 SPVAPPROOLRXMK-PEBXRYMYSA-N 431.349 4.271 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587839493 HIWXXZGQGAGIDT-HXPMCKFVSA-N 441.366 4.148 0 1 IIAF Nn1c(S)nnc1COc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2Cl)C1 653695792 JESCETMTJNKQLT-MRXNPFEDSA-N 436.324 4.032 0 1 IIAF COc1cc2c(cc1OC)[C@]1(C[C@@H]3CCO[C@@H]31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682279 WCRHTMIQGZUETA-YROCYRMSSA-N 447.453 4.425 0 1 IIAF O=C1C[C@H](c2ccco2)C[C@]2(C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963187280 CJEQDZQOHHGOFY-WQFAYQGZSA-N 427.806 4.283 0 1 IIAF CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1CNc1cc(F)ccc1OC(F)(F)F 1857547550 DLZNSHQOYKQFMB-PBHICJAKSA-N 432.439 4.223 0 1 IIAF O=C(c1ccc2c[nH]nc2c1)N1CCC2(CC1)CC(=O)N(c1ccc(C(F)(F)F)cc1)C2 1857651366 PGVYQZXESBBDPZ-UHFFFAOYSA-N 442.441 4.241 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(NC(=O)c3cccc(C(=O)O)c3)cc2)c1C(F)(F)F 1857747906 SEXQBCDEABBMFP-UHFFFAOYSA-N 447.369 4.018 0 1 IIAF O=C1c2ccccc2CN1[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1 1911570542 FHSPJECJBAUWJZ-QAQDUYKDSA-N 442.910 4.280 0 1 IIAF CC(C)=CCc1cccc2c1NC(=O)[C@@]21C[C@@]23CN4[C@H](C)CCC[C@@]4(C[C@@H]2C1(C)C)C(=O)N3 2356719095 OFVLVORZFFTHHV-HIXCRORBSA-N 447.623 4.317 0 1 IIAF CC[C@H](C)N(C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1)[C@H](C)CC 27064707 NDSCYVMMBYGBJR-OKILXGFUSA-N 437.562 4.280 0 3 IIAF CC1=C2C(=NC(=O)N(c3ccccc3)[C@@]23C(=O)N(C)c2ccccc23)N(c2ccccc2)N1 104012610 ONPTWRJOTFYBDV-AREMUKBSSA-N 435.487 4.196 0 3 IIAF CC(C)c1ccc(C(=O)N2CCC[C@@H](c3cc(C(=O)NCc4cccnc4)no3)C2)cc1 205222271 CKTQHYJAMIVHDK-OAQYLSRUSA-N 432.524 4.143 0 3 IIAF CCCCCN1CC(=O)N2C[C@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2131735 JRAKCTSMGHBYEI-NFQMXDRXSA-N 445.563 4.398 0 1 IIAF biogenic CC(C)(CO)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4080209 PEDRTMCILKCJRQ-HKUYNNGSSA-N 439.314 4.359 0 1 IIAF CC[C@H](C)[C@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 16032730 SCEGUZGIYBBTPE-QKVFXAPYSA-N 427.497 4.303 0 1 IIAF biogenic CCCCNC(=O)Oc1ccc(C2=Nc3c(cc(NC(=O)OCC)nc3N)N[C@@H]2C)cc1 28104112 CPBQWBSDBLQYIE-CYBMUJFWSA-N 440.504 4.056 0 1 IIAF CC(C)(C)OC(=O)n1c(-c2ccc3c(c2)C[C@@H](NS(C)(=O)=O)C3)cc2ccccc21 28949655 VTYPSCYHJXORCD-IBGZPJMESA-N 426.538 4.108 0 1 IIAF CC1(C)C=Cc2c(ccc(-c3coc4cc5c(c(O)c4c3=O)C[C@H](C(C)(C)O)O5)c2O)O1 59728866 SSGWBHWZUDKMNN-LJQANCHMSA-N 436.460 4.130 0 1 IIAF biogenic O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@H]3C4CCC(CC4)[C@H]3C2=O)cc1 73310287 MXCMMFUAAPPKHE-AMUPJZAQSA-N 425.488 4.413 0 1 IIAF O=C(Nc1ccc(OCCN2CCOCC2)cc1Cl)NC12CC3CC(CC(C3)C1)C2 84669935 GTXFIFLDRQIBPI-UHFFFAOYSA-N 433.980 4.141 0 1 IIAF COc1ccccc1[C@@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2ccoc2)cn1 96177257 IALCMYQRORYJCE-JOCHJYFZSA-N 444.491 4.093 0 1 IIAF COC(=O)n1cnc2c(-c3ocnc3-c3cc(OC)c(OC)c(OC)c3)ccc(OC)c21 96931690 HPVSNUVYDKRALL-UHFFFAOYSA-N 439.424 4.007 0 1 IIAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(Cc5cc(OC)cc(OC)c5)C[C@@H]3N4)cc2)cc1 100106738 YPLQICBDQSJPHH-LGKQTMLJSA-N 430.548 4.319 0 1 IIAF CCCN1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)CC1 142460133 DUESDSOSYRDLBQ-UHFFFAOYSA-N 443.555 4.065 0 1 IIAF COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccc(C)o4)cc3)CCOCC2)cc1 144218975 UKLWMTAVXDIMIA-UHFFFAOYSA-N 448.519 4.327 0 1 IIAF in-vitro CN(C)c1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1 147937836 RQKGYJXALPHTDI-UHFFFAOYSA-N 428.338 4.261 0 1 IIAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CCC[C@H]1c1nc4ccccc4s1)[C@@H](C3)C2 169186524 VKGUITJLIRUTKE-BEFTYDPNSA-N 425.554 4.250 0 1 IIAF CC(C)c1ccc(OC[C@@H](O)CN(C)[C@@H](C)[C@@H](O)c2ccccc2)c(Br)c1 169294230 KQTNLKHMCPUTIC-XWFZLUIHSA-N 436.390 4.366 0 1 IIAF O=C(CNC(=O)NCCc1ccc(-c2ccccc2)cc1)N[C@@H]1CCCc2ccccc21 200151488 CZLGLADNCMSCPV-RUZDIDTESA-N 427.548 4.389 0 1 IIAF COC(=O)C[C@H]1Nc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(OC)cc1 299860395 JFWDXSRLRREFFJ-HXUWFJFHSA-N 442.471 4.121 0 1 IIAF Cn1c([C@@H](Cc2ccccc2)NC(=O)[C@H]2CC[C@H](CN)CC2)cc(-c2ccccc2)cc1=O 299861727 IRKWCSMQYPFVMA-GZGNHOFSSA-N 443.591 4.217 0 1 IIAF NS(=O)(=O)c1ccc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c2c1 587015227 HFBNZOZGKSFQLR-UHFFFAOYSA-N 425.322 4.308 0 1 IIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCC(=O)N5)cc2F)c1 587144195 UNMJDGQBESOEMI-UHFFFAOYSA-N 433.395 4.074 0 1 IIAF Cc1cc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2cc1Br 587203480 QOELXHHBWDICOT-INIZCTEOSA-N 432.274 4.076 0 1 IIAF O=C(Cc1ccccc1)NCCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587228579 OMOYFIQZKCHPEZ-UHFFFAOYSA-N 442.235 4.125 0 1 IIAF CCOC(=O)C[C@@]1(c2cc(F)ccc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587425400 CKSQJOHWZFKLQW-VFNWGFHPSA-N 449.272 4.193 0 1 IIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587455655 PBLPDNXTYIHNDR-JSRBVGTNSA-N 428.440 4.207 0 1 IIAF COc1ccc(-n2cc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)cc1 587579621 FBGKIDYIMBLHDH-DHLKQENFSA-N 428.444 4.464 0 1 IIAF CCn1cc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587721864 QUJNXYIZYCYULV-APBUJDDRSA-N 444.295 4.115 0 1 IIAF COC(=O)[C@]1(CC(=O)c2cccc(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587803757 BXHHSZLWVYVOAN-YEJXKQKISA-N 434.305 4.072 0 1 IIAF Cc1cc2c(cc1O)[C@@H](c1c[nH]c3cccc(NC(=O)OC(C)(C)C)c13)N[C@H](C(=O)O)C2 963550147 KHRKEDORVCGHEY-RXVVDRJESA-N 437.496 4.217 0 1 IIAF COc1ccc([C@]2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccccc3)=NO2)cc1O 1772587663 NQFTVIXGROHZEQ-VWLOTQADSA-N 435.476 4.495 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(O)cc1)n2CCN1CCOCC1 1772650652 IHMAXOIAPQRYDN-UHFFFAOYSA-N 446.551 4.131 0 1 IIAF CCNc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 1857542352 ORYHUBULNBLVMQ-VWLOTQADSA-N 431.580 4.218 0 1 IIAF CCCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1 1857548929 XUZYXXJBEWYDCQ-UHFFFAOYSA-N 429.948 4.462 0 1 IIAF Cc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1 1857560113 QYPJZIURYPJPKX-UHFFFAOYSA-N 428.444 4.371 0 1 IIAF O=C(Cc1ccc2c(c1)OCO2)NCc1cc(C(F)(F)F)nn1-c1ccc(Cl)cc1 1911575977 XOGFOVPUAKWZLJ-UHFFFAOYSA-N 437.805 4.132 0 1 IIAF CSC=CC(=O)O[C@H]1[C@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356419834 GPUNHOUDJMZJFI-YADHBBJMSA-N 444.505 4.303 0 1 IIAF CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356806341 VRUIMLWPEVMXGZ-VNICAFTMSA-N 434.661 4.445 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCCOC 4153356 ICGPRISAFAOCAO-PZJWPPBQSA-N 434.895 4.122 0 1 IIAF CCOc1ccc(NC(=O)[C@@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)cc1 8605127 WHIMIQOWYXTIGE-QGZVFWFLSA-N 430.508 4.309 0 1 IIAF C[C@H](CCc1ccccc1)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 12620809 UJSPHMZVIQEKNT-IGHFSKQGSA-N 448.401 4.401 0 1 IIAF COC(=O)N1CCc2c(Cl)c(OC)c(OC)c3c2[C@@H]1Cc1cc(OC)c(OC)cc1-3 14725286 RPHCKLTWNKAFON-AWEZNQCLSA-N 433.888 4.263 0 1 IIAF biogenic COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCCC3)CC(=O)N12 15955451 OKSBHCJHHFHXKW-GJZUVCINSA-N 443.547 4.194 0 1 IIAF biogenic CC(C)N(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 27315998 BURVGJIKOGMXFM-IBGZPJMESA-N 425.510 4.016 0 1 IIAF C[C@@H](C(=O)N[C@@H](C)c1ccccc1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824885 CDCUNFFVHNXVSW-XFAGBWLFSA-N 441.531 4.001 0 1 IIAF CC(=O)Nc1ccc(NC(=O)/C=C2\C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 33989736 LNYJXORXZWTJDA-ZBZNSMLMSA-N 434.279 4.243 0 1 IIAF CN(C)c1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1 63539996 RWKDVIAVTRRJIR-UHFFFAOYSA-N 437.507 4.188 0 1 IIAF COCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1F 82153276 XODMZKOXODWLPN-UHFFFAOYSA-N 448.420 4.290 0 1 IIAF CC(=O)N1CCN(c2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3ccccc3)n2)CC1 82162851 LODPGFOVKZAUIK-UHFFFAOYSA-N 439.519 4.443 0 1 IIAF OC[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(Cc3ccncc3)CCCCN12 95875251 ZZTBDMISBSTVSE-OYUWMTPXSA-N 431.555 4.312 0 1 IIAF Cc1ccccc1-c1ccc([C@@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2ccc(Cl)cc2)cc1 100101581 BRMHZMRVYULAFN-BKFWDETESA-N 438.980 4.444 0 1 IIAF Nc1nccn2c1c(-c1ccc(C(=O)c3ccccc3)cc1)nc2[C@H]1CC[C@H](CO)CC1 100619036 KAIJHKCHKXSPBX-UEDWGHLCSA-N 426.520 4.476 0 1 IIAF CCOC(=O)[C@@H](C)Sc1nc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2s1 103214136 SHWXICUJZMQVGO-SNVBAGLBSA-N 430.482 4.280 0 1 IIAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCCCN3S(C)(=O)=O 144026620 IMYUHINYNGDKOC-UHFFFAOYSA-N 444.528 4.481 0 1 IIAF CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Br)cc2c1cnn2C(C)C 169015894 IGRUIXGIDUANQR-UHFFFAOYSA-N 445.361 4.259 0 1 IIAF COc1ccc(COC(=O)C2=C(Cc3ccccc3)NC(=O)N[C@H]2c2ccccc2)cc1 205387043 NKCGOVVDAQXJBK-DEOSSOPVSA-N 428.488 4.289 0 1 IIAF CCN(Cc1cc(C(F)(F)F)ccc1-c1nc(CC(=O)O)c2ccccn12)C(=O)C1CC1 208541490 DZRJSAVIVKXNHH-UHFFFAOYSA-N 445.441 4.406 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1 299873833 AJVSQUYWYCOXKR-WPFOTENUSA-N 434.923 4.152 0 1 IIAF O=C(O)c1ccc(CN2C(=O)/C(=C\c3ccc(O)cc3)N(Cc3ccccc3)C2=O)cc1 473149950 KTVXDNLLXVKCME-HYARGMPZSA-N 428.444 4.096 0 1 IIAF COC(=O)c1ccc2nc([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587030842 JBYYOPDRQZJTIR-UXYFDLPDSA-N 428.539 4.476 0 1 IIAF COC(=O)C[C@]1(c2ccccc2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350301 KDLPCIGKSRJVDC-ILBGXUMGSA-N 436.435 4.357 0 1 IIAF COc1cc2c(cc1OC)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)[C@@H](N=O)C2 587739161 GDBOPJVGGNCBHT-JTTBYWMCSA-N 435.293 4.074 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC[C@H]2NC(=O)OCc2ccccc2)N1 587740014 CJAVIVIBJCEYCL-QKAVXHIFSA-N 433.321 4.407 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCN2C(=O)c3ccccc3C2=O)N1 587762539 SVATVLDDKSCKSL-MCMMXHMISA-N 445.332 4.414 0 1 IIAF Cc1[nH]c(-c2ccco2)nc(=O)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587775979 VIDQUPCXBJZVTO-FVINQWEUSA-N 432.293 4.038 0 1 IIAF CC[C@@]1(Cc2nc3cc(I)cnc3[nH]2)CC(=O)c2ccccc2C1 587959525 GETIJSGPPHSIBY-IBGZPJMESA-N 431.277 4.331 0 1 IIAF O=C1CC[C@@]2(c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c2cccc3c2N1CC3 962634029 HPFJRCFFDDKKMS-FUFSCUOVSA-N 435.571 4.360 0 1 IIAF COc1ccc(C2=C(N)Oc3ccc(Cl)cc3[C@]23NCCc2nc4ccccn4c23)cc1 962990672 SFAMZLSUVXPMER-VWLOTQADSA-N 444.922 4.106 0 1 IIAF COc1ccc([C@]2(CCCC3OCC(C)(C)CO3)NCCc3ccc(O)cc32)c(OC)c1 963329795 UKIRCCVBLNCTLP-SANMLTNESA-N 441.568 4.368 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(Cl)cc4)cn3)CC2)n1 1857542839 CSIZUEVCTQKWSK-QGZVFWFLSA-N 438.919 4.398 0 1 IIAF COc1ccc([C@H]2SCC(=O)N2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 1863293 PILBBIDXODAQND-NSPYISDASA-N 441.336 4.075 0 1 IIAF O=C(NCc1ccccc1Br)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccoc1 4050289 KWVLGTBDJVMVDI-UYAOXDASSA-N 425.282 4.450 0 1 IIAF Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1Cl 8829816 UZFWYYBJRMHIEX-RQKIBSNQSA-N 436.939 4.229 0 1 IIAF CN1CCN(C(=O)Cn2c(-c3ccccc3)c(C3CCCC3)c3ccc(C(=O)O)cc32)CC1 13646644 KLCMBNUGKRFXJK-UHFFFAOYSA-N 445.563 4.438 0 1 IIAF COc1cc(CCC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc(OC)c1OC 13732222 PBJXKBPXANUXCO-UHFFFAOYSA-N 448.471 4.002 0 1 IIAF C[C@H]1CC[C@@H](C)N1CCCCCN1C(=O)[C@H](c2cccc(C(=N)N)c2)Oc2ccccc21 13834515 CYMDODRBHNOOOT-GLDPYIMESA-N 434.584 4.480 0 1 IIAF CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(=O)O)cc2)nc(N)n1 26396015 WZZRMMAGZDBKAI-UHFFFAOYSA-N 429.274 4.329 0 1 IIAF Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ncccn2)C(=O)O)cc1 26833878 WHSXOSCUKMNJKZ-QFIPXVFZSA-N 444.491 4.169 0 1 IIAF CCOc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc12 35241732 YXEYNNJSWGFCRX-DHZHZOJOSA-N 436.577 4.258 0 1 IIAF C[C@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(C(F)(F)F)cc2)C1=O 72106034 RHCIXCBLXKQTFY-OAHLLOKOSA-N 430.180 4.084 0 1 IIAF COCCNc1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2ccc(F)cc2)n1 82141625 FKKUBHCVDAXIQD-UHFFFAOYSA-N 448.420 4.290 0 1 IIAF CCNC(=O)Nc1ccc(Nc2ncnc3cc(OCC4CCN(C)CC4)ccc23)cc1 82157727 KNGFHQANEKOYRA-UHFFFAOYSA-N 434.544 4.235 0 1 IIAF CCOc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NCc3ccccc3)n2)cc1 82195906 ABYZNAVOCZIJOH-NRFANRHFSA-N 447.564 4.272 0 1 IIAF O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCCC1 95894436 JIEHPOUDDJEXQY-ZLNRFVROSA-N 437.515 4.113 0 1 IIAF CCCCCN[C@H](c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1)c1nnnn1C(C)(C)C 96909673 MVQNVQRLTMULFK-FGZHOGPDSA-N 447.587 4.151 0 1 IIAF CC(C)S(=O)(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 167147250 IVPJTXANKBFPFJ-UHFFFAOYSA-N 425.554 4.062 0 1 IIAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)C(C)(F)F)cc3)C2)ccn1 169709449 AQMWUUCUBXSTKB-JXFKEZNVSA-N 433.499 4.359 0 1 IIAF CCOc1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1 208839664 AKQIVKUXPFPXSB-ZEQRLZLVSA-N 446.511 4.073 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 586939218 ZFCJADQMIKOLPN-LBPRGKRZSA-N 431.370 4.037 0 1 IIAF COc1cc2nc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)[nH]c2cc1OC 586954765 IKUZVPUOHYMDKL-UHFFFAOYSA-N 443.569 4.272 0 1 IIAF CCCn1cnc2cc(-c3nc4nc(Br)c[nH]c-4n3)cc(Br)c21 587002726 CQPKRNQSJDURCE-UHFFFAOYSA-N 436.111 4.256 0 1 IIAF CC(C)n1c(-c2nc3cc(C(=N)N)ccc3[nH]2)cc(Br)c1Br 587005068 LTRWKBCDSFGPMF-UHFFFAOYSA-N 425.128 4.421 0 1 IIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(Cl)ncc3[nH]2)CC1 587091364 IZVQACJXUACGAJ-UHFFFAOYSA-N 434.846 4.416 0 1 IIAF COc1ccccc1CNC(=O)C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335514 JVYXAGFHGBKMPL-AZGAKELHSA-N 449.478 4.364 0 1 IIAF CCOC(=O)C[C@]1(c2c(F)c(F)c(F)c(F)c2F)CC(=O)c2cc(C)cc(N)c2O1 587383139 XZIFYUSPOZJQGG-FQEVSTJZSA-N 429.341 4.087 0 1 IIAF Cc1c(I)cnn1C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587505297 LRNWLZQCLUMDHD-LJQANCHMSA-N 436.293 4.099 0 1 IIAF Cc1c(C(=O)C[C@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587704674 JHUJNRJMEDIYJL-XLFHBGCDSA-N 448.258 4.195 0 1 IIAF COc1ccc(Cn2cc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)nn2)cc1 587757316 HDQRTGNDIDLXDO-ZSEKCTLFSA-N 445.336 4.034 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)C1(Cc3ccccc3C1)N2C(=O)OC(C)(C)C 962713569 NAETUOAYZDNZEO-AREMUKBSSA-N 437.511 4.471 0 1 IIAF CCOP(=O)(OCC)[C@]1(Cc2ccccc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 1857568417 RAACRCLRUKGFAS-JTAQYXEDSA-N 440.436 4.082 0 1 IIAF COCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc2ccccc2o1 1857592480 RBMUOYHPMRBMRE-UHFFFAOYSA-N 426.480 4.328 0 1 IIAF O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@H](O)C(F)(F)C2)C(F)F 1857631597 ZRRCFZMDTQUAJF-AWEZNQCLSA-N 428.762 4.493 0 1 IIAF C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)c1C 1857768830 QCJFYACTZIVZBB-HNNXBMFYSA-N 431.536 4.243 0 1 IIAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 2356471900 DYQDDGOIBOYQDL-QZNHQXDQSA-N 435.568 4.460 0 1 IIAF CC(=O)Oc1ccc2c(c1[C@@H]1COC(C)(C)[C@@H]1OC(C)=O)O[C@H](c1ccccc1)CC2=O 2356713231 CDLPGZBOFRAGTK-NSXLHWASSA-N 438.476 4.143 0 1 IIAF CCN(CC)C[C@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc12 1533205 RYRRTFOXOGWBBY-QHCPKHFHSA-N 439.581 4.024 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)N[C@@H](C)CN(C)C 4152320 YNNXQWCFMNKLLE-ZNCVFPSASA-N 445.563 4.397 0 1 IIAF O=C1c2ccccc2CCCN1CCCCN1CCN(c2nsc3ccccc23)CC1 12356425 XITOBPDXYLJVKL-UHFFFAOYSA-N 434.609 4.287 0 1 IIAF CC1=NC(C)=C(C(=O)OCCSc2ccccc2)[C@@H](C)[C@@H]1C(=O)OC[C@@H]1CCCO1 13294318 IIOHAJDCNMPYGI-YWMUFLPLSA-N 431.554 4.045 0 1 IIAF CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)cs2)CC1 13445408 SEMGFDKQHLCMCA-UHFFFAOYSA-N 427.614 4.370 0 1 IIAF NCCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 13832054 IVFMZVXWTHFBDR-UHFFFAOYSA-N 449.595 4.169 0 1 IIAF COC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1 43073063 JMFXYGTWEKIBLA-HYBUGGRVSA-N 442.625 4.180 0 1 IIAF COc1ccc(C(=O)NC2(c3ccccc3)CCN(c3cc(N)ccn3)CC2)cc1Cl 45505825 PDEWBENUIOTOBY-UHFFFAOYSA-N 436.943 4.252 0 1 IIAF COc1ccc(C2=NN(C3=NC(=O)CS3)[C@@H](c3ccc(Br)cc3)C2)cc1 73295096 VYIOEWGYVSVAKJ-QGZVFWFLSA-N 430.327 4.238 0 1 IIAF CCOC(=O)[C@@]1(C(=O)Nc2cccc(Cl)c2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 95593211 LTSCLHFEGPUQJH-AOMKIAJQSA-N 433.888 4.041 0 1 IIAF O=C(Nc1ccccc1)N1CCN(Cc2cccc(OCCCN3CCCCC3)c2)CC1 200261405 REQNHADQWQBLRO-UHFFFAOYSA-N 436.600 4.291 0 1 IIAF Cc1nc2c(c(-c3ccnn3C)n1)C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 219525672 YNTIZZRLZFSPHL-NSHDSACASA-N 449.864 4.445 0 1 IIAF Cc1cc2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc2c(C)n1 586977308 FGSBPWTXICHNPW-LBPRGKRZSA-N 440.139 4.048 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc4c(cc3[nH]1)OCCO4)N2 587030955 KHRZVKYWYBBBML-AXLKIAQESA-N 428.539 4.461 0 1 IIAF Clc1ncc(Br)c2nc(-c3cncc(I)c3)[nH]c12 587184334 ILFCCKKXMASHSU-UHFFFAOYSA-N 435.450 4.040 0 1 IIAF COc1cc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2cn1 587218709 KNJIXFVGXUKUCK-INIZCTEOSA-N 440.500 4.056 0 1 IIAF CC(=O)OC[C@@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327934 ILPSXQNBZSJHSG-GMAHTHKFSA-N 441.842 4.397 0 1 IIAF CCOC(=O)c1c(NC(=O)C[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)sc(C)c1C 587412002 WUGRYBHGZRBZPB-JOCHJYFZSA-N 430.526 4.185 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cc(Br)ccc1OCC(=O)O)CC2=O 587457594 LCLDYHYVGZTLHH-SFHVURJKSA-N 435.270 4.277 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CCC(=O)CCC(=O)O)(c1ccc(OC)cc1)CC2=O 587477870 JWUXQZUJUCPJPD-VWLOTQADSA-N 440.492 4.428 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OC(F)(F)C(=O)O)cc1 587553485 FJHGJDUCFODHTC-XLIONFOSSA-N 428.343 4.151 0 1 IIAF COc1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OC)c1 587576204 GCOKBTGAIYZDDS-RDGATRHJSA-N 449.459 4.159 0 1 IIAF CCOc1ccc(-c2nn(C(=S)NCc3ccco3)c(=O)c3ccccc23)cc1OCC 587672116 XUMIVDSEZLIGHS-UHFFFAOYSA-N 449.532 4.377 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587794151 SZCJFQLLAYCBNG-GTJPDFRWSA-N 429.289 4.441 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Cl)cc2S(C)(=O)=O)N1 587849412 LDCVZMORHCKYEJ-VVVCHXIZSA-N 432.742 4.269 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](C)CN1C[C@@H](C)O[C@H](C)C1 587867205 XYBXRBCQLWYLTF-BZUAXINKSA-N 439.478 4.353 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCn1nc(C(F)(F)F)cc1C 587867756 DRVSSUKHNGWFGE-UHFFFAOYSA-N 447.339 4.227 0 1 IIAF C[C@H]1C[C@H]1Nc1nc2cnncc2nc1N1CCC([C@@H](F)c2ccc(F)cc2F)CC1 1857562300 PKDNLNDFAUCPDP-LCIZUOBNSA-N 428.462 4.446 0 1 IIAF CCCCn1nc(C)c2c1NC(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@@H]2c1ccc(F)cc1 1857579905 LNZCORDQONKCGX-YADHBBJMSA-N 434.515 4.322 0 1 IIAF CSc1cccc(CNC(=O)[C@H]2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1 11843154 BHGBRJGWPMUGGG-KRWDZBQOSA-N 436.499 4.482 0 3 IIAF COc1cc(O)c([C@@H](CCN2CCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661610 COEWGPFWMAQCBF-SFHVURJKSA-N 431.529 4.053 0 3 IIAF COc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@@H]3CCCO3)[nH]n2)cc1OC 61902338 JSQBAVSAEARINM-INIZCTEOSA-N 441.459 4.043 0 3 IIAF Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3cnccn3)nc1)CC2 1489141 VBVQALLSEUJYOK-UHFFFAOYSA-N 429.402 4.372 0 1 IIAF CN1C(=O)c2ccccc2[C@H](C(=O)NCc2cccs2)[C@@H]1c1cn(C)c2ccccc12 2468742 PNRHRBFZIAQJRQ-GOTSBHOMSA-N 429.545 4.467 0 1 IIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2[nH]c(C)nc12 3796948 AADRGVCQNSFPFW-UHFFFAOYSA-N 439.527 4.315 0 1 IIAF O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1 8683542 ARBNYEJGGHGLPK-ATNYCFDYSA-N 439.309 4.237 0 1 IIAF Cc1ccc(O)cc1Nc1cc(CC2CCN(C)CC2)nc(-n2cnc3ccccc32)n1 36187682 PRXMVDNNJXFKQU-UHFFFAOYSA-N 428.540 4.457 0 1 IIAF CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4cccc(Cl)c4)CC3)C2)cs1 64559236 GPARJKKXMHOXEG-UHFFFAOYSA-N 434.005 4.427 0 1 IIAF CC(C)[C@H]1Cn2c(c(NCc3ccsc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206101 XEOXKLKOKKIYEL-OAQYLSRUSA-N 446.576 4.335 0 1 IIAF Nc1noc2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12 84706518 VVUJAENYXKGABT-UHFFFAOYSA-N 437.406 4.262 0 1 IIAF COCc1c(-c2nc(-c3ccc(OCCCC(=O)O)cc3)no2)cnn1C1CCCCC1 114563614 ZKYIDEYLJNPRAU-UHFFFAOYSA-N 440.500 4.495 0 1 IIAF CC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@@H](O)[C@@H](C)C/C=C\Cc2cccc(O)c2C(=O)O1 169290263 VFCUJHFLFHQCRD-BDRZIQQMSA-N 439.552 4.350 0 1 IIAF Cc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(C)cc3)N2C(=O)CN2CCN(C)CC2)cc1 169371092 NDOADIZTFOOQTN-XQVMISGQSA-N 447.623 4.017 0 1 IIAF COc1ncccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695088 LUDKIARNWOLDIR-PMACEKPBSA-N 432.476 4.239 0 1 IIAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1 200614585 VLEYVUPQTBAACA-UHFFFAOYSA-N 448.502 4.060 0 1 IIAF O=C1c2cc(-c3ccc(OCC(F)(F)F)c(F)c3)ccc2OCCN1Cc1ncccn1 206207063 SCZHYOUGTOLWFK-UHFFFAOYSA-N 447.388 4.259 0 1 IIAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccc(Cl)cc4)c23)CC1 473122629 JKHUENADKCGKQX-UHFFFAOYSA-N 446.938 4.128 0 1 IIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Cl)c(Cl)cc2[nH]1 586946182 OJUCZHYDJJSTGY-GFCCVEGCSA-N 440.352 4.302 0 1 IIAF N[C@@H](Cc1cccc(Br)c1)c1nc2c(Cl)c(Br)cnc2[nH]1 586985064 YBAASECSKZFDQY-JTQLQIEISA-N 430.531 4.379 0 1 IIAF Cc1cc(Br)c2[nH]c(CCC(=O)Nc3nnc(-c4ccncc4)s3)nc2c1 587024323 VJXSAZWEHUKLTG-UHFFFAOYSA-N 443.330 4.119 0 1 IIAF O=C(CCN1C(=O)c2ccccc2C1=O)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105039 LWLDJZOFJXSZHJ-UHFFFAOYSA-N 446.462 4.244 0 1 IIAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(C)cc(Br)c3[nH]2)cc1 587225801 UUHNORHZMTWZTI-UHFFFAOYSA-N 431.290 4.132 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C1CCCC1 587226451 QHURUOWZMQETPH-MRXNPFEDSA-N 438.532 4.378 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3ccc(O)cc3)c(=O)c3ccccc23)cc1OCC 587670356 VLNYQBNKNYEORT-UHFFFAOYSA-N 430.460 4.255 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(C)c1c(C(F)(F)F)cccc12 587716486 VOVOZTUMIAOWIB-YYSFKGJASA-N 443.238 4.361 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCN2C(=O)c3ccccc3C2=O)N1 587762263 RUXAJDXJUGQNQI-XUSGNXJCSA-N 431.305 4.024 0 1 IIAF CCOC(=O)C[C@]1(COc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587794689 PHRWEAQIDNBHEO-SPLOXXLWSA-N 436.321 4.350 0 1 IIAF CCS(=O)(=O)c1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587848727 IRYGYTMCECIMIE-BUXKBTBVSA-N 426.351 4.180 0 1 IIAF NC(=S)CCC1([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)CCCCC1 962643707 VUEDZTUHCSRSCE-DYVFJYSZSA-N 430.492 4.242 0 1 IIAF COc1ccc2[nH]c3c(c2c1)C[C@]1(CC3)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962645074 UKMXAXNIJVXOGU-UNMCSNQZSA-N 446.425 4.058 0 1 IIAF CC(C)(C)OC(=O)Nc1cccc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)n1 963001605 ZLVFAZMDXCVRQV-DYVFJYSZSA-N 439.846 4.049 0 1 IIAF COc1ccccc1OC[C@]1(C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963165910 BWIWMBMDYGUSEJ-DJJJIMSYSA-N 429.822 4.261 0 1 IIAF CCCCOC(=O)[C@@H]1CCC[C@@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188122 LSLKAQSOVRVRPR-XGINMYPSSA-N 433.854 4.296 0 1 IIAF C[C@@H](c1cc(-c2cccc(F)c2F)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772594133 KBVKIIBCHAPPHA-LAJNKCICSA-N 432.377 4.181 0 1 IIAF Cc1cc(=Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)[nH]n1C 1857568428 SUCMYGZDCDSZOY-UHFFFAOYSA-N 449.559 4.081 0 1 IIAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@H]2[C@H]1O 2356310663 BJTTWKROHZIMGX-WDNWJIQESA-N 444.591 4.006 0 1 IIAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@](C)(C(=O)NCc2cccc(Cl)c2)O3)c1 61903231 WCKCCWNWMJSXDE-XMMPIXPASA-N 435.911 4.370 0 3 IIAF Cc1cccc(C)c1-n1nnnc1[C@@H]1c2ccccc2C(=O)N1CCc1ccccc1F 95566372 MCEGMSFUKRRNNF-QHCPKHFHSA-N 427.483 4.206 0 3 IIAF O=C(O)CC[C@@H](CCCCNS(=O)(=O)c1ccc(F)cc1)CCCc1cccnc1 3786596 TYYCNSUODPEVQP-SFHVURJKSA-N 436.549 4.173 0 1 IIAF in-vitro O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 9371719 ZEMCMVIOUQAELG-ATNYCFDYSA-N 437.293 4.013 0 1 IIAF CCOc1nc2cc(C(=O)O)ccc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832289 WGAVDXWIDUTDIS-UHFFFAOYSA-N 440.463 4.029 0 1 IIAF Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3cccs3)CC(=O)N12 15956270 VXXKZDHWEPJDKR-RDGATRHJSA-N 441.556 4.423 0 1 IIAF biogenic COc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC 16052641 HMKLUOPMOJOUDZ-UHFFFAOYSA-N 430.848 4.372 0 1 IIAF in-vivo CCCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2C1=O 28525144 WPAJQJODTKDYCN-VBEBTEHRSA-N 446.540 4.254 0 1 IIAF COc1cc(Nc2cc(Nc3c(Cl)ccc4c3OCO4)ncn2)cc(OC)c1OC 29042608 FPAJVRNSPYYJKR-UHFFFAOYSA-N 430.848 4.372 0 1 IIAF O=C(NC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc([C@H]2CN3CCSC3=N2)c1 29394150 HGGCETLUDIYCKT-MRXNPFEDSA-N 434.443 4.127 0 1 IIAF COc1ccc(N2Cc3cnc(Nc4ccc(F)cc4)nc3N([C@@H]3CC[C@H](O)C3)C2=O)cc1 38391687 KXEMINRANVTICS-UXHICEINSA-N 449.486 4.228 0 1 IIAF in-vivo Cc1nc2cc(F)c(F)cc2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1 40866241 CVVBOEYFLVYBMA-UHFFFAOYSA-N 425.479 4.368 0 1 IIAF C[C@H]1C(=O)N(c2ccc([S@@](=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12 71318621 FMMBZSGUGDMZPC-FYKVGYICSA-N 447.438 4.220 0 1 IIAF COc1cc(-c2nc3c(NCc4cccs4)ncnc3n2C[C@H]2CCCO2)ccc1O 82190048 MJJMXBXPAAQALD-OAHLLOKOSA-N 437.525 4.060 0 1 IIAF COc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1NC1CCN(C)CC1 95575237 XWUNXVADVVTSDE-UHFFFAOYSA-N 447.988 4.355 0 1 IIAF CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(C)(C)C)cc1)C1=C(O)c3ccccc3C1=N2 103529387 ZUEWFFICYHUBRY-GOSISDBHSA-N 427.504 4.403 0 1 IIAF COc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCCCC2)ccc1OC(C)=O 103896934 YZCGVTQSVQHXFE-QHCPKHFHSA-N 438.524 4.441 0 1 IIAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(N3C(=O)OC[C@H]3C(C)C)c2)nc1 113545761 SATXEIBTIALJNC-SBUREZEXSA-N 445.523 4.319 0 1 IIAF CCn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl 116444840 WBNREKJRGKMSSO-NSHDSACASA-N 443.281 4.048 0 1 IIAF O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(Br)cc1)CS2 137092084 JWEIIYKTDJMIOB-UHFFFAOYSA-N 439.294 4.172 0 1 IIAF COCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695474 UEWYIKYGYQYLLZ-PKTZIBPZSA-N 447.487 4.428 0 1 IIAF C[C@]1(C(=O)O)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)C3=C(CC[C@@H]12)CN(CCc1cnc[nH]1)C3=O 198019703 PMVWGQVWJXGXMI-IKUZIKMWSA-N 425.573 4.198 0 1 IIAF CCN(c1cc(Cl)cc(C(=O)N[C@@H](C)c2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 219537129 RQDRDIYESFOMDE-KRWDZBQOSA-N 445.991 4.450 0 1 IIAF CS(=O)(=O)c1ccccc1Cc1c(O)nc(O)nc1[C@H]1CC[C@@H](c2ccccc2)CC1 261122745 JTYCHIGHPKQYMV-HDICACEKSA-N 438.549 4.324 0 1 IIAF O=C(c1cccc(F)c1-c1ncco1)N1[C@H]2CC[C@H]1[C@@H](Nc1ncc(C(F)(F)F)cn1)C2 473179401 KADXGQDYYXSNKG-RCBQFDQVSA-N 447.392 4.147 0 1 IIAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc(Br)c(O)c3[nH]2)cs1 587019031 FMHQMYDEUMCRGR-UHFFFAOYSA-N 425.308 4.425 0 1 IIAF CN(C)C(=O)c1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1 587091816 PECUIBGIQPERDZ-UHFFFAOYSA-N 432.324 4.287 0 1 IIAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587092839 AVDONIAYZHRXTJ-RXMQYKEDSA-N 434.134 4.354 0 1 IIAF CC(C)COc1cc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2cc1Br 587128182 IBTMBAAMASYUEK-UHFFFAOYSA-N 437.248 4.403 0 1 IIAF O=C(Cc1ccccc1Br)c1c(CO)oc2cc(Br)cnc12 587273067 HCFLWRMGHXWBQM-UHFFFAOYSA-N 425.076 4.271 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc(N4CCCC4)ccc32)[C@H]1c1ccc(F)cc1 587345339 OSLHJQIVUYMMBO-OZXSUGGESA-N 444.462 4.338 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCC(C(=O)OCC)CC3)nc1)CC2=O 587478000 YZDSQFOXIWOUFY-QFIPXVFZSA-N 438.524 4.226 0 1 IIAF CC1CCN(C[C@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CC1 587655970 FLAPSTWCUFCASZ-INIZCTEOSA-N 425.479 4.350 0 1 IIAF COc1cc2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(O)nc2cc1OC 587777690 IXSCXEDRUURLEJ-CFMSYZGJSA-N 447.304 4.483 0 1 IIAF COc1cccc(C(=O)c2ccc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)cc2)c1 587930052 GIROEVXPIVLPOR-UHFFFAOYSA-N 426.520 4.221 0 1 IIAF O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)CC(=O)Nc1ccccc1 957853704 CPWHXAPFWDOYDY-UHFFFAOYSA-N 443.532 4.078 0 1 IIAF O=C1C[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(C2CCCCC2)CC1 1772599872 SKOSSAUPGBADJA-VWLOTQADSA-N 445.607 4.101 0 1 IIAF CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccccc3)c12 1911582457 AIVGFFIRFPOCGI-UHFFFAOYSA-N 432.455 4.259 0 1 IIAF CCCNC(=O)NC[C@@H]1C=C(C)[C@@H](Cc2nc3ccc(C(=O)OC)cc3[nH]2)C[C@H]1C(C)C 2356754538 LFJATNFLFLHBGK-AABGKKOBSA-N 440.588 4.456 0 1 IIAF COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958730 LXIROHVFSAJFRG-JOCHJYFZSA-N 441.940 4.352 0 3 IIAF O=C(Nc1cccc(Cl)c1)C1=CN2CCN(Cc3cccc(Cl)c3)C(=O)N=C2O1 205212398 NTRWCUKWBMUIEM-UHFFFAOYSA-N 431.279 4.097 0 3 IIAF CN(C)C(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(Br)ccc1F 772556 ZJXROZJLPKPLBI-NVXWUHKLSA-N 425.685 4.422 0 1 IIAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)NOC)cc1 13493353 AFARJNDKGQKGII-UHFFFAOYSA-N 427.932 4.378 0 1 IIAF CCN(CC)C(=O)C(=O)c1c[nH]c2ccc(NS(=O)(=O)c3cccc4ccccc34)cc12 13611791 ULMKLQYJDRHTPP-UHFFFAOYSA-N 449.532 4.173 0 1 IIAF CC[C@H]1CN(C(=O)c2cc3ccccc3[nH]2)CC(=O)N1Cc1cccc(C(F)(F)F)c1 43020285 WEKIESZILYKISQ-SFHVURJKSA-N 429.442 4.450 0 1 IIAF COc1ccc(S(=O)(=O)n2c3c(c4cc(SC)ccc42)C[C@H](N(C)C)CC3)cc1 60326089 JMLVDPRPCHIVSD-OAHLLOKOSA-N 430.595 4.028 0 1 IIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)c1 95874429 BDBWBOOYTAQCOQ-IARZGTGTSA-N 427.592 4.482 0 1 IIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C(C)(C)C)C(=O)N23)c(OC)c1 96142547 CEZYLKHPJADWJL-KNQAVFIVSA-N 433.508 4.262 0 1 IIAF O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)CCN1CCC[C@H]31 113109219 XPCCVJHTUDWDQL-HSZRJFAPSA-N 430.483 4.125 0 1 IIAF CC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1 117686069 GDUTYTFWNYTGBB-UHFFFAOYSA-N 442.571 4.421 0 1 IIAF C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NC[C@@H]4CCCO4)nc23)c1 140246862 UVCQRWOZWUTUEN-SFHVURJKSA-N 439.475 4.192 0 1 IIAF CN(C)C(=O)c1ccc(F)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1 143900554 RLTSWHSAPZGBLD-UHFFFAOYSA-N 432.503 4.338 0 1 IIAF CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O[C@H]1CCCCO1 145242922 QSFHWROUVJXMOP-ABAZSOQKSA-N 432.601 4.296 0 1 IIAF O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(OCc3ccc(F)cc3)c2)c1 146769588 JHDVDMCSBXSGFG-UHFFFAOYSA-N 437.402 4.402 0 1 IIAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1cccs1 169302984 NLYAGTVXVNHBBW-UHFFFAOYSA-N 442.547 4.320 0 1 IIAF O=Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1 169349768 BRJGIZVBTXYEBD-UHFFFAOYSA-N 447.366 4.435 0 1 IIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CCCN(C(=O)c2ccccc2)C1 201095639 OXIBOJSACGTDFS-GDRRSRKRSA-N 446.591 4.386 0 1 IIAF Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCCC3)c2C)c(=O)[nH]1 203553183 FGZCXBRWZHJWBZ-UHFFFAOYSA-N 446.389 4.371 0 1 IIAF CCCCCC(=O)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 299807350 XUZNUPFOSOGPKT-YALUIJQGSA-N 437.580 4.089 0 1 IIAF CCN(CC)C(=O)Oc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1 299862090 JESGIAJKDOMUBU-UHFFFAOYSA-N 427.453 4.326 0 1 IIAF CN(CCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@@H](N)CC2)S(=O)(=O)CC1CC1 473200830 CZZNQFJVVGAYKS-RPBOFIJWSA-N 444.616 4.030 0 1 IIAF CC(C)Oc1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1 586950893 LLLADLJSTASHGW-UHFFFAOYSA-N 428.558 4.282 0 1 IIAF COC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586960570 NCTGFXXTOGXSLR-RVHYNSKXSA-N 439.537 4.044 0 1 IIAF Cc1ccc2c(ccc3nc(CCN4C(=O)COc5cc(Br)ccc54)[nH]c32)n1 587001759 GWTUHQCVIHFBGM-UHFFFAOYSA-N 437.297 4.150 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3c(S)nc(S)nc3[nH]2)C[C@H]2CCCC[C@H]21 587026528 LLABPCHSRXKVKA-UPJWGTAASA-N 431.612 4.067 0 1 IIAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(Cc3csc4nccn34)[nH]c2c1 587040432 LMAPZJSIVSAYHC-UHFFFAOYSA-N 443.941 4.317 0 1 IIAF COc1ccc(-c2ccc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c(F)c2)c(F)c1 587151132 GNFXMPANYZBWNL-UHFFFAOYSA-N 443.475 4.434 0 1 IIAF Cc1c(Br)ccc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c12 587259284 IFZYOXYCEZZHMP-INIZCTEOSA-N 431.334 4.340 0 1 IIAF O=C(O)C1=COc2ccc(F)cc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336416 QEULNKMZDPJWTL-ZJSXRUAMSA-N 436.366 4.286 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@](F)([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587556491 OQQNAKNLVILXCL-PUZWTLIVSA-N 443.471 4.462 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598196 XDSVMNUAKUMLTE-HQMSUIQOSA-N 437.492 4.370 0 1 IIAF Nc1c(O)cccc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1[C@H](N)C(=O)O 587626785 XIFZSAKWXZEDHU-AWEZNQCLSA-N 433.308 4.245 0 1 IIAF Cc1[nH]c2cc(Cl)c(F)cc2c1N1C(=O)c2ccccc2N/C1=C\N1CCOCC1 587632165 QXIJZLIMNOGPIY-UDWIEESQSA-N 426.879 4.472 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Br)cccc12 587687709 ZYKKAMOOPDYHCR-CQLKUDPESA-N 440.110 4.081 0 1 IIAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587706536 QOYWLADBJGHTHK-BMLIUANNSA-N 448.258 4.104 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587800819 ZOAYVPDYQQBMAQ-LRTDBIEQSA-N 434.305 4.154 0 1 IIAF Cc1cc(C)c2c(c1)[C@@]1(C=C(C(=O)O)O2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587837256 FBQGMZRLPOCMKC-LAJNKCICSA-N 432.289 4.344 0 1 IIAF Cc1cc(NCCNc2ccnc3cc(Cl)ccc23)nc(NCCCCCCO)n1 653864053 NWHJXRXBHAJRAA-UHFFFAOYSA-N 428.968 4.475 0 1 IIAF COc1ccc2c(c1)[C@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1CCCO)N(C(C)C)CC2 962089439 JDQISFUFXFHQCC-CJFMBICVSA-N 432.605 4.187 0 1 IIAF Cc1cccc([C@]2([C@@H]3CCCC[C@H]3C(=O)O)NCCc3ccc(C(=O)N(C)C)cc32)c1C 962935443 ZNTNKGLNEVXERH-WHCXKFMVSA-N 434.580 4.286 0 1 IIAF CCc1nc2cccc([C@]3(C)c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)c2o1 963146612 NKQCMIIRRVIQGA-IVZQSRNASA-N 443.525 4.357 0 1 IIAF Cc1ccc([C@@]2(C[C@H]3CC[C@@H](C(=O)O)C3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963234384 QLDUOSGSVAAFBL-FLCYHFOUSA-N 444.531 4.277 0 1 IIAF COc1ccc(Cn2nc(-c3ccccc3)c3cc(Cl)nc(N4CCNCC4)c32)cc1 1772582732 CTQLTLMYUSUASN-UHFFFAOYSA-N 433.943 4.218 0 1 IIAF O=C(NCCOc1ccc(Br)cc1)c1c(C2CC2)nc2cc(Cl)ccn12 1857568658 YVTZRUIBSAUIJP-UHFFFAOYSA-N 434.721 4.436 0 1 IIAF CC(C)(O)[C@H](O)CC[C@@]1(C)CCc2c(ccc3c2O[C@H](c2ccc(O)cc2)CC3=O)O1 1857580696 JYXCVFIUDLCRRM-SGIRGMQISA-N 426.509 4.094 0 1 IIAF C[C@H](CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@](C)(COC(=O)CCC(=O)O)CCC[C@]21C)CC(=O)O 2356696787 ROSBCOKTYCORSH-VAIWURBJSA-N 440.577 4.259 0 1 IIAF CC[C@H]1Nc2ncnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Cl)cc2)C1=O 61959493 AKXVBFUEWPWXEE-HXUWFJFHSA-N 433.943 4.430 0 3 IIAF Cc1ccc(Cn2c(=O)c(CCC(=O)NCc3ccc(F)cc3)nc3ccccc32)cc1 3040881 LARFLTXOWRMMMM-UHFFFAOYSA-N 429.495 4.141 0 1 IIAF CCCCc1nn(CC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832674 XWUOBJXGWLLBPU-UHFFFAOYSA-N 445.571 4.329 0 1 IIAF CC[C@H](Oc1cc(C)ccc1Cl)[C@@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 28352277 QQKDFOMOMVSUHG-VXKWHMMOSA-N 443.975 4.147 0 1 IIAF CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc(Cl)cc4)cc(c23)C1=O 28712246 BDKGJWOUPHUASR-UHFFFAOYSA-N 436.899 4.295 0 1 IIAF CNCCN(C)[C@@H](c1ccc(Cl)cc1)c1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1 34480489 QUBBLAXNKNPCKF-HSZRJFAPSA-N 447.970 4.223 0 1 IIAF O=C1Cc2c(ccc3c2OC[C@H](CNCCC[C@H]2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1 45253085 OTCAUALNGZOKLN-RDJZCZTQSA-N 449.526 4.116 0 1 IIAF COc1cc2ncnc(N(CCN(C)C)c3ccc(C)c(Br)c3)c2cc1OC 64447536 QPQZJGQEJKCEOC-UHFFFAOYSA-N 445.361 4.418 0 1 IIAF Cc1nc2cc(Nc3cc([C@H]4CCCNC4)nc4c(-c5cnn(C)c5)cnn34)ccc2s1 66101687 DKEBBLIFLXAXCF-HNNXBMFYSA-N 444.568 4.259 0 1 IIAF CN(C)CCNC(=O)c1cc(-c2ccccc2)sc1NC(=O)Nc1ccc2[nH]ncc2c1 66262783 VXIKSQKTIPKASH-UHFFFAOYSA-N 448.552 4.227 0 1 IIAF CC(=O)N1CCN(c2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3ccco3)n2)CC1 82165728 PEVWSRSPMRKPLG-UHFFFAOYSA-N 429.480 4.036 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2ccoc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187147 UTMIEYSOXMXASK-FQEVSTJZSA-N 434.519 4.364 0 1 IIAF C[C@@H]1CN[C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@@]2(O)C1 119288908 ZHFCFFSSVSIEIR-KQOGBDPCSA-N 431.661 4.338 0 1 IIAF in-man O=C(C[C@H]1CCOC1)N1CCC(Oc2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 166066940 JDRLXGZYCYBEMH-LJQANCHMSA-N 449.551 4.031 0 1 IIAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](COCC4CC4)c4ccccc4)ncc23)no1 261162816 REMJWRNIUBGUOB-HXUWFJFHSA-N 432.484 4.211 0 1 IIAF COC(=O)c1ccc(Oc2ccc3nc([C@H](C)Sc4nc(N)cc(O)n4)[nH]c3c2)cc1 586962655 UJOFWFQXCIGHDM-NSHDSACASA-N 437.481 4.073 0 1 IIAF O=C(O)c1cc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2cc1F 587170311 OCHOZDYIMCTWAC-UHFFFAOYSA-N 435.433 4.069 0 1 IIAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587202210 GPCRBNJUFLDGAP-OAQYLSRUSA-N 443.459 4.236 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc3c(cc2nc1O)OCCO3 587586553 KOQGLUYYIAVGCR-ZJSXRUAMSA-N 443.411 4.120 0 1 IIAF COC(=O)c1ccc([C@]2(c3cc[nH]c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587590264 SBQCKJUUKBSGCI-BKMJKUGQSA-N 441.439 4.412 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc3cnc(Br)cn23)N1 587679731 GPOJRZRDWLKZHO-BCTVWOGZSA-N 440.114 4.017 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)C(F)F)cc2)N1 587721535 WLYOQRUYMUVTEK-MGNBDDOMSA-N 448.304 4.382 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OC(F)(F)C(=O)O)cc2)N1 587723029 UUXWHXAMSIEITJ-FVMDXXJSSA-N 430.220 4.268 0 1 IIAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587812282 ZFTFUBHWIRVTJS-ZNLKAECVSA-N 436.321 4.485 0 1 IIAF COC(=O)[C@@H](Cc1cccc(Cl)c1)NC(=O)c1coc(-c2ccc(OC)c(OC)c2)c1 621430546 YMTCDWMHOTWGQQ-GOSISDBHSA-N 443.883 4.131 0 1 IIAF CCOC(=O)Nc1ccsc1[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962702141 LECISIWNBDOTTD-UONOGXRCSA-N 432.395 4.163 0 1 IIAF CCOc1cc(OC)ccc1[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962720545 UQSIUUMLYCJMTI-YLJYHZDGSA-N 427.394 4.114 0 1 IIAF CCCCCc1ccc(/C=C/C(=O)Nc2cccc3c(=O)cc(-n4cnnn4)oc23)cc1 1772650594 UZYOEXTZSUWONH-BUHFOSPRSA-N 429.480 4.153 0 1 IIAF Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CCc1c(C)[nH]c2ccccc12 1857646312 QZXHGKNMUZVNRV-UHFFFAOYSA-N 430.508 4.393 0 1 IIAF C[C@H](Cc1nc(=Nc2ccc(F)c(Cl)c2)s[nH]1)NC1CC(C)(C)NC(C)(C)C1 1857769940 DXKOZFWOXNJFSB-GFCCVEGCSA-N 426.005 4.326 0 1 IIAF CC=C(C)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)C1CCCCC1 2356321520 WANDESKVBBCUPT-OFVILXPXSA-N 442.508 4.143 0 1 IIAF C[C@H]1CCC([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)=NC1 2356672924 BWSCLSWTOMDYAV-ZSPJOBIPSA-N 429.645 4.375 0 1 IIAF CC[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@]5(OC(C)=O)C[C@@]4(CO5)[C@H]3CC[C@@]21C 2356762707 ODKKQQNHCONUGL-ZDAXCNOPSA-N 432.557 4.046 0 1 IIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1 772831 YRVFTOUIQHESCW-ZCYQVOJMSA-N 448.494 4.294 0 1 IIAF CCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 4049865 VDAAOTZWJVCMTO-ICSRJNTNSA-N 431.330 4.466 0 1 IIAF COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@H]1CCCN1Cc1ccc(F)cc1 13820607 QMFFLCVFHSNHOX-CQSZACIVSA-N 427.303 4.241 0 1 IIAF O=C(N[C@H](CO)c1ccc(F)c(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 14959263 UAVINMGWYRSLQG-HXUWFJFHSA-N 442.853 4.467 0 1 IIAF CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 36248224 JNVDPIPWLMZECZ-KRWDZBQOSA-N 427.495 4.193 0 1 IIAF in-vitro Cc1cccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)c1 38147532 UYYIDOZWUDXOBN-XFAFFCHDSA-N 436.571 4.260 0 1 IIAF C[C@@H]1C(=O)N([C@H](C(=O)NCC2CCCCC2)c2ccccc2)[C@H]1C(=O)OCc1ccccc1 40548097 TXRQESYWCLCPTM-IEXUWNMDSA-N 448.563 4.015 0 1 IIAF CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(=O)c4ccccc4o3)cc2)C1=O 40934464 MNBLJFHVZJFNOS-JAIQZWGSSA-N 435.457 4.059 0 1 IIAF COc1cccc(Sc2ccc(Sc3ncn[nH]3)nc2C(=O)Nc2nccs2)c1 43067474 JYZRFQGUIUNSKZ-UHFFFAOYSA-N 442.551 4.220 0 1 IIAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21 64539398 MKHIWRPHVPOJRQ-UHFFFAOYSA-N 433.527 4.204 0 1 IIAF Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC[C@H](C)C(=O)S3)c(Br)c1 66167164 UGZLJTSVUVWMNC-NSHDSACASA-N 441.372 4.239 0 1 IIAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1 84652258 OPWIMESOOZSXGC-UHFFFAOYSA-N 437.507 4.322 0 1 IIAF NS(=O)(=O)c1ccc(N2N=C(c3cccc(O)c3)C[C@H]2c2ccc(Cl)cc2)cc1 103181849 YMGHFUSQEAPOBM-NRFANRHFSA-N 427.913 4.049 0 1 IIAF CC(C)(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 103206429 WTCVZKZYBRBXRP-UHFFFAOYSA-N 439.534 4.306 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCOC4=O)CC3)cc12 114712693 NDMQTJPISPBYBM-IYBDPMFKSA-N 430.574 4.405 0 1 IIAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCCCC3)c2cn1 117693405 ZUUXXQZUHHHBPS-UHFFFAOYSA-N 442.571 4.423 0 1 IIAF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccccc1 169348041 ZINAJZLZQYEGQO-HXUWFJFHSA-N 441.915 4.134 0 1 IIAF CCCC[C@H](CC)CNc1nc(N2CCC[C@@H](CO)C2)nc2cc(OC)c(OC)cc12 299880590 MNKQDLFBQIJQEC-ZWKOTPCHSA-N 430.593 4.484 0 1 IIAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1 586932290 ZSLNQSRHJQTVFE-UHFFFAOYSA-N 433.839 4.064 0 1 IIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Cl)c(F)cc4[nH]3)cccc12 586941264 ISWQQJORRRFCAN-UHFFFAOYSA-N 432.908 4.053 0 1 IIAF O=S(=O)(Cc1nc2cc(Cl)c(F)c(F)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950332 DQPMQXJRZHNDGG-UHFFFAOYSA-N 440.903 4.427 0 1 IIAF O=[S@](CCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1ccc(Br)cc1 586959670 LJRDYMSMEHAJNV-AREMUKBSSA-N 443.269 4.387 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cncc(C(F)(F)F)c4)[nH]c3c2)cc1 587115013 CXIVKRJBVRWJKA-UHFFFAOYSA-N 448.426 4.453 0 1 IIAF COC(=O)c1ccc(Oc2ccc3nc([C@]4(N)CCc5cc(OC)ccc5C4)[nH]c3c2)cc1 587246209 DUSNBLHHTNRNMY-SANMLTNESA-N 443.503 4.493 0 1 IIAF CCOC(=O)C[C@]1(Cc2cc(F)c(Cl)nc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587384613 GEDPIAMCEPZZRJ-FQEVSTJZSA-N 441.286 4.318 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCOc3ccc(I)cc31)O2 587387018 NRIDIZGVHWFNGH-LJQANCHMSA-N 435.261 4.215 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc3[nH]cc(C(=O)OCC)c(=O)c3c1)CC2=O 587488246 IEYLZDYJQJGAAU-VWLOTQADSA-N 435.476 4.244 0 1 IIAF O=C(O)COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br 587501319 IFDOALRTHKIRAJ-LJQANCHMSA-N 431.282 4.498 0 1 IIAF COc1cc(OC)c([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC 587525493 PEYSFJYFAOFSKK-VWLOTQADSA-N 440.492 4.317 0 1 IIAF CCOC(=O)C[C@]1(COc2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592810 HGLWXOFZTQXFLZ-ZEQKJWHPSA-N 448.471 4.433 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OC)c(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587725451 PWFUTXDZVWIOLA-YBTHPKLGSA-N 440.284 4.077 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(N3CCOCC3)nc2Cl)N1 587854280 SMRBWMLBLYRTLX-LKFCYVNXSA-N 446.773 4.158 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cnn(-c2ccccc2)c1N 587866069 DBPPLTGCEGNXLX-UHFFFAOYSA-N 441.413 4.424 0 1 IIAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(c4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1 1857585275 OFUDUMNDGCZARH-QFIPXVFZSA-N 439.515 4.277 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC4CCN(C)CC4)C=C3C)[nH]c2n1 2356605319 BDASBFXOOQKJLD-ZVDOUQERSA-N 425.621 4.047 0 1 IIAF CCO[C@H]1OC(C(=O)Nc2ccccc2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO 13635002 DQLRPWYRMDAROD-UDJSKEQPSA-N 449.503 4.181 0 3 IIAF CC(C)c1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4049793 KLNFQYJTNAANDZ-UKILVPOCSA-N 433.552 4.031 0 1 IIAF CCCCNC(=O)[C@H]1C(c2ccccc2OCC)=NO[C@H]1c1ccc(OC)cc1OC 4296628 PXWSZUVTDCNWPL-GMAHTHKFSA-N 426.513 4.111 0 1 IIAF O=C(O)C(=O)CC(=O)c1cccc(Cc2cc(Br)cc(Br)c2)c1 13674078 XTBXFLLMNDTHOU-UHFFFAOYSA-N 440.087 4.029 0 1 IIAF O=C(NC1CCN(CC2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 13835845 OBBYKKSLZDOMNB-BWKNWUBXSA-N 434.571 4.471 0 1 IIAF Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1 28887260 VAVZXPZGWYPIMQ-UHFFFAOYSA-N 449.526 4.347 0 1 IIAF O=C(NCc1ccccc1)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(F)cc2F)cs1 82192241 WPSRQKLCIFUYHR-IBGZPJMESA-N 439.491 4.151 0 1 IIAF CCOc1c2c(c(OCC)c3cc(C)ccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O 143726630 WKHDDOSPHNUEMZ-UHFFFAOYSA-N 433.460 4.373 0 1 IIAF CN1[C@H]2CC[C@H]1[C@H](C(=O)OC/C=C/I)[C@@H](c1ccc(Cl)cc1)C2 253862562 FKTFVZQHVASJNO-PLGJIXRNSA-N 445.728 4.398 0 1 IIAF CC[C@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1 299845103 LZLQWVSFCFCTJH-ACRUOGEOSA-N 443.551 4.479 0 1 IIAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)c1nc3ccc(O)c4c3c(c12)-c1ccccc1C4=O 586993451 IHDNWUNEHQDSDV-LFPIHBKWSA-N 435.501 4.195 0 1 IIAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3cc(Br)ncc3[nH]2)cs1 587019775 WCZLWUNNAMOGTH-UHFFFAOYSA-N 429.303 4.412 0 1 IIAF FC(F)(F)c1nc2ccncc2cc1-c1nc2cc(I)cnc2[nH]1 587115908 DSYWARFELYPVSI-UHFFFAOYSA-N 441.154 4.192 0 1 IIAF CCOC(=O)Cc1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1 587185209 ZJFULGICTNZFFX-CLFYSBASSA-N 432.261 4.444 0 1 IIAF COc1cc2c3c(c1)O[C@](Cc1ccc(N4CCOCC4)cc1)(c1ccccc1)[C@@H](C2)C3=O 587441131 DKCJTIOBZOEKSB-RBJSKKJNSA-N 441.527 4.417 0 1 IIAF CC(C)(C)OC(=O)c1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cn1 587660240 PNAMMJXTFVRJRA-UHFFFAOYSA-N 445.450 4.241 0 1 IIAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587702649 FDOTXCDDBRYUJN-DYZYQPBXSA-N 448.258 4.104 0 1 IIAF CCc1ccc([C@@]2(CN3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587774848 PNKYORCMGHYFIN-QMHKHESXSA-N 447.392 4.261 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cc4c(cc3nc2O)OCO4)N1 587777304 GVJIQLUAEPACPS-AYLIAGHASA-N 431.261 4.194 0 1 IIAF COc1cc2c(cc1OC)[C@@](C)(c1nnn(Cc3ccc(Cl)cc3)c1C)N(C)[C@H](C)C2 962629668 PPWSKTVULOHKFA-MYYSRTQBSA-N 440.975 4.445 0 1 IIAF COc1ccc(-c2cc([C@@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)on2)cc1 962697710 LVDHMGIQEAGHKS-IEBWSBKVSA-N 436.361 4.196 0 1 IIAF COC[C@]1(CCCNC(=O)OC(C)(C)C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962697818 BGEXCAJTMJGNLC-UZUQRXQVSA-N 438.609 4.336 0 1 IIAF O=C(C1CCN(c2cc(Oc3ccccc3F)ncn2)CC1)N1CCc2ccccc2C1 1772573839 OBLWLENBNRYSCO-UHFFFAOYSA-N 432.499 4.209 0 1 IIAF Cc1nc(C(=O)NCCCCCNC(=O)c2ccccc2O)cc2c1[nH]c1ccccc12 1857612552 CQBLNYYSRWDRLK-UHFFFAOYSA-N 430.508 4.060 0 1 IIAF CC(C)CCn1cnc2c(NCc3cccc(Cl)c3)[nH]c(=N[C@H]3CC[C@H](N)CC3)nc21 1857761453 GWJQYQGLRVOJOV-WGSAOQKQSA-N 442.011 4.242 0 1 IIAF COc1c(O)cc2c(c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@@H](C)[C@H](C)C2 2356560481 ZZDKXULUVXNEDJ-XAAFQQQXSA-N 444.480 4.246 0 1 IIAF N=C(NCCCc1c[nH]cn1)NCC[C@@H](c1cc(Cl)cc(Cl)c1)c1ccccn1 13816140 IKUJLRABEABAKF-IBGZPJMESA-N 431.371 4.380 0 1 IIAF O[C@](CCCN1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)C1CCCCC1 29566672 DFJIEXYUBMAVDS-DEOSSOPVSA-N 430.543 4.125 0 1 IIAF O=C(c1cncc(SCc2ccccc2)n1)n1nc(O)c2cc(Br)ccc21 40848886 QTJZOWVNQPVQMG-UHFFFAOYSA-N 441.310 4.275 0 1 IIAF O=C(NCc1ccccc1)O[C@H]1CNCC[C@@H]1c1ccc([C@H](O)Cc2ccccc2)cc1 45167275 SQXSBOVBWPUTKN-CYXNTTPDSA-N 430.548 4.335 0 1 IIAF Cc1ccccc1-c1nnc(Cc2nn(Cc3ccc(Cl)nc3)c(=O)c3ccccc23)o1 64436403 OVLANFKGKNHYQP-UHFFFAOYSA-N 443.894 4.442 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2cc(Cl)cc3c2O[C@@H](C(F)(F)F)C(C(=O)O)=C3)cc1 66066616 SRZRYXSPNGRFHP-MRXNPFEDSA-N 447.818 4.170 0 1 IIAF CC(C)c1ccc(S(=O)(=O)n2cc(N3CCN(C)CC3)c3ccc(Cl)cc32)cc1 66251483 AJQQBSCDJFVVMQ-UHFFFAOYSA-N 431.989 4.407 0 1 IIAF COc1ccc(Oc2nc(NCc3cc(OC)ccc3OC)nc(N3CC=CCC3)n2)cc1 82066781 ZOJAYERJRVBGSQ-UHFFFAOYSA-N 449.511 4.068 0 1 IIAF O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873892 AREGPFIQHJFWAX-GKRYNVPLSA-N 440.587 4.347 0 1 IIAF O=C(Cc1nc2ccccc2[nH]c1=O)Nn1c(-c2ccc(Cl)cc2)csc1=S 103272701 SLYUGTGEPVVRKO-UHFFFAOYSA-N 428.926 4.149 0 1 IIAF Cc1cc(-n2c(SCC(=O)NC3CCCCC3)nc3nnc(C)c-3c2N)ccc1Cl 103618120 ATBITESHZQPASM-UHFFFAOYSA-N 444.992 4.161 0 1 IIAF C[C@H](Nc1nc(-c2ccc(N3CCOCC3)cc2)cc2c1C(=O)N(C)CN2)c1ccccc1 115626619 KCDMOVTVRIOIAJ-SFHVURJKSA-N 443.551 4.213 0 1 IIAF COc1ccc([C@@H]2C(C(=O)OC/C=C/c3ccccc3)=CN=C[C@@H]2C(=O)O)cc1Cl 169727744 VOCNYHMOYGBBEA-HMPIKURDSA-N 425.868 4.358 0 1 IIAF CC[C@H](C)COC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O 206827923 QLXHTGWBWQTYTG-KPZWWZAWSA-N 438.933 4.390 0 1 IIAF COCC(C)(C)CNc1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12 207623027 XFDVVDFFXYTUNO-UHFFFAOYSA-N 447.543 4.262 0 1 IIAF COC(=O)c1cccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586961214 QKCVCTYHQOLZQF-BEVDRBHNSA-N 439.537 4.044 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@H]3CSCN3C(=O)C(C)(C)C)nc2c1 587043972 WNYMRZBQMHDJKC-CYBMUJFWSA-N 440.363 4.122 0 1 IIAF CCOc1ccccc1[C@@](N)(c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1)C(F)(F)F 587091961 JZXXEITWRMQREE-GOSISDBHSA-N 427.810 4.166 0 1 IIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(OC(C)C)c(Br)cc2[nH]1 587229437 ATEGLRGUEKWPEZ-ZIAGYGMSSA-N 438.366 4.149 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cn(-c4ccccc4)nc1-c1cnn(C)c1C)[C@@H](C2)C3=O 587431731 LXHUFLSFDGIGQM-AVRWGWEMSA-N 426.476 4.079 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)c4ccccc4)c(OC)c1)[C@@H](C2)C3=O 587441456 TZWWIEUMNJGLFT-SIBVEZHUSA-N 430.456 4.454 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(C(=O)O)=COc2ccc(Br)cc21 587459242 NMGMQBNQOCEOSP-OAQYLSRUSA-N 445.265 4.329 0 1 IIAF COc1ccc([C@@]2(Cc3ccncn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587585722 HESOKECODRHYCK-ZEQKJWHPSA-N 440.455 4.291 0 1 IIAF C[C@]1(c2cc3c(s2)SCC(=O)N3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587619445 SMIBLJOKHHXAAR-LAUBAEHRSA-N 425.487 4.375 0 1 IIAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769831 OUVIGQURLGZCDB-LAJNKCICSA-N 431.305 4.174 0 1 IIAF O=C(O)CCc1cc(O)n(-c2ccc(Br)cc2OCc2ccccc2)c1O 587940568 MAFZITWTHGXIRW-UHFFFAOYSA-N 432.270 4.247 0 1 IIAF Nc1sc2c(c1[C@]1(c3cccs3)N[C@H](C(=O)O)Cc3cccc(F)c31)CCCC2 962896192 JGUFLSCIUXIVMX-OYHNWAKOSA-N 428.554 4.301 0 1 IIAF CN1CCc2c(Br)cccc2[C@@]1(CNC(=O)OC(C)(C)C)c1ccc(O)cc1 963289298 LYNSAOYSVUPGAJ-JOCHJYFZSA-N 447.373 4.411 0 1 IIAF Cc1cccc2c1[C@H](c1ccnc3nccnc13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903728 FMVKCHGPRUSEJU-IERDGZPVSA-N 434.496 4.059 0 1 IIAF Cc1cc(C)c2c(OCCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)nsc2n1 1772600834 JOFJHDBWCIAMTF-UHFFFAOYSA-N 444.988 4.469 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]2(O)C[C@@H](C)CN[C@H]12 2356662654 AJHVXDUWQGSHRL-UHOLZGPWSA-N 428.661 4.224 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206275 TVHZONBQYFRHNB-OACQNMCBSA-N 438.330 4.291 0 1 IIAF Cc1ccc(S(=O)(=O)NCCCC[C@@H](CCCc2cccnc2)CCC(=O)O)cc1 13730342 YCTQSHYLYBXRHR-FQEVSTJZSA-N 432.586 4.343 0 1 IIAF O=C1CCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927462 WWVCDGBLRMRJOM-OAQYLSRUSA-N 428.523 4.058 0 1 IIAF O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)c1cccc(Br)c1 40421308 AHLPIFAYJYQNTQ-UHFFFAOYSA-N 425.242 4.058 0 1 IIAF COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1 43171007 YYPVGQBXTJNGFW-UHFFFAOYSA-N 432.480 4.267 0 1 IIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c[nH]nc1-c1ccc(SC)cc1 73129460 MGKZEMZFKPZQQX-UHFFFAOYSA-N 441.553 4.160 0 1 IIAF CCN1CCN(c2nc(C)cc(NCCCNc3ccnc4cc(Cl)ccc34)n2)CC1 84739069 ZBLCEIBNOOBMTF-UHFFFAOYSA-N 439.995 4.043 0 1 IIAF COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(C)cc2)C[C@H]3C(F)(F)F)cn1 96922562 RBBDAFAPTRTTSP-MSOLQXFVSA-N 445.445 4.185 0 1 IIAF CC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@@H]1C5 100880129 BEVXSLFDRXFERL-OAHAWELDSA-N 430.548 4.209 0 1 IIAF CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2cccc(F)c2)C3)cc1 101283360 CAQVRWUZDHOHIG-USCONSEESA-N 446.544 4.041 0 1 IIAF CN1CCN(Cc2cnc(Oc3ccc4c(c3)CC[C@H](c3ccccc3)O4)s2)CC1=O 145568689 WUKMYYQBWDNDPQ-OAQYLSRUSA-N 435.549 4.276 0 1 IIAF O=C(O)c1ccc(C2(NC(=O)[C@H]3C[C@H]4C[C@H]4N3Cc3ccc(C(F)(F)F)cc3)CC2)cc1 147623119 YYFXPHNRFOKRDQ-NSISKUIASA-N 444.453 4.172 0 1 IIAF CNC(=O)C1=C(C)[C@@H]2Sc3ccccc3N=C2[C@@H](C(=O)NC)[C@@H]1c1ccccc1Cl 169720526 KTOKZQQZWMYQTB-DYXWJJEUSA-N 439.968 4.109 0 1 IIAF COc1n[nH]c(-c2cc(C(=O)N3CC(F)(c4ccc(C#N)cc4)C3)c(C)cc2C2CCC2)n1 219059021 ALBJMNFGXZLIEW-UHFFFAOYSA-N 445.498 4.249 0 1 IIAF COc1ccc(-c2nc([C@@H](C)Sc3nc(N)cc(N)n3)c(C)s2)cc1OCCF 224698375 PLRSHXVGFPURIR-LLVKDONJSA-N 435.550 4.283 0 1 IIAF in-vitro Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(N2CCOCC2)cc1 299845539 DRSXSVOVNDYZLU-BWKNWUBXSA-N 448.611 4.147 0 1 IIAF FC(F)(F)Oc1cccc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587188469 TZXNZTMYRDKAHE-UHFFFAOYSA-N 444.154 4.381 0 1 IIAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3c(F)cnc(Br)c3[nH]2)c1 587203978 SSDXHBVQLLBUFG-UHFFFAOYSA-N 434.269 4.377 0 1 IIAF CCn1cc(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587722701 SOEAKYCSZLMLPS-GIGQVBGESA-N 444.295 4.381 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(NCc3ccccc3)nc2)N1 587752165 CGEXDZBMVWAHNK-XCLFUZPHSA-N 427.321 4.614 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CSc2nnnn2-c2ccccc2)N1 587848536 XEWISGVHIIQTPW-HXPMCKFVSA-N 448.365 4.106 0 1 IIAF COc1ccc([C@]2(CCCCC(=O)O)NCCc3cc(C)c(F)cc32)c(OC)c1OC 962088232 DJUSDFXRKVEHAN-DEOSSOPVSA-N 431.504 4.194 0 1 IIAF C[C@@]1([C@H](N=O)C(=O)Nc2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962960576 SMOMOPORLZBPGU-TZIWHRDSSA-N 447.457 4.346 0 1 IIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1[C@H](C)COC 962983736 DLVGZFJNKGHONT-VOIUYBSRSA-N 445.943 4.339 0 1 IIAF Cc1cc2c(cc1O)[C@@](C)(CC(=O)c1ccc(Cc3ccccc3)cc1)N[C@H](C(=O)O)C2 963524456 LBXNDXIJKSDHIS-WNCULLNHSA-N 429.516 4.379 0 1 IIAF Cc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@H]2Cc2ccc(C(F)(F)F)cn2)c1 1772571507 JZZVVOYXYUGHND-KXBFYZLASA-N 429.446 4.131 0 1 IIAF COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNC[C@H]1CC(=O)N1 1857758933 YLXAVKAGODUILD-OAQYLSRUSA-N 446.547 4.236 0 1 IIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC3CC3)C[C@H](c3ccc(F)cc3)N12 2356607813 RWXSJUDIIKQNOG-LKDDOFHYSA-N 433.527 4.404 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@H](C(C)=O)[C@@]12C 2356651055 ATLKEQLPGRQWQA-MMEOPNOASA-N 430.585 4.118 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)c2cc3ccc(=O)oc3cc2OC1(C)C 2356781531 IUKIVKHFEGKFJN-SKOKVVANSA-N 428.481 4.472 0 1 IIAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@H]2CCCCN2C(=O)CCc2ccccc2)on1 61896078 JXTBWQROWIDWAC-HXUWFJFHSA-N 447.491 4.342 0 3 IIAF Cc1ccc2nc3n(c(=O)c2c1)-c1cc(Cl)ccc1C(=O)N[C@@H]3Cc1ccc(O)cc1 61949261 HACXXUOAKOUNSO-HXUWFJFHSA-N 431.879 4.080 0 3 IIAF O=C(O)c1cccnc1N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)CC1CC1 13832829 TYTPFTUWWYOOMZ-UHFFFAOYSA-N 426.480 4.044 0 1 IIAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4c(Cl)cccc43)CC1)C(=O)C2 27308270 XYMZUAVUJDKWRB-WAIKUNEKSA-N 434.001 4.426 0 1 IIAF COCC(COC)NCc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12 28948020 AKBFVFJQOIVWMW-UHFFFAOYSA-N 441.963 4.003 0 1 IIAF O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)C[C@H](c2ccc(F)nc2)CC1 49047303 HASLRSOJAVCZLP-GOSISDBHSA-N 434.467 4.435 0 1 IIAF Cc1ccc(C(=O)NC2CC2)cc1-c1cc2c(C)nn(-c3c(F)cccc3F)c2n(C)c1=O 49087724 NISZJNAEAPTRHA-UHFFFAOYSA-N 448.473 4.178 0 1 IIAF CN(C(=O)Cc1ccc(F)cc1Cl)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1 71334763 JBMADIMRIMXVLO-MRXNPFEDSA-N 428.891 4.077 0 1 IIAF CN1c2ccc(-c3ccccc3)cc2[C@@H]2[C@@H](CCN2C(=O)c2ccc3c(c2)OCO3)[C@H]1CO 95877832 IFECSGOFXIPRIE-CLLDFNAGSA-N 442.515 4.096 0 1 IIAF COc1cc(/C=C/C(=O)Nc2ccccc2N)ccc1OCC(=O)Nc1ccccc1F 96938640 ZICACSFBFRTFFS-ACCUITESSA-N 435.455 4.086 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@@H]2CC[C@@H]1CC(S(=O)(=O)c1ccccn1)C2 100067762 WYCGDOXAJCYGEC-HZPDHXFCSA-N 439.459 4.102 0 1 IIAF CCCCO[C@@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@]1(C)OCCCC 103183517 DSNLCBAXISCKKS-CTNGQTDRSA-N 438.956 4.030 0 1 IIAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(N)c(F)c2)CC1 118200448 PUYFXUDMIRMZMS-AWEZNQCLSA-N 438.469 4.478 0 1 IIAF O=C(c1nc2ccccc2n1CC(F)(F)F)N1CC(c2nccnc2-c2ccccc2)C1 140225954 QNQDPFLZQRGMJD-UHFFFAOYSA-N 437.425 4.295 0 1 IIAF CN1Cc2ccc(NC(=O)N[C@H]3CCOc4cc(OC(F)(F)F)ccc43)cc2NC1=O 144439158 HSVIFGARLKQUOK-HNNXBMFYSA-N 436.390 4.208 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ncc(OCCC4CC4)cc3F)C2)cc1 169709220 RSNYWYUVUKEGDR-KKSFZXQISA-N 427.520 4.254 0 1 IIAF COc1ccc(CC[C@H](O)[C@@H](C(C)C)[C@H](O)CCc2ccc(OC)c(OC)c2)cc1OC 299846471 SCMACICRJUSLGK-ACWUQQCTSA-N 446.584 4.280 0 1 IIAF COc1cc(-c2nc3cc(Br)c(F)cc3[nH]2)ccc1OCC(=O)NC(C)C 587227078 YKIQVIUUJNKJQE-UHFFFAOYSA-N 436.281 4.044 0 1 IIAF O=C1c2ccc(O)cc2OC2(CCN(c3ccc(Cl)nn3)CC2)[C@H]1c1ccc(F)cc1 587327374 FTLBOEDUVPDTBU-NRFANRHFSA-N 439.874 4.373 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(Br)cc2F)CC(=O)c2cc(C)cc(N)c2O1 587382167 PDTMJLVXTCVEHF-FQEVSTJZSA-N 436.277 4.293 0 1 IIAF C[C@@H](NC(=O)OCc1ccccc1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660750 SNGWWSFHUUHVRB-MRXNPFEDSA-N 445.450 4.158 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(C(=O)O)Oc3ccc(Cl)cc32)N1 587693866 FMRDWKYEELFRHH-ZRNGKTOUSA-N 438.680 4.380 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(OC(F)(F)F)ccc12 587719370 LGRZBENDKCBRIB-CQLKUDPESA-N 445.210 4.217 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(C)(C)N2C(=O)c3ccccc3C2=O)N1 587760535 KWMZRYRCTLFMDV-ADLMAVQZSA-N 431.305 4.238 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587765435 CHZDFJBZLSPZGD-LYZPMTLISA-N 425.342 4.490 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1 587766221 FXENUPGETKTBBV-ATJVKFFOSA-N 425.342 4.347 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCN2CCOCC2)(c2ccccc2)N1 587777052 YVWASEDSBUSHAU-AOMKIAJQSA-N 433.365 4.088 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587807592 LZCZHRHYEMFANP-LEXZLQQCSA-N 432.333 4.492 0 1 IIAF Cn1c([C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)nc2cc(Cl)ccc21 962706928 JXNJFNQIDPWVGT-HNAYVOBHSA-N 441.812 4.247 0 1 IIAF COc1ccc2c(c1)[C@@]1(C=CN2C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186349 SSNSUXKCSLSFNC-MGPUTAFESA-N 438.833 4.173 0 1 IIAF COC(=O)CSc1nc2ccccc2cc1[C@@H]1N[C@@H](C)Cc2c(OC)ccc(OC)c21 963606569 IIHQWLNDACGSRV-PSLXWICFSA-N 438.549 4.141 0 1 IIAF CC(=O)Nc1ccc(Nc2nc3[nH]ccc3c(=Nc3ccccc3P(C)(C)=O)[nH]2)cc1 1857592889 CNTZRYGAFOZZCJ-UHFFFAOYSA-N 434.440 4.073 0 1 IIAF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@H](O)CC3=C[C@@H](O)[C@]12O 2356616242 SYIBODKBOJFRIS-SILZSONISA-N 446.672 4.469 0 1 IIAF C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356756637 XQFVJXYKFNOAAJ-VGSBPQHJSA-N 440.628 4.257 0 1 IIAF Cc1nc(N2CCOCC2)c2c(C)c(C(=O)N3c4ccc(F)cc4CC[C@@H]3C)sc2n1 753831 OLAOLKKGHIHCSM-ZDUSSCGKSA-N 440.544 4.265 0 1 IIAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1 776973 YGZAUGXSUGGSKA-RTBURBONSA-N 440.471 4.198 0 1 IIAF CC(C)(Oc1ccccc1O)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 3775976 KIDJMYVMUSQSMP-WBWTVWGBSA-N 427.497 4.486 0 1 IIAF CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccn3C)CC2)cc1 13444615 CJXQVUBYAQWRHD-UHFFFAOYSA-N 425.573 4.015 0 1 IIAF Cc1[nH]c2ccccc2c1C1=C(c2c(C)n(CCCN(C)C)c3ccccc23)C(=O)NC1=O 16052741 OHIVGFJSFMOMNC-UHFFFAOYSA-N 440.547 4.258 0 1 IIAF in-vitro CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 18055543 BNJIOKAISNYAPF-WDXRGRCHSA-N 431.964 4.010 0 1 IIAF CCc1ncnc2cc(OC[C@@H](O)CNC(C)(C)Cc3cc4ccccc4[nH]3)c(OC)cc12 28127704 BHILSLXDFGXTIZ-IBGZPJMESA-N 448.567 4.033 0 1 IIAF CCc1nc(-c2ccc(OCC[C@@H](C)CCN3CCN(c4ccncc4)C3=O)cc2)no1 28521278 JQPXDPNYNDNAMJ-SFHVURJKSA-N 435.528 4.431 0 1 IIAF Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc(-c2ccccc2)cc1 45286266 LLQDYJGVVIZDCK-UHFFFAOYSA-N 445.415 4.397 0 1 IIAF COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2COC(=O)CC(C)C)ccc1O 49088099 VOGRFGIBINTSKJ-XHNVNVPESA-N 444.524 4.251 0 1 IIAF Cc1nc2nc(C(=O)N(C)Cc3ccco3)cn2c(-c2ccc(Cl)cc2Cl)c1CN 58591786 FFIPQPHIKAFYCA-UHFFFAOYSA-N 444.322 4.335 0 1 IIAF COc1c(F)c(F)cc2c(=O)c(-c3nnc(S)n3-c3cccc(C)c3)cn(C3CC3)c12 64559417 BNAIRGXWHGOHEQ-UHFFFAOYSA-N 440.475 4.468 0 1 IIAF CC(C)=CC(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 85989718 BOMPXBBNKNYVGU-DHIUTWEWSA-N 428.481 4.472 0 1 IIAF biogenic Cc1cnc(NC2CCCC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 89469417 KLRFAALPECJJGO-HXUWFJFHSA-N 439.947 4.251 0 1 IIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)Cc1ccccc1 95708303 NIUKXYPSENZWPA-FHAGJXEFSA-N 449.595 4.001 0 1 IIAF Cc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@@H]3C4=NNC(=O)CN4C=N[C@H]32)cc1 98085512 PBXOKFIPZHOPGR-AHWVRZQESA-N 433.515 4.113 0 1 IIAF CCC/N=c1\c(NS(=O)(=O)c2ccc(Br)cc2)c(O)oc2ccccc12 102610495 DNEULGNEXHNAIU-SILNSSARSA-N 437.315 4.012 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 140435951 LYRMWFOTQYRZNC-OTNCWRBYSA-N 432.451 4.140 0 1 IIAF C/C=C/C(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OC)O[C@@H]1C 145724804 AZXSGNHTAKIBNL-QOGZCOGTSA-N 426.509 4.036 0 1 IIAF biogenic Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc3cnccc23)c2cc[nH]c2c1=O 146464353 OQVBMGNMXQLMDR-UHFFFAOYSA-N 445.500 4.278 0 1 IIAF Nc1cc(C(=O)O)cc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)c1 169291045 VIXIEDYNABQQSH-UHFFFAOYSA-N 442.471 4.244 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1cc(F)ccc1F 203325985 INLJIUWMAAWDBT-IBGZPJMESA-N 426.419 4.290 0 1 IIAF COc1cc(F)ccc1-c1nc(Nc2cccc(C[S@](C)(=O)=NC#N)c2)ncc1F 206895454 PMIUHCUGSNZOBV-PMERELPUSA-N 429.452 4.253 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cccc(F)c1 261190535 YZAQLRZKFSMMAA-SFHVURJKSA-N 428.847 4.496 0 1 IIAF CC(=O)NC1=NN(C(C)=O)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1 299820275 CYYWJQYFDAJKLO-HXUWFJFHSA-N 439.928 4.194 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(Br)cc2[nH]1 586934920 CTRPXKVOISLGIB-OAHLLOKOSA-N 440.388 4.098 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc4ccccc4n1S(=O)(=O)c1ccccc1)[C@@H](C2)C3=O 587448342 IIUGBZMTSCNHDK-UQBPGWFLSA-N 445.496 4.376 0 1 IIAF CC(=O)Nc1cccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587572136 OALPPFWEJGEJNB-NCXNDVEFSA-N 444.487 4.283 0 1 IIAF CCOC(=O)COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587590667 ACWTVUPQARFSRZ-DHLKQENFSA-N 434.444 4.211 0 1 IIAF Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(Cl)nc12 587708032 XNBIEZNNKVXYKM-HWPZZCPQSA-N 436.712 4.182 0 1 IIAF CCOC(=O)C[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806272 HFSNNGMFQGVXRR-YEJXKQKISA-N 436.321 4.328 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(C(F)(F)F)nc2ncnn12 587864715 JSOOSHZJYKEAQB-UHFFFAOYSA-N 442.323 4.413 0 1 IIAF O=C1[C@H]2CN(Cc3ccccc3)C[C@H]2CN1c1cccc2c1cnn2-c1ccccc1F 653850821 MNFGXJGJVQMIQT-FPOVZHCZSA-N 426.495 4.259 0 1 IIAF C[C@@H]1CC[C@]2(CN1Cc1ccccc1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962626761 CJFFCDHIRUEDDC-PGMDNKBISA-N 429.564 4.213 0 1 IIAF CCOC(=O)c1c[nH]c2ccc(-c3ccc(OC)cc3)cc2c1=NCCCn1ccnc1 1857542974 FLMZMOUBXBOREE-UHFFFAOYSA-N 430.508 4.208 0 1 IIAF COc1cccc(NC(=O)COc2ccc(-c3nc(O)c4ccccc4n3)cc2OC)c1 1857576835 VAPGGBUFYLSXAH-UHFFFAOYSA-N 431.448 4.037 0 1 IIAF COc1ccc2c(=O)c(OCCCN3CCCC3)c(-c3ccc(OC)c(OC)c3)oc2c1 1857653020 VDZQKGGJILMIAU-UHFFFAOYSA-N 439.508 4.351 0 1 IIAF COc1ccc(CN2CCN(c3ncc(C(=O)Nc4ccc(Cl)cc4)o3)C2=O)cc1 205219048 HEXHLPMJAQNPKL-UHFFFAOYSA-N 426.860 4.031 0 3 IIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@@H](C)CN(C)C 773156 RNGHQODBKOAGHU-PRPYNDMISA-N 447.938 4.036 0 1 IIAF CCc1ccccc1NC(=O)CSc1nc2[nH]nc(C)c2c(=N)n1-c1cccc(C)c1 8583951 WWRBHWGZTAVGHM-UHFFFAOYSA-N 432.553 4.138 0 1 IIAF C[C@@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1c1nccc(C(F)(F)F)n1)OCO3 29568127 GSWOHJMELNOSOD-GFCCVEGCSA-N 441.413 4.010 0 1 IIAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)OC(=O)C=C[C@@]21C 31161335 TYKXJXKTHLDLER-KYFMMTOZSA-N 440.536 4.068 0 1 IIAF biogenic O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)c1ccc(Br)s1 58511460 JNXSTHFEQMMEPV-INIZCTEOSA-N 443.432 4.406 0 1 IIAF CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccco3)c(-c3ccco3)nc2n1 73197292 YDKOUYRZFYPLEM-UHFFFAOYSA-N 436.472 4.087 0 1 IIAF COc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCc3ccccc3C2)cc1 84636079 LIOVAXXMYYNFSF-UHFFFAOYSA-N 431.517 4.034 0 1 IIAF Nc1c(C(=O)N2CCOCC2)sc2nc3c(c(C(F)(F)F)c12)CCc1ccccc1-3 103241933 MSHMAFCHIHATBM-UHFFFAOYSA-N 433.455 4.135 0 1 IIAF C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(N)=O)(c2ccc(F)cc2)OC1=O 114922770 AFCCRPMWCRFWJG-RBZFPXEDSA-N 435.293 4.262 0 1 IIAF COCCc1n[nH]c(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)c(C)cc2C)c1C 142895042 VGKSIHJIPWYNPB-UHFFFAOYSA-N 428.536 4.302 0 1 IIAF O=C(Nc1ccc(C(=O)N2CCC[C@]3(CCCCN3)C2)cc1)N1Cc2ccc(F)cc2C1 167397551 FWTGLTXUCDQPSN-RUZDIDTESA-N 436.531 4.122 0 1 IIAF COCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccc(C)cc5[nH]4)c3)c2C1=O 206066361 BFAHLEKCLVTWMH-UHFFFAOYSA-N 440.503 4.393 0 1 IIAF Cc1nc(NCc2nnc(C)s2)cc(OC[C@H]2C[C@@H]2c2ccc(-c3cccnc3)cn2)n1 219359346 PIRMCOIXKTYSAA-MOPGFXCFSA-N 445.552 4.197 0 1 IIAF CC(C)CC[C@H](O)[C@@H](C)[C@@H]1[C@@H](O)C[C@@]2(O)[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 255261558 QSUWZRXBAYTTIZ-LIZWOPGQSA-N 434.661 4.445 0 1 IIAF CC(C)(C)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2n1 586941888 DARLHEVBKWRABN-UHFFFAOYSA-N 427.357 4.083 0 1 IIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)C[C@H]2CCCC[C@@H]21 586957681 DIBODENIYOMWIV-KCXAZCMYSA-N 434.924 4.445 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c(Cc3csc(NC(=O)c4cccc(O)c4)n3)nc2c1 587019513 MITKTQSAACTBMA-UHFFFAOYSA-N 442.884 4.008 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cncc(Cl)c2[nH]1 587107801 LWZUKIWWFLEBPZ-ZDUSSCGKSA-N 430.839 4.156 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4c(F)ccc(F)c4OC)[nH]c3c2)cc1 587132396 FEXAWEYZVJQXKB-UHFFFAOYSA-N 445.447 4.326 0 1 IIAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c1 587147410 LQVMXBMMNOWCAG-UHFFFAOYSA-N 440.452 4.146 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cc(I)cnc2[nH]1 587235027 CGFQRDAQZGEWOW-VXGBXAGGSA-N 442.301 4.113 0 1 IIAF CCS(=O)(=O)c1ccc2nc(-c3ccc(NC(=O)Cc4ccccc4C)cc3O)[nH]c2c1 587240017 DXJQGQSUVDHPBA-UHFFFAOYSA-N 449.532 4.219 0 1 IIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587455656 PBLPDNXTYIHNDR-PBXQCXKZSA-N 428.440 4.207 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c(C(=O)O)cccc21 587492723 YHRRMZSAPOMZGQ-SANMLTNESA-N 428.440 4.496 0 1 IIAF O=C(O)C1=COc2ccc(Cl)cc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587552123 NQKZZYMQLAVMRI-WMZHIEFXSA-N 436.803 4.264 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=S)Nc3cccnc3)c(=O)c3ccccc23)c(O)c1 587669360 IXKRINLINDCHGQ-UHFFFAOYSA-N 445.548 4.255 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(I)o2)N1 587734239 RJUSAVMJNBMMHY-JKYUHCHBSA-N 436.062 4.409 0 1 IIAF Cc1ccc([C@]2(CC(=O)CCCO)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587826008 JDUJAOZUVIVVPH-QRQCRPRQSA-N 434.349 4.406 0 1 IIAF COc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC[C@@H]1CO1 587834387 RCXLTVPMUZZXLZ-QOKQMOMRSA-N 436.321 4.172 0 1 IIAF CC(=O)CCCC[C@]1(c2ccccn2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962673336 UMNPQQIKLIHUEP-CLJLJLNGSA-N 431.536 4.121 0 1 IIAF Cc1ccc([C@@]2(c3ccccc3Br)NC[C@H]3CC(=O)N(C)c4cccc2c43)nc1 963023769 KWDMQQFLRMWJSG-GYCJOSAFSA-N 448.364 4.498 0 1 IIAF Cc1cc(CN2CCOCC2)ccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1 1857751893 JTOAKYPOVGNGDU-UHFFFAOYSA-N 426.520 4.136 0 1 IIAF CCn1ncc2c1[C@H](C)C[C@@H](N=c1nc3c(-c4cc(F)c(F)c(F)c4C)cccn3[nH]1)C2 1857752351 TVOYUVMENVQSAF-IUODEOHRSA-N 440.473 4.291 0 1 IIAF CSC=CC(=O)O[C@@H]1[C@@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356419831 GPUNHOUDJMZJFI-FCHUYYIVSA-N 444.505 4.303 0 1 IIAF CCC=CCC=CCC=CC=CC=C[C@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 2356512811 FTIGTMSREJDHKN-ACRUOGEOSA-N 437.602 4.087 0 1 IIAF C[C@H]1[C@@H]2[C@H](O[C@@]13CC[C@@H](C)CN3)[C@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356639108 FBBNBCYJERUAGT-WMANXITRSA-N 431.661 4.338 0 1 IIAF COc1cc([C@H]2Oc3c(c(OC)c(OC)c4c3oc3ccccc34)O[C@@H]2CO)ccc1O 2356857081 SGJYPKKJGHMZAM-IEBWSBKVSA-N 438.432 4.191 0 1 IIAF CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1 1534850 ACUBPBCHAVPOHH-UHFFFAOYSA-N 441.495 4.096 0 1 IIAF CCOC(=O)C[C@@H](NS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C)c1ccc(C)cc1 8831146 AQGBTEPRGSLZEK-HXUWFJFHSA-N 442.537 4.240 0 1 IIAF COc1ccc([C@H]2CC(=O)c3c(cc4c(c3O)[C@H](c3ccc(O)cc3)CC(=O)O4)O2)cc1 13382667 DNOIKCRYNMLUFP-PKOBYXMFSA-N 432.428 4.254 0 1 IIAF biogenic O=C(O)c1c(NS(=O)(=O)c2ccccc2NCc2ccncc2)ccc2c1CCCC2 14964549 JHYUCKZDTDDZKD-UHFFFAOYSA-N 437.521 4.072 0 1 IIAF O=C(Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 23360867 ZFPHIEDKJKNXOI-UHFFFAOYSA-N 428.576 4.222 0 1 IIAF CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2CO)c1 29038806 FUHMZLYVSKKESK-UHFFFAOYSA-N 432.592 4.055 0 1 IIAF O=C(OCCC1CCCCC1)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085473 POKUTHQXDKLKMN-IBGZPJMESA-N 440.496 4.189 0 1 IIAF COc1cc2nc(NC[C@H]3CCCO3)nc(NCCc3ccc(F)cc3)c2cc1OC 82137840 GSSKVQQCIIMGFR-QGZVFWFLSA-N 426.492 4.032 0 1 IIAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCc3cccc(F)c3)ncnc21 82184613 UILNXXLJAQOIMU-KRWDZBQOSA-N 446.530 4.060 0 1 IIAF O=C(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c2c1OCC1(COC1)CO2 116878974 JKFYCZMQKAASOL-UHFFFAOYSA-N 446.233 4.203 0 1 IIAF CCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CCC)c2)c1 169707302 ONNJQBINMMIPDZ-FQEVSTJZSA-N 446.551 4.355 0 1 IIAF CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCC)[C@H]1c1c(C)noc1CCc1ccccc1 169716054 REQVROPNOXACSN-FYYLOGMGSA-N 438.524 4.343 0 1 IIAF Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1cccc(C(F)(F)F)c1 198923247 BSMXSPNFSZCJRG-UHFFFAOYSA-N 441.456 4.092 0 1 IIAF COC(=O)C[C@@H]1Oc2ccccc2-c2cc(C)c3c(c21)C(=O)C(=O)N3Cc1ccccc1 299859488 XWKSWOSHWYWMPR-FQEVSTJZSA-N 427.456 4.388 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OCO4)C[C@H](C)O1 586968409 OAYPXLUVIDIUQP-KBPBESRZSA-N 449.536 4.141 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccccc1 587481057 LYEBTRMUOMSATF-UIOOFZCWSA-N 446.455 4.477 0 1 IIAF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(CO2)CC(=O)c2ccc3c(c2O1)CCCC3 587514336 NUGRGNPTAODIHX-VWLOTQADSA-N 427.541 4.459 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2CC3(C[C@H]2C1)Oc1ccccc1C(=O)[C@@H]3C(=O)c1ccco1 587594684 NOPITBIGLKPGCO-TWOQFEAHSA-N 437.492 4.370 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596385 OGZPGKMJLKQNRJ-BKMJKUGQSA-N 446.455 4.080 0 1 IIAF Cc1ccc2c(c1)[C@]1(CCCS2(=O)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610579 CVVVKPKMIBVUCN-QPPBQGQZSA-N 436.485 4.125 0 1 IIAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)O)cc1Cl 587658379 NYNJYNSJTSLUQX-UHFFFAOYSA-N 448.834 4.231 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@@H]2F)N1 587739078 SZMNMOHGOGWCIU-CILWKZBWSA-N 431.321 4.297 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1 587766225 FXENUPGETKTBBV-POLMBAAHSA-N 425.342 4.347 0 1 IIAF Cc1ccc2c(c1)[C@]1(N[C@H](C)Cc3ccc(F)c(Br)c31)C(C(=O)O)=CN2C 587776190 VPJBXHIZDZUKCQ-GTJPDFRWSA-N 431.305 4.093 0 1 IIAF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)cc(-c2cccc(F)c2)c1O 587946040 RRGWZBKFHLFGBT-UHFFFAOYSA-N 440.431 4.165 0 1 IIAF CCC(CC)[C@@]1(c2c[nH]c(C(=O)NCCOC)c2)c2ccc(F)cc2C[C@H]2CCCN21 963095816 DINCTFONHDETKJ-PXDATVDWSA-N 427.564 4.230 0 1 IIAF C[C@]1(c2ccc3cc(NC[C@H](N)C(=O)O)ccc3c2)NCCc2c(Cl)cc(Cl)cc21 963106248 KGNQIPLDWSSRTD-JTHBVZDNSA-N 444.362 4.380 0 1 IIAF Cc1cccc2c1[C@@](C)(c1c(Cl)cnn1C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963854379 PUFOLHSHWDDHDU-QRQCRPRQSA-N 433.936 4.282 0 1 IIAF O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)c2cccc(-n3cccn3)c2)CC(F)(F)C1 1772584468 OXRQMERATJJKGT-MRXNPFEDSA-N 444.869 4.262 0 1 IIAF COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(Cl)c3)cc2C(=O)O)cc1OC 1857537211 FONXTPRAHMZUFI-UHFFFAOYSA-O 440.903 4.207 0 1 IIAF COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1857559730 FBRYUVUAMCBMBV-XBLVEGMJSA-N 444.480 4.008 0 1 IIAF CCOC(=O)[C@@H](C)n1cc(-c2cccc3c2C(=O)c2ccccc2[C@]3(O)C(F)(F)F)cn1 1857575004 QGLASXHMGWAPAQ-MCMMXHMISA-N 444.409 4.017 0 1 IIAF O=C(NC1CC1)c1ccc(-c2cnc3cnc(-c4cnn(Cc5ccccc5)c4)cn23)cc1 1857617004 CLRYJSSCVDCFKR-UHFFFAOYSA-N 434.503 4.200 0 1 IIAF CCCCC[C@H](C[C@@H]1CC[C@H](C)C(=O)N(C)C=CCC(=O)O[C@@H](C(C)C)C(=O)O1)OC 2356409144 AOZCVYYAEZOYGW-IIZPIQPGSA-N 439.593 4.244 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@@H]2CC[C@@H]3C[C@@H]4CCC5(CCCC5)[C@@H]4N[C@@H]3[C@@H]2[C@@]2(O)C[N@@]12 2356632114 VYRBETHWZGNGRN-NHAWLOJNSA-N 434.624 4.332 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)C=C(C)C 2356683503 XAQHSTCVGOTLHK-YADHBBJMSA-N 426.465 4.393 0 1 IIAF Nc1c(C(=O)NCCC2=CCCCC2)sc2ccc(S(=O)(=O)N3CCCCC3)cc12 3048585 VKYACWGTHGWMMY-UHFFFAOYSA-N 447.626 4.278 0 3 IIAF aggregator CCCCNC(=O)[C@H]1C(c2ccccc2OCC)=NO[C@@H]1c1ccc(OC)cc1OC 4296630 PXWSZUVTDCNWPL-JTHBVZDNSA-N 426.513 4.111 0 1 IIAF COc1ccc([C@H]2CC(=O)c3c(cc4c(c3O)[C@@H](c3ccc(O)cc3)CC(=O)O4)O2)cc1 13382669 DNOIKCRYNMLUFP-IEBWSBKVSA-N 432.428 4.254 0 1 IIAF biogenic CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)n2C)CC1 13449392 VKPKXWTZHUMWST-UHFFFAOYSA-N 438.616 4.037 0 1 IIAF C[C@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@@H](C)N1 13758954 QFHHBHRTSRHQEF-GASCZTMLSA-N 439.922 4.454 0 1 IIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@H](CNCc2cccc(-n3cccn3)n2)C1 13782319 HEKIEZYPSOEEPQ-MRXNPFEDSA-N 444.366 4.216 0 1 IIAF CCCC[C@@H](CC)C(=O)Nc1ccc2cnn(Cc3ccc(-c4nnn[nH]4)cc3OC)c2c1 26484453 ICXZQEBOVRHGRL-MRXNPFEDSA-N 447.543 4.428 0 1 IIAF COc1ccc(CS[C@@H]2CC(=O)O[C@@H](C)CCC/C=C/[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1 27309843 ZRNAFRGYJDHEFT-DADGVEKRSA-N 434.598 4.107 0 1 IIAF O=C(Nc1cccc(C(F)(F)F)c1)Nc1cn(CCNc2ncnc3ccsc23)nn1 40872853 WYJOWCMPAGGKEI-UHFFFAOYSA-N 448.434 4.058 0 1 IIAF COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCCC3)c2cc1OC 40893383 TUDCKYDUSCUGGO-UHFFFAOYSA-N 425.577 4.066 0 1 IIAF COc1ccc(Oc2nc(NCc3cccc(OC)c3OC)nc(N(C)C(C)C)n2)cc1 82086463 IYKXRAMGJNGIGU-UHFFFAOYSA-N 439.516 4.146 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2cccnc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179545 NOIACRUEGPHTMQ-NRFANRHFSA-N 445.546 4.166 0 1 IIAF COc1ccc(S(=O)(=O)n2ccc3ccc(Cl)cc32)cc1NC1CCN(C)CC1 95580273 WPXVYWYYVFQYEP-UHFFFAOYSA-N 433.961 4.046 0 1 IIAF Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F 95585553 KROXVBWGZNSHHN-UHFFFAOYSA-N 430.486 4.276 0 1 IIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1)CC31CCN(CC2CC2)CC1 95865114 XSPPGFNEVWHKHO-VWLOTQADSA-N 445.607 4.469 0 1 IIAF COc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccc4c(c3)OCO4)cc2)c1 100108769 SBDAHCSXNULONN-BSRHZMJTSA-N 443.503 4.063 0 1 IIAF N[C@H](N=O)c1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2c1 587230165 AIZNVZWPJOGFOU-OAQYLSRUSA-N 430.468 4.176 0 1 IIAF Cc1ccc([C@]2(CCn3cncn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587579163 CGZLMPWELHDQHY-DHLKQENFSA-N 427.460 4.240 0 1 IIAF Cc1cc2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3nnnn3c2cc1C 587584841 BGXOFWYAXHUQEB-QPPBQGQZSA-N 438.443 4.303 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)N(CC1CCC1)c1ccccc12 587585666 FTPMYJKFCHKQLP-GJZUVCINSA-N 427.456 4.396 0 1 IIAF CCN1C(=O)[C@H]([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)C(=O)c2ccccc21 587766603 GLICZROMUQATRJ-QVEDNJKPSA-N 445.332 4.203 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812557 ZQXXKAZRBASION-RCDICMHDSA-N 448.332 4.381 0 1 IIAF CCOC(=O)c1ccc([C@]2(C3CCCCC3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963475058 ZRFCZVIJOSZZBH-LVXARBLLSA-N 437.536 4.300 0 1 IIAF CC(C)NC(=O)CN(C)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772573549 UTXCFZWWZBWILX-UHFFFAOYSA-N 446.429 4.038 0 1 IIAF CCC[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)NCCc1ccc(OC)c(OC)c1 1857616426 SWUWLQNCVJVTHB-FQEVSTJZSA-N 442.556 4.373 0 1 IIAF CC(=O)O[C@@H]1C[C@@]2(C)[C@H](OC(=O)c3ccccc3)C[C@H]1[C@@]2(C)COC(=O)c1ccccc1 2356557954 HQFCVAAMYQGEMK-KKAWSVTKSA-N 436.504 4.437 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NCC(C)(C)CO 771017 PENYSNHRGKJQCA-ILBGXUMGSA-N 446.547 4.465 0 1 IIAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@@H]2CCCC[C@H]2O)c1 773993 KPSCGZFWEQQPJR-NHCUHLMSSA-N 436.508 4.449 0 1 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055069 BPDFCFXCLFQRAJ-FNHZYXHNSA-N 425.287 4.111 0 1 IIAF C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381392 LRYRZYLRIPZOMM-OYDLWJJNSA-N 446.547 4.217 0 1 IIAF O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(C(=O)[C@H]2CCCCO2)CC1 12075701 TVWIRSDBJDRHJH-JOCHJYFZSA-N 433.508 4.241 0 1 IIAF Nc1ccc(S(=O)(=O)n2cc([C@@H]3CCN(Cc4ccccc4)C3)c3ccccc32)cc1 28526107 WABXECNSEHBCHO-HXUWFJFHSA-N 431.561 4.450 0 1 IIAF CCCC(CCC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1 40863837 PIHGHHLPHXABGM-LRJKXPEMSA-N 439.346 4.270 0 1 IIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5ccccc5o4)CC3)c2c1 45187385 CEULXHSCUGZVCK-VWLOTQADSA-N 431.536 4.277 0 1 IIAF CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]43C)[C@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 70454024 KYELXPJVGNZIGC-IZBYYPRASA-N 427.629 4.261 0 1 IIAF biogenic,in-vitro O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCCCC1)c1csc(-c2ccccc2)n1 82074377 QJGQOJVSOGEZHF-NRFANRHFSA-N 449.576 4.138 0 1 IIAF CC[C@H](C)Nc1ncc(C(=O)N(C)CC(C)C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82216611 FREKTSTWZKSPHY-HNNXBMFYSA-N 430.549 4.108 0 1 IIAF C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167888 UQGGGWPEJGYTIR-VGSWGCGISA-N 440.436 4.075 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccc(Cl)cc54)ccc31)[C@@H]1CC[C@H](C2)N1 96175338 UQHNHXSRDXCQFA-QAPCUYQASA-N 425.941 4.373 0 1 IIAF O=C(c1cc2ccccc2o1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1 115093912 VHUHJRFNZCOLES-DEOSSOPVSA-N 429.863 4.294 0 1 IIAF CCCOc1ccc(-c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)[nH]2)cc1 146916151 VGUFSTQSHKYPAY-UHFFFAOYSA-N 428.514 4.009 0 1 IIAF O=C1OC[C@H](c2ccc(F)cc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 165268571 YLQTTYPTOSGNDO-LJQANCHMSA-N 441.426 4.018 0 1 IIAF Cc1c(O)n(-c2ccccc2)c(=O)n1Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 169717600 UKPHPVCJROPARW-UHFFFAOYSA-N 432.263 4.188 0 1 IIAF Cc1ccc(Cn2c(Nc3ccc(OC(C)C)cc3)nc(=O)n(C(C)C)c2=O)cc1F 200520817 VXLKRVZZJMGIRW-UHFFFAOYSA-N 426.492 4.013 0 1 IIAF Cc1cc([C@](C)(O)c2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 261170670 SXPJOIPRMAEQFI-CXAHNHKCSA-N 428.536 4.171 0 1 IIAF O=C(Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccc(F)cc1)c1c(F)cccc1F 473083496 BVBQMPVDPCQHKO-UHFFFAOYSA-N 432.423 4.108 0 1 IIAF C[S@](=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1=N[C@H]1CC[C@H](N)CC1 473215478 PACOJBMJWAGWQD-HXMUGFDJSA-N 447.963 4.241 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2c(C)c(Br)cnc2[nH]1 587112302 HPTKJIVVNOKGHM-QGZVFWFLSA-N 441.251 4.447 0 1 IIAF CCS(=O)(=O)c1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1 587183915 LEEPEFVCFQCWTE-UHFFFAOYSA-N 446.697 4.282 0 1 IIAF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587201377 LINBVHDNAIKMBT-UHFFFAOYSA-N 440.548 4.203 0 1 IIAF COc1cc2c(cc1OC)[C@]1(C[C@@H]2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329897 AVWGHACUEAZDLQ-QXWFJRNPSA-N 435.451 4.206 0 1 IIAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517452 NHUPNIDOZFWHPJ-CLOONOSVSA-N 443.540 4.090 0 1 IIAF CCOC(=O)C[C@@]1(Cc2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573326 VXBQNSGVKHOPED-WIOPSUGQSA-N 436.435 4.428 0 1 IIAF C[C@@H](Nc1nc2ccccc2s1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660828 HEYMSVWPODBNRU-CQSZACIVSA-N 444.491 4.953 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(=O)c3ccnn3C)cc2)N1 587758277 IIPCEMUDEHTETP-ODXCJYRJSA-N 444.304 4.165 0 1 IIAF COc1ccc(Cn2cc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)nn2)cc1 587761146 SNDHIEKBPNXYGR-ZSEKCTLFSA-N 445.336 4.034 0 1 IIAF CCc1ccc([C@]2(CN3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587774847 PNKYORCMGHYFIN-MWTRTKDXSA-N 447.392 4.261 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCN2CCOCC2)(c2ccccc2)N1 587777054 YVWASEDSBUSHAU-OPAMFIHVSA-N 433.365 4.088 0 1 IIAF COc1cc2c(cc1OC)CN(CCn1cc(COc3cccc4ccccc34)nn1)CC2 653720236 DCNPSXCGJRDJLB-UHFFFAOYSA-N 444.535 4.086 0 1 IIAF O=C(Cc1cccc(Br)c1)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1 653723363 YFHFMKPDDDYUFN-UHFFFAOYSA-N 427.254 4.096 0 1 IIAF c1ccn2c3c(nc2c1)CCN[C@@]3(c1ccc(CN2CCSCC2)cc1)C1CCCC1 962987478 MLCIKVGPRLLMKT-AREMUKBSSA-N 432.637 4.463 0 1 IIAF COc1ccc2c(c1OC)[C@@](c1ccc(F)cn1)(C(C)C)N(C(=O)c1ccccc1N)CC2 963139688 KQAXRYSCOYTVJW-SANMLTNESA-N 449.526 4.418 0 1 IIAF CCC1(CC)C(=O)NCC[C@]12c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963841462 OZSYEOOIVUUTNB-CJAUYULYSA-N 444.572 4.153 0 1 IIAF O=C(c1c2c(nn1-c1ccccc1)CC[C@@H](NCc1ccc(F)cc1)C2)N1CCCCC1 1857557490 OMZGFFVAPHBNDW-OAQYLSRUSA-N 432.543 4.285 0 1 IIAF C[C@@H](Cc1nc(=Nc2ccc(F)c(Cl)c2)s[nH]1)NC1CC(C)(C)NC(C)(C)C1 1857769941 DXKOZFWOXNJFSB-LBPRGKRZSA-N 426.005 4.326 0 1 IIAF CC(C)(C)n1ncc2c(=O)n(Cc3ccc(F)cc3)c(=N[C@H]3CCc4ccccc43)[nH]c21 1911586683 CCGFRMXUSFNZLI-NRFANRHFSA-N 431.515 4.057 0 1 IIAF CC1=C[C@H](CNCCN(C)C)[C@@H](C(C)C)C[C@H]1Cc1nnc(COc2ccc(F)cc2)o1 2356871361 XZYKCQBEGCJHBP-MIZPHKNDSA-N 444.595 4.336 0 1 IIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCc2ccco2)[C@H]1c1c[nH]c2ccccc12 4118866 BXCVNEURBYDMOX-DNQXCXABSA-N 443.503 4.004 0 3 IIAF CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)CCc2ccccc21 3780378 FPYPWEQDASHKPV-GOSISDBHSA-N 443.931 4.151 0 1 IIAF Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC/C=C\I)N3C)cc1 26831629 JYVUVBBGJVSAKX-NRBQRPOYSA-N 425.310 4.053 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)C1 38226132 BEUBTCNYUNETCN-SFHVURJKSA-N 436.512 4.107 0 1 IIAF Cc1ccccc1C(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(F)cc1)CC2 38469829 VTMTUJLSEJAVAB-UHFFFAOYSA-N 440.478 4.437 0 1 IIAF O[C@@H](CNc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 84835284 DGLPPUKSBDCLOH-VWLOTQADSA-N 437.534 4.145 0 1 IIAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1ccc2nc3n(c2c1)C(=O)c1ccccc1-3 100028493 NBSLEPZXJWLWAD-WGHBEHPSSA-N 443.459 4.126 0 1 IIAF O=C1[C@@H]2[C@H](C(=O)N1c1ccncc1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 101977872 WHMRGLUJRKKEMZ-NDHFTHCPSA-N 446.932 4.033 0 1 IIAF COc1ccc(OC)c(-c2[nH]c(C(=O)NC[C@H]3CCCO3)cc3c4ccccc4nc2-3)c1 102594093 CXAAMKKGUZWBKP-MRXNPFEDSA-N 431.492 4.261 0 1 IIAF NC(=O)c1cc(N2CCC(C(=O)O)CC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114592966 GLMVGGOWBLIFGV-UHFFFAOYSA-N 435.455 4.080 0 1 IIAF O=C(c1ccccc1Br)N1C[C@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1 116824850 ICKDQEFMYRCLNL-ROUUACIJSA-N 449.352 4.115 0 1 IIAF C[C@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 139684530 VAFGRMAYAKICTQ-FORDYWAESA-N 445.408 4.270 0 1 IIAF CC1=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNC3CCN(Cc4ccccc4)CC3)[C@@H]2CC1 253666729 NTBQYPSOKPQVGJ-HOMAGXEVSA-N 438.612 4.076 0 1 IIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 586984333 JJAYBDBNNDIZAG-ZDUSSCGKSA-N 427.224 4.159 0 1 IIAF O=C(Nc1sc2c(c1-c1nc3c(O)nc(S)nc3[nH]1)CCC2)c1ccccc1Cl 587031018 NOQVQXMPVAVNMI-UHFFFAOYSA-N 443.941 4.470 0 1 IIAF O=C(c1c(F)cc(Br)cc1F)c1c(CO)oc2cc(Br)cnc12 587276676 QVNJIHZFUIMOKM-UHFFFAOYSA-N 447.029 4.354 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(I)=COc2ccc(C)cc21 587386879 MDRVGRWKNPPEDL-IBGZPJMESA-N 433.245 4.415 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cn(-c4ccccc4F)nc1-c1cn(C)nc1C)[C@@H](C2)C3=O 587425736 GZAHEWBLHKYFAS-LMKMVOKYSA-N 444.466 4.218 0 1 IIAF CS(=O)(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505868 IVKUBNBAEJENKQ-NRFANRHFSA-N 438.467 4.490 0 1 IIAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccc(Cl)cc1 587621805 JOAVRZKSSYOPCI-UHFFFAOYSA-N 432.661 4.478 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\C(=O)O)(c2ccc(F)c(F)c2)N1 587725311 PDCCMNRSRDQESP-VXYCZJLASA-N 426.232 4.285 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(I)o2)N1 587734996 UHHKLGZQHIRZHZ-JKYUHCHBSA-N 436.062 4.409 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCC(=O)NCC2CC2)N1 587754004 IPHZGUKSNBGQQE-WHEQGISXSA-N 447.348 4.117 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nc(N)sc1-c1ccc(F)cc1 587870292 DJZOEDVADQURBY-UHFFFAOYSA-N 426.448 4.621 0 1 IIAF CC(C)(C)c1nc2cncc([C@@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c2o1 962702716 SOZHEDFEMSGKCU-GOEBONIOSA-N 437.393 4.367 0 1 IIAF CC(C)(C)OC(=O)c1ccc(CN2CCC([C@@H]3NCCc4nc5ccccn5c43)CC2)cc1 962986449 UGGRGROPRMNSCH-DEOSSOPVSA-N 446.595 4.389 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)c2c(F)cccc2C[C@H]2CCCN21 963097079 FHVUEASSPJVDNF-CJAUYULYSA-N 425.500 4.011 0 1 IIAF Fc1ccc(/C=C/c2nc3ccc(Cl)cc3c(=NCCCN3CCOCC3)[nH]2)cc1 1857553234 WZTDITRHJMWPKP-RUDMXATFSA-N 426.923 4.149 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)CC(C)C 2356453857 OTPPBVXHAZMEIO-FCHUYYIVSA-N 428.481 4.472 0 1 IIAF O=C(c1ccnc(Cl)c1)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1 14964482 UUTMGPQQXUCVIH-UHFFFAOYSA-N 433.939 4.328 0 1 IIAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1[C@H](C)c1ccccc1 26385780 ZYLFHFHILRRKIV-KOSHJBKYSA-N 443.522 4.434 0 1 IIAF COC(=O)C[C@H](NC[C@H]1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1 27520131 COAZJQLEWBNTGL-RDPSFJRHSA-N 445.538 4.376 0 1 IIAF COc1ccc(-c2nc(C(N)=O)c(CNC3CCCC3)o2)c2ccc(C(F)(F)F)nc12 28950216 HKTNXADYSWFJTK-UHFFFAOYSA-N 434.418 4.048 0 1 IIAF CC1(C)CCc2c(N3CCOCC3)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1 34986535 MERWGYSKTWXXSP-UHFFFAOYSA-N 444.539 4.130 0 1 IIAF O=c1ccn(CCOc2ccc(Cl)cc2Cc2cc(Cl)ccc2Cl)c(=O)[nH]1 73160525 MANZSLYUJWJZLL-UHFFFAOYSA-N 425.699 4.167 0 1 IIAF CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 73388462 LKHVEXIJPANGJG-UHFFFAOYSA-N 427.935 4.041 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2ccoc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179559 PBDHAFVIAVLLOY-FQEVSTJZSA-N 434.519 4.364 0 1 IIAF COc1ccc(-c2csc(N3CCC[C@H]3C(=O)NCc3ccc(F)cc3)n2)c(OC)c1 82195499 HNROEHBPPKQEGE-FQEVSTJZSA-N 441.528 4.252 0 1 IIAF CN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)c3)cc2)CC1 95577514 OZHSGHLFIJMSNI-UHFFFAOYSA-N 440.469 4.404 0 1 IIAF Cc1ccnc(NC(=O)Cn2c(=O)sc3cc(C(=O)c4ccccc4Cl)ccc32)c1 103292374 UBRBTDALWPTDLJ-UHFFFAOYSA-N 437.908 4.290 0 1 IIAF COc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696108 BCRXJTZFNGBVMI-NHCUHLMSSA-N 434.517 4.317 0 1 IIAF C[C@H]1CC[C@@H]2[C@@H](N1)C(=O)[C@H]1C[C@H]([C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C)CC[C@@H]1[C@H]2C 255229889 LWVWWNWPPUUWRF-OFOOUNEZSA-N 431.661 4.179 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1 299878781 JSSBTHDDNWSSGB-WGBPQRMDSA-N 449.594 4.498 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc([C@@H](N)N=O)cc3[nH]2)c1 587048769 MWWHWUGDBLBAFF-NRFANRHFSA-N 442.907 4.250 0 1 IIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(O)cc2[nH]1 587217832 DSMAYYKPQSRXRP-GOSISDBHSA-N 425.485 4.358 0 1 IIAF CC[C@]1(c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447554 BZDVIOYVRCCTNF-HYBUGGRVSA-N 437.517 4.095 0 1 IIAF CCCOc1ccc([C@@]2(CC(=O)C(=O)OC)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587480419 JSGGRLSDAAQZHW-VWLOTQADSA-N 440.492 4.126 0 1 IIAF CCCOc1ccccc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC 653874627 RGRWBTOEZXYCTR-UHFFFAOYSA-N 444.915 4.357 0 1 IIAF CCOC(=O)C[C@@]1(c2ccccc2Cl)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962956042 AYIIGYONTWMNFI-QRWLVFNGSA-N 444.261 4.067 0 1 IIAF CCOc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(Br)c1 963239079 ZQQADJHPLOLYGZ-UXHICEINSA-N 427.298 4.084 0 1 IIAF COCC1CCC2(CC1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963416257 OAEZMZODOVCISL-ITRMUVNCSA-N 432.520 4.352 0 1 IIAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)CC1)c1ccccc1Cl 1772619370 DFCLHYJPIRYRSY-INIZCTEOSA-N 430.833 4.054 0 1 IIAF Cc1ccc2nc(Nc3nc(Nc4ccc(S(C)(=O)=O)cc4)ncc3F)sc2c1 1857583692 PZWSMAOUEKHYDH-UHFFFAOYSA-N 429.502 4.425 0 1 IIAF COC(=O)C1=C(N)Oc2ccc(Br)cc2[C@@H]1CC(=O)c1ccc(Cl)cc1 1857771338 QYGJKZXUEXXCIX-AWEZNQCLSA-N 436.689 4.195 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C=C(C)C 2356683500 XAQHSTCVGOTLHK-FCHUYYIVSA-N 426.465 4.393 0 1 IIAF Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)on1 198787092 UIFJVZKYMZEDOR-UHFFFAOYSA-N 440.308 4.272 0 3 IIAF COc1ccc(-c2noc(C)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1OCc1ccccc1 776369 UXIHDBUHSCZYIT-WOJBJXKFSA-N 436.508 4.271 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055038 SWNPCVSGMASGNT-UOXRKKOCSA-N 438.330 4.291 0 1 IIAF Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1 8589285 NZDJCRQWLQBKCL-UHFFFAOYSA-N 441.563 4.154 0 1 IIAF COc1ccc(Cl)cc1NC(=O)CN1c2ccccc2S(=O)(=O)c2ccccc21 8605348 FLAVCMBHYMHMHK-UHFFFAOYSA-N 428.897 4.272 0 1 IIAF N=C(NCCCc1c[nH]cn1)NCC[C@@H](c1cccc(C(F)(F)F)c1)c1ccccn1 13816207 JPCYHIRZYSZQKJ-IBGZPJMESA-N 430.478 4.092 0 1 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncc(F)cc1C(=O)O 13832836 BBGNUQCNZXJBOR-UHFFFAOYSA-N 432.459 4.183 0 1 IIAF CC(=N)N1CCC(Oc2ccc3ncn(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 28085527 FFZUQOPZHWMDIX-UHFFFAOYSA-N 440.551 4.362 0 1 IIAF CN(C)CCNc1nc(NC2CCCCCC2)nc(NC23CC4CC(CC(C4)C2)C3)n1 29038892 SLNSJYYTYZZEFE-UHFFFAOYSA-N 427.641 4.361 0 1 IIAF COc1cccc(OC)c1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1 40953199 MFUWMPKHVOQTMZ-HSZRJFAPSA-N 449.547 4.031 0 1 IIAF CC1(C)C=Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1 45260392 QCIHJSOOSHZRET-UHFFFAOYSA-N 446.595 4.366 0 1 IIAF Cc1nc2ccc(C(=O)NCc3ccccn3)cc2n2c(-c3ccccc3Cl)nnc12 95593315 AWMOIFLKHCCNSA-UHFFFAOYSA-N 428.883 4.231 0 1 IIAF COc1cc(O)c([C@H](CC(=O)N2CCCCCCC2)c2ccc3c(c2)OCO3)c(OC)c1 95594188 QPOVTVUZPZLLGK-LJQANCHMSA-N 441.524 4.453 0 1 IIAF O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(-c3ccco3)ccc1-2 103276022 GQIVRYNNTCEOBX-HNNXBMFYSA-N 431.370 4.142 0 1 IIAF CCCS(=O)(=O)NCc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 117334118 UMANCELBLRAPLB-JOCHJYFZSA-N 433.017 4.478 0 1 IIAF O=S(=O)(c1ccc(Cl)c(Cl)c1)c1cnc2ccc(F)cc2c1N1CCOCC1 201536769 ZYZLSHPVAKDIOP-UHFFFAOYSA-N 441.311 4.350 0 1 IIAF COc1ccc2c(c1)CN(C[C@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2 220891731 MCDQDWMLLROWLG-QHCPKHFHSA-N 443.547 4.047 0 1 IIAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(Sc3ccccc3)cc2[nH]1 586930927 VWZGBWFROWSRNU-UHFFFAOYSA-N 425.535 4.249 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(C)cc(F)c2[nH]1 586956552 NVTYYNPDEDZSKU-UHFFFAOYSA-N 437.496 4.437 0 1 IIAF CCOC(=O)C[C@H](C(=O)OCC)c1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586989375 GOAIDKJYIVCEPM-INIZCTEOSA-N 433.460 4.060 0 1 IIAF O=C(Nc1nc(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cs1)c1cccs1 587019055 DTGGGXVBRCVHCS-UHFFFAOYSA-N 444.851 4.338 0 1 IIAF CC[C@@H](c1nc2cc(C(F)(F)F)cnc2[nH]1)n1cc(I)c(C)n1 587186128 RYACHDGPCXKKAE-NSHDSACASA-N 435.191 4.086 0 1 IIAF Cc1cncc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c12 587204696 RHOUMNMWPIVFFC-FQEVSTJZSA-N 444.491 4.367 0 1 IIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587230991 KYQNVNGSMNDVEA-MNOVXSKESA-N 448.283 4.381 0 1 IIAF Cn1ncc(Br)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587323250 QNJFUKRINYFMAS-YLJYHZDGSA-N 431.261 4.302 0 1 IIAF NC(=O)c1cc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c[nH]1 587343076 ABUMILWYGUGQGT-ZEQKJWHPSA-N 442.446 4.261 0 1 IIAF O=C1c2ccc(O)cc2OC(C2CCOCC2)(C2CCOCC2)[C@H]1c1ccc(F)cc1 587358224 PUPUMNFDDQGEHY-QHCPKHFHSA-N 426.484 4.482 0 1 IIAF CCOC(=O)[C@H](Cc1ccccc1)n1cccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587431765 RGCAAWIHVCDCQZ-QVNIBDNGSA-N 431.488 4.332 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cc(C(=O)OC)cc(Br)c1O)CC2=O 587455674 FCBPSUZHTFBUSM-KRWDZBQOSA-N 435.270 4.306 0 1 IIAF CS(=O)(=O)C[C@]1(c2ccccc2C(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587504865 GSZQFXXOJWOQBZ-NRFANRHFSA-N 438.467 4.490 0 1 IIAF Cn1cc(C(=O)Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)cn1 587582587 QATKHOMJDKVDHY-ZJSXRUAMSA-N 442.427 4.048 0 1 IIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCn3cccc32)N1C(=O)c1ccc(Cl)cc1 963004132 FNIDBFHANMKFRG-CPJSRVTESA-N 445.906 4.422 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccccc2)(c2ncccn2)N1 963183529 JIPFRQAAAPVJBQ-FOIQADDNSA-N 433.817 4.040 0 1 IIAF COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@@H](O)C4)cc23)CC1 1857549102 SQSASMLYFCBHPV-OAQYLSRUSA-N 444.579 4.471 0 1 IIAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2ccccc2)c1 1857579291 GEWVZGTWZVSUEM-ZEQRLZLVSA-N 436.515 4.372 0 1 IIAF c1ccc(C(c2ccccc2)c2nnnn2CCCN2CCN(c3ccccc3)CC2)cc1 1857588562 PNVGMFBPZLBZGJ-UHFFFAOYSA-N 438.579 4.066 0 1 IIAF CC(=O)O[C@H]1C[C@]2(C)C[C@H](OC(C)=O)C[C@@H]2[C@@H]2CC[C@H]3[C@H](OC(C)=O)CCC[C@]3(C)[C@@H]12 2356527192 YHEDLQVUZPGLFG-QDYOCYPPSA-N 434.573 4.434 0 1 IIAF C[C@H](CCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356660903 VGNCAEIQHDZOLI-XQKXNWCXSA-N 447.528 4.019 0 1 IIAF COCCCN(C(=O)c1ccccc1F)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487314 CIAIMXVYVGOGPH-NRFANRHFSA-N 442.531 4.309 0 1 IIAF Cc1cc(-n2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)ccc1Cl 2925054 GARAXJOAMOIYOW-UHFFFAOYSA-N 445.953 4.411 0 1 IIAF O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc(C(F)(F)F)cc1 13601584 WLXOQOCKAPACAU-FQEVSTJZSA-N 441.384 4.390 0 1 IIAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C2)[C@H](C)CC[C@H]2C(C)(C)OC(=O)C=C[C@@]21C 35457298 TYKXJXKTHLDLER-XJMYPILESA-N 440.536 4.068 0 1 IIAF biogenic O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2cc(Cl)c(Cl)s2)CC1 73224065 NPVYZEKGZXFWSL-UHFFFAOYSA-N 439.430 4.295 0 1 IIAF Cc1cccc(-c2nc(N3CCC[C@@H](C(N)=O)C3)ncc2-c2nc3ccccc3s2)c1 82173348 QRNLYAUQBYSLGC-QGZVFWFLSA-N 429.549 4.430 0 1 IIAF COCCn1c(-c2ccc(O)c(OC)c2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181086 RCJYNEXOZRIGQX-UHFFFAOYSA-N 439.903 4.119 0 1 IIAF O=C(/C=C/C1CCCCC1)N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 84672328 GQQDYSOTWSQPNQ-FEAKQIBJSA-N 435.808 4.317 0 1 IIAF Cc1c(CC(=O)Nc2ccc(C(N)=O)cc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 95584036 PLMXHGFWJVNTGK-UHFFFAOYSA-N 444.487 4.315 0 1 IIAF O=C(O)C1CN(Cc2ccc(-c3noc(-c4noc(-c5ccccc5)c4C4CC4)n3)cc2)C1 140606335 USQBYAXALATVIP-UHFFFAOYSA-N 442.475 4.452 0 1 IIAF O=C(Nc1ccc(C2CCN(C(=O)C3CCOCC3)CC2)cc1)N1Cc2ccccc2C1 166682335 CHVJPKSVOJSJNV-UHFFFAOYSA-N 433.552 4.367 0 1 IIAF C[C@H]1c2nnn(-c3ncccc3F)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 225984335 WLZNCLLOYAIKSS-JTQLQIEISA-N 439.800 4.233 0 1 IIAF C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(c3ccc[n+]([O-])c3)=CC[C@H]12 261494551 AEEMBGRHVQPUBV-AFJPLELYSA-N 445.581 4.464 0 1 IIAF world CSc1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 586951117 IJYYMXAKTOEBCF-UHFFFAOYSA-N 438.372 4.155 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC3(CCNCC3)Oc3ccc(Br)cc31)O2 587370665 HDWPUVCAEUCYRC-QFIPXVFZSA-N 443.341 4.105 0 1 IIAF CCOC(=O)C[C@@]1(c2c(F)c(F)c(F)c(F)c2F)CC(=O)c2cc(C)cc(N)c2O1 587383143 XZIFYUSPOZJQGG-HXUWFJFHSA-N 429.341 4.087 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccc(NC(=O)C3CC3)cc1)CC2=O 587471351 QYDFUXGVUSWHDE-RUZDIDTESA-N 436.508 4.446 0 1 IIAF COc1ccc(Br)nc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587677511 AWCCHLSXSQDEDX-VPTHRUTESA-N 430.115 4.378 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cccc(C(F)(F)F)c12 587712472 KURQRGQMEHSANW-QPFGOUBPSA-N 429.211 4.337 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)NCCNC(=O)OC(C)(C)C 587860224 OKCKBEBWWRJEQJ-UHFFFAOYSA-N 443.331 4.338 0 1 IIAF CO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 621472552 BRHOFXMMNKJHFX-DQVIVYRFSA-N 434.521 4.354 0 1 IIAF Cc1nccn1-c1ccc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)nn1 653669353 HOTHCUMDFKWXAY-HNNXBMFYSA-N 441.491 4.030 0 1 IIAF CC(C)(C)OC(=O)NC[C@@H]1Cc2c3cccc2[C@]2(C(=O)Nc4ccc5ccccc5c42)N1C3 962646298 ZIXKJWFNVJFCKZ-MYUZEXMDSA-N 441.531 4.301 0 1 IIAF CC(=O)C[C@]1(c2ccc(Cc3ccccc3)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963529748 XFVJBRLADSOFPU-RPLLCQBOSA-N 429.516 4.113 0 1 IIAF COC[C@H]1[C@@H]2[C@H](c3c(c4ccccc4n(C)c3=O)OC2(C)C)[C@H]1c1ccc(OC)c(OC)c1 2356413795 KNXDILKOIQXPQV-IBTIQNRDSA-N 449.547 4.487 0 1 IIAF CCc1nc2c(OCc3ccccc3)cccn2c1N(C)C(=O)c1ccc2c(c1)OCO2 61906049 FFGFXCYTHVURFJ-UHFFFAOYSA-N 429.476 4.481 0 3 IIAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCC(C)C)CC(=O)N12 15954033 SQQHPQJRPCDOMT-GJZUVCINSA-N 445.563 4.298 0 1 IIAF biogenic CCN(CC)C(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1 29396261 QCNGZGPHRQTPPY-UHFFFAOYSA-N 431.945 4.078 0 1 IIAF COc1ccccc1C(=O)c1[nH]c(-c2ccc(Oc3ccccc3)cc2)c(C(N)=O)c1N 45336965 NXGRHHJHUQATPE-UHFFFAOYSA-N 427.460 4.395 0 1 IIAF O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccccn1 66114047 WTTYGKVLWTWCGK-RUZDIDTESA-N 434.923 4.381 0 1 IIAF O=C1NN=C(c2ccc(Cl)cc2)C[C@H]1[C@@H]1C(=O)N(c2ccccc2)N=C1c1ccccc1 102943488 GQTBFFAHMNPGTR-UNMCSNQZSA-N 442.906 4.248 0 1 IIAF Cc1cccc(NC(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1 114344187 BRXIQCXGFZUJEE-UHFFFAOYSA-N 426.480 4.293 0 1 IIAF Cc1c(Cc2ccc(=O)n(Cc3c(F)cccc3F)c2)c2cc(F)ccc2n1CC(=O)O 117015478 JNLJKUHZPFBVIV-UHFFFAOYSA-N 440.421 4.252 0 1 IIAF C/C(=C/CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 135659960 VXQOOUCCLSSSSV-DAKXIUMLSA-N 448.644 4.395 0 1 IIAF COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCO 140000323 YBJZSILFXVVNBY-UHFFFAOYSA-N 430.464 4.005 0 1 IIAF NC(=O)c1cccnc1COc1cc(-c2ccc3c(c2)COC(=O)N3)cc2ncccc12 147853705 XJEDOMGTCSUGAJ-UHFFFAOYSA-N 426.432 4.037 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@H]3c3cccc(O)c3)sc2c1 169693323 MXSSJAROZRXSIK-RTBURBONSA-N 432.457 4.059 0 1 IIAF O=C1Nc2cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)ccc2/C1=C/c1ccc[nH]1 299831463 PZASKFPGIFVNPW-UNOMPAQXSA-N 430.439 4.004 0 1 IIAF CC(C)(C)c1cc(NC(=O)N2C[C@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)no1 299864328 MDUPDDAMFRYJBX-CABCVRRESA-N 436.434 4.122 0 1 IIAF O=[S@@](CCCc1nc2ccc(Br)nc2[nH]1)c1ccc(Br)cc1 586958533 FXQGXZAKLAMYRR-QFIPXVFZSA-N 443.164 4.223 0 1 IIAF CC1=C(c2ccc3nc(-c4cc(F)ccc4-n4cnc5ccccc54)[nH]c3c2)NNC(=O)C1 587159097 MILILCKNDMEYFY-UHFFFAOYSA-N 438.466 4.463 0 1 IIAF C[C@@]1(CC(=O)NCc2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330905 GDMCBBNJZCIYPO-ZCYQVOJMSA-N 437.442 4.495 0 1 IIAF CCc1ccc([C@]2(c3cccc(S(C)(=O)=O)c3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587408812 IUDMDOISICEDRK-VWLOTQADSA-N 435.545 4.452 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419369 LGWBKKVIIRSVRO-IVZQSRNASA-N 449.286 4.167 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)C(F)F)c(OC)c1)CC2=O 587465685 JMAXJCHIAORJQC-OAQYLSRUSA-N 440.464 4.230 0 1 IIAF CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514347 NVOLTSZPINDROI-QSOKOCCISA-N 426.557 4.356 0 1 IIAF COc1ccc([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c(OC)c1OC 587522143 FDWITTWMLWOAOT-RUZDIDTESA-N 440.492 4.317 0 1 IIAF CCOc1ccc(-c2nn(-c3ccc(C(=O)OC)cn3)c(=O)c3ccccc23)cc1OCC 587669957 RWXRVTJVEFRWIT-UHFFFAOYSA-N 445.475 4.032 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]c3ncc(Br)nc23)N1 587687165 XSMZXGXLMIGWQQ-WJWGPLDTSA-N 440.114 4.246 0 1 IIAF CCN1CCN(c2ccccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587768353 UURYWJAJCGLCJU-OYHNWAKOSA-N 432.381 4.354 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(=O)n3c4c(cccc24)CCC3)N1 587796038 ZOVIHXHKKGTLOJ-GTJPDFRWSA-N 427.317 4.473 0 1 IIAF c1ccc(N2CCN3[C@H](Cc4ccccc4[C@@H]3c3ccc(N4CCOCC4)s3)C2)cc1 962622402 BZWMTKUDXDOBLP-ATIYNZHBSA-N 431.605 4.421 0 1 IIAF Cc1oc2c(c1C(=O)O)[C@@]1(CC(C)(C)C2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962640041 NIGPOSNQNIYGFZ-IZZNHLLZSA-N 448.519 4.149 0 1 IIAF FC(F)(F)c1cccc2c1[C@@H](c1ccc(Sc3nc[nH]n3)o1)NCC21CCOCC1 962957905 OSAALJVNIBZFBU-QGZVFWFLSA-N 436.459 4.309 0 1 IIAF CO[C@@H]1CCC[C@@H](c2cnc(N)c(-c3ccc(C(=O)NCc4ccccc4)c(F)c3)n2)C1 1772569961 YDUSAPZUOUJGNM-IEBWSBKVSA-N 434.515 4.468 0 1 IIAF O=C(NCc1ccco1)C1CCN(c2nc3ccccc3n2Cc2ccccc2F)CC1 8671899 ZJDFTCKBNOJBEZ-UHFFFAOYSA-N 432.499 4.350 0 3 IIAF COc1ccccc1[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O 13813716 WIBSXUXTUGNWKG-ISKFKSNPSA-N 441.487 4.051 0 3 IIAF aggregator COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2CCCCCC2)C1 13756911 QEFSPTXBNNUABL-INIZCTEOSA-N 433.980 4.224 0 1 IIAF O=C(O)C[C@@H]1CC(CNC(=O)CCCc2ccc3c(n2)NCCC3)=CCc2ccccc21 13819514 XGZVUDGXURHWEC-NRFANRHFSA-N 433.552 4.010 0 1 IIAF O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2o1 29128289 VMDXFVNMXKYFKW-FQEVSTJZSA-N 446.532 4.340 0 1 IIAF CCCN(CCN1CCN(c2nccc3ccccc23)CC1)[C@H]1CCc2ccc(O)cc2C1 45260881 LSHBKBMJDZRGEU-VWLOTQADSA-N 444.623 4.332 0 1 IIAF CC(C)CCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1 45284545 YXNHZEGLDMXIMZ-UHFFFAOYSA-N 435.513 4.023 0 1 IIAF Cc1cccc(-c2nn(C(=S)Nc3ccc(F)cc3)cc2-c2ccc3ncnn3c2)n1 72128476 OIZQKMOIORIKEQ-UHFFFAOYSA-N 429.484 4.347 0 1 IIAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)N3CCCCC3)C2)cs1 82088022 FPNILYHACYNYKS-KRWDZBQOSA-N 427.570 4.074 0 1 IIAF C[C@H](NC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1)c1ccc(F)cc1 82209909 WYJJHCUSFWZXGP-BULFRSBZSA-N 442.531 4.476 0 1 IIAF Cc1nc(-c2cccc(F)c2)ccc1C(=O)N(C)c1ccc(CN2CCN[C@@H](C)C2)cc1 95598497 HLDDGEFVROITRB-SFHVURJKSA-N 432.543 4.266 0 1 IIAF CCC[C@H](Nc1ccc(-n2cc(C3CC3)cn2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170576 IFNFTVDAMAIFRB-QFIPXVFZSA-N 447.539 4.303 0 1 IIAF CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@H](c2ccc(F)cc2)N=C(c2ccncc2)N1 100085548 QDVDRQIXJARQBJ-QFIPXVFZSA-N 426.455 4.101 0 1 IIAF Cc1ccc(F)c(-c2cccc(C(=O)Cc3cnccc3[C@@H]3C[C@H](N)C[C@H](N)C3)n2)c1F 100637696 KSNDWVZDGPUWKX-VBUUOAMHSA-N 436.506 4.078 0 1 IIAF COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2N)cc1OCC(=O)Nc1ccccc1F 169337156 KWDZYAFVJOHKRY-FMIVXFBMSA-N 449.482 4.394 0 1 IIAF CCN1CCC[C@H](COC(=O)c2ccccc2-n2c(O)cc(Cc3ccccc3)c2O)C1 169729211 BDTLIZGHMAPLQQ-FQEVSTJZSA-N 434.536 4.368 0 1 IIAF CC1(C)CN(c2ccc(-c3oc(-c4ccc(Cl)c5[nH]ccc45)nc3C(N)=O)cc2)CCN1 205428386 GGLRONBKQRZFOT-UHFFFAOYSA-N 449.942 4.430 0 1 IIAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1[C@@H](O)C1CC1 220095739 BHJUBKASSJEGOB-NRFANRHFSA-N 438.553 4.490 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2nccc(Oc3ccc(F)cc3)n2)n1 221129124 SMLXOLSXGUDKKT-RHSMWYFYSA-N 438.463 4.352 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1 587090220 NSFTVXVEMTYHJY-OAHLLOKOSA-N 437.802 4.296 0 1 IIAF O=C1CC=C(c2nc3cc(Br)c(F)c(F)c3[nH]2)NN1Cc1ccc(F)cc1 587164375 UCYPHOCOLQMORW-UHFFFAOYSA-N 437.219 4.021 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(-c3ccccc3F)nc1-c1cn(C)nc1C)O2 587385331 NAPVLESVCPDNIA-QFIPXVFZSA-N 431.471 4.317 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C=C(N4CCOCC4)Oc4c1ccc1ccccc41)[C@@H](C2)C3=O 587442228 HWLIKWSVQCCPMR-KDYSTLNUSA-N 441.483 4.057 0 1 IIAF COc1ccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587568804 DUHMGSKUQBTKEN-UEZDOGJKSA-N 447.487 4.342 0 1 IIAF COc1cc(OC)c(OC)cc1C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595319 RFFBBOXMCRBDRX-RCZVLFRGSA-N 436.460 4.381 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=COc1ccc(Cl)cc12 587698251 NGQDRWJDUHESPN-AYLIAGHASA-N 438.680 4.380 0 1 IIAF CCn1ncc(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587722277 RZKNRMGRNIQHII-DGIBIBHMSA-N 444.295 4.381 0 1 IIAF COc1ccccc1CNC(=O)C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587739302 ANYVYGJEKKWHNP-ZSEKCTLFSA-N 435.337 4.053 0 1 IIAF CCCCNC(=O)c1cccc(OCC(=O)n2nc(-c3cccc(F)c3)cc2OCC)c1 587870295 DLHGBNAJKSYXCC-UHFFFAOYSA-N 439.487 4.337 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1nc(N)sc1-c1cccc(F)c1 587870755 QSZNWCWBARYNCR-UHFFFAOYSA-N 426.448 4.621 0 1 IIAF O=S(=O)(Nc1ccc(F)cc1)c1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)nc1 587873111 CGRPIYKAABPBQP-UHFFFAOYSA-N 426.404 4.119 0 1 IIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2ccc(Br)cc2F)(C2CC2)N1 963227046 MBJFAYRSDSNVBR-RBBKRZOGSA-N 441.300 4.389 0 1 IIAF COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(O)c(OC)c2)c2c(n[nH]c2C)O3)cc1 1772615585 MSYQVRZPZWLTRB-IBGZPJMESA-N 431.452 4.260 0 1 IIAF O=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(Cl)c(F)c1 1772655982 GTVLWURWJGPZGL-FXAWDEMLSA-N 438.877 4.410 0 1 IIAF COc1ccc(CCCNC(=O)[C@@H]2Cc3c(-c4cccc(C(C)=O)c4)ccnc3O2)cc1 61905180 IFTFUAVOYUOBFJ-DEOSSOPVSA-N 430.504 4.012 0 3 IIAF Cc1ccc(S(=O)(=O)N2[C@@H](C)CO[C@H]2CC(=O)c2ccc(Cl)c(Cl)c2)cc1 95570457 NYNRQPHOSVNURU-DJJJIMSYSA-N 428.337 4.310 0 3 IIAF CN(C)S(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@@H](CC(=O)O)CC1 595497 HUEQMXPPKFBZKY-OAHLLOKOSA-N 446.956 4.098 0 1 IIAF CCC(C)(C)C(=O)O[C@H]1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26502482 SCTOXHHZCUZJNZ-WERFEQIOSA-N 438.605 4.411 0 1 IIAF Clc1c(Cl)c(I)c2[nH]cnc2c1I 45353813 ZFDMUZOTOFPBPI-UHFFFAOYSA-N 438.821 4.079 0 1 IIAF CC[C@](O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1 100619183 YYAJWXFKYXSVJM-ATANMQQVSA-N 428.536 4.253 0 1 IIAF COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCC[C@@H]3C)cc1)[C@@H](C)S2(=O)=O 169299057 FWYZZPBECMKUCM-YZZKKUAISA-N 445.581 4.244 0 1 IIAF N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1ccc(O)cc1 223673768 WBBPTXCGILPVAB-KRWDZBQOSA-N 431.565 4.320 0 1 IIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(SC)cc1 299881891 OUUYOVBJHCIPIH-XPCXPTRXSA-N 429.538 4.425 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3ccnc(Cl)c3[nH]2)CC1 586954572 KLBVCQHVYOLNQO-UHFFFAOYSA-N 426.929 4.333 0 1 IIAF FC(F)(F)c1ncc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)nc-2[nH]1 586984723 IHASVTQBBGTYDN-ZDUSSCGKSA-N 426.240 4.271 0 1 IIAF O=S(=O)(O)c1ccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2c1 587021595 PTKPQBHTOYBIGS-UHFFFAOYSA-N 449.517 4.739 0 1 IIAF COC(=O)[C@@H]1c2ccc(OC)nc2Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587096167 HKSKTDDMKROWIL-HSZRJFAPSA-N 436.467 4.367 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c2c1 587109969 YLABLJGNFSSUAR-UHFFFAOYSA-N 441.431 4.025 0 1 IIAF O=C(N[C@@H](c1ccccc1)c1nc2c(F)cnc(Br)c2[nH]1)c1ccccc1 587220438 SCFDWKYRBVXAQS-HNNXBMFYSA-N 425.261 4.379 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3ccnc(SC)n3)c(=O)c3ccccc23)c(O)c1 587670723 QTHVRHKMYDSSAO-UHFFFAOYSA-N 433.537 4.116 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)c(F)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587722371 YJEXZDFPYGWKAE-HOGDKLEQSA-N 446.238 4.346 0 1 IIAF CC1=C[C@@]2(CC(=O)N1Cc1cccnc1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587756840 FTAOOLBCMDVABS-ZSEKCTLFSA-N 430.321 4.049 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(=O)n3c4c(cccc24)CCC3)N1 587796041 ZOVIHXHKKGTLOJ-XUSGNXJCSA-N 427.317 4.473 0 1 IIAF O=C(/C=C/C(F)(F)F)N[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1 621477683 UJJMRXSPWWZSEI-FEAKQIBJSA-N 426.822 4.439 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1ccc(-c3cc(C(F)(F)F)nn3C)s1)NCC2 962921763 DPKNZMUYYMODDF-IBGZPJMESA-N 434.487 4.104 0 1 IIAF O=S(=O)(c1cccc([C@H]2NCCc3c(Cl)cc(Cl)cc32)c1)N1CCCCC1 963111645 RGGHGGRFYBBCRF-HXUWFJFHSA-N 425.381 4.403 0 1 IIAF CC(=O)Nc1ccccc1[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189564 WZNOWQPPYSSCBK-PKOBYXMFSA-N 426.822 4.180 0 1 IIAF COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccc(Cl)cc2Cl)c1=O 1857557532 SYWASVSSWNCVIP-UHFFFAOYSA-N 432.307 4.097 0 1 IIAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CCC45OCCO5)[C@@H]3C3(C[C@H]2C1)OCCO3 2356312727 HTNZYSVFPBNFFP-YEIMGMBMSA-N 434.573 4.057 0 1 IIAF C[C@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN[C@H]5CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356435082 PYUKAYSOPGHAEP-PXYBFLJGSA-N 430.677 4.272 0 1 IIAF O[C@@H]1c2cc(OC3CCCC3)ccc2OC[C@@H]1[C@H]1COc2ccc3c(c2[C@@H]1O)CCCO3 2356772880 LKAUYKAFNFCBNT-DOOQXGAZSA-N 438.520 4.117 0 1 IIAF COc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)N[C@H](CO)Cc1ccccc1 775203 GQZIWJVHKRTVSL-SFHVURJKSA-N 446.478 4.490 0 1 IIAF CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(-c2nnn[nH]2)cc1 13831914 UBLHBUGQSZXSRG-LDADJPATSA-N 448.552 4.226 0 1 IIAF O=C(O)C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)C1N=NN=N1 26818921 PNQKFZPJWLJCII-AQRBRUGDSA-N 442.422 4.069 0 1 IIAF CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21 64447293 YKEFFXDXDCCGLC-UHFFFAOYSA-N 434.565 4.013 0 1 IIAF COCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1 82134132 BJPYAOFBPGJGEH-UHFFFAOYSA-N 430.430 4.151 0 1 IIAF COc1cc2c(cc1OC)[C@]1(Cc3ccccc3Br)OC(C)=CC(=O)N1CC2 96935345 YGALMOQVQFSPNJ-QFIPXVFZSA-N 444.325 4.181 0 1 IIAF O=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1 117448110 FCYGSKMUVGDGHQ-UHFFFAOYSA-N 444.392 4.291 0 1 IIAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)cc(Cl)c2[nH]1)N1CCCCN1 144252990 IYRHRWGREFCLIT-UHFFFAOYSA-N 433.903 4.158 0 1 IIAF COC(=O)c1cn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c(OC)n1 205132230 IMRGAEVOWXYACI-UHFFFAOYSA-N 428.492 4.196 0 1 IIAF Cc1ccc(-c2csc(Cn3nc([C@@H]4O[C@H]5CCO[C@@H]54)c4ccccc4c3=O)n2)cc1 218986322 VBVLHPLTWWYNLS-VJBMBRPKSA-N 431.517 4.106 0 1 IIAF CC(C)c1cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(O)c(C(C)C)c1 586896458 MIFIZJAQFDSLDD-UHFFFAOYSA-N 443.569 4.203 0 1 IIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(Cl)cc3[nH]2)c1 586951761 YPOMLGLANVVNIT-UHFFFAOYSA-N 426.723 4.087 0 1 IIAF O=S(=O)(c1ccc2nc(-c3nc(Br)ccc3Cl)[nH]c2c1)C(F)(F)F 587005054 LDYTTZSVBQGSQJ-UHFFFAOYSA-N 440.628 4.334 0 1 IIAF COc1ccc(CNC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587331841 CAHZYVVFSZSNMQ-RSXGOPAZSA-N 449.478 4.364 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594481 MKWQTDQZLWEVBX-OFVILXPXSA-N 431.492 4.358 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)ccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587731318 LIBJHZWZYOWDAV-BIBXISHDSA-N 440.284 4.077 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587761468 USERIFOCNLIAAF-MPBGBICISA-N 444.304 4.165 0 1 IIAF O=C(c1ccc(Cn2nnc(-c3ccccc3)n2)cc1)n1nc2cc1Oc1ccc(F)cc1-2 587875253 IHKHEVDCEXDFSZ-UHFFFAOYSA-N 438.422 4.185 0 1 IIAF Cc1nc(-c2ccccc2)oc1C(=O)Nc1nc(C2CCC2)c(N2CCN(C)CC2)s1 1857563270 YZEAOCDETFIHGW-UHFFFAOYSA-N 437.569 4.378 0 1 IIAF CC(C)=CCCC(C)=CCCC(C)=CCO[C@@H]1OC[C@H](O)[C@H](OC(=O)C=C(C)C)[C@@H]1O 2356605860 UGQQSVKXYJBPSA-BELIEFIBSA-N 436.589 4.378 0 1 IIAF CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(C)C[C@@H](c3ccccc3)N(C)CCN12 2356822651 FXPKZFSIMQQDED-REWPJTCUSA-N 426.948 4.132 0 1 IIAF CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2cccc(C(F)(F)F)c2)c1 13740724 MMMVJJCCSPZNKF-UHFFFAOYSA-N 449.477 4.129 0 1 IIAF O=C1NCN(c2ccccc2)C12CCN([C@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2 13806826 GKBLBGBXCLKVGY-KRWDZBQOSA-N 430.379 4.279 0 1 IIAF O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@@H]1COc2c(ccc3ccccc23)O1 26025300 CPZXZWSBPRKTEA-HXUWFJFHSA-N 436.552 4.059 0 1 IIAF CC(=O)O[C@@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(C)cc1 27740250 DDYPXZJCQYENBB-LEWJYISDSA-N 432.973 4.322 0 1 IIAF O[C@@H]1CN(Cc2ccccc2Br)CC[C@H]1N1CCC(c2ccccc2)CC1 28014368 MIDWFFPRYSZFDR-DHIUTWEWSA-N 429.402 4.264 0 1 IIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N(C)C 34800047 QANFVYUCQKENPQ-CYBMUJFWSA-N 445.926 4.083 0 1 IIAF CC(C)N(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NCC3 34841826 FLYMLAQXBDNKOX-HXUWFJFHSA-N 435.543 4.240 0 1 IIAF COc1ccc(C(=O)Nc2cc(CN(C)C)cc(-c3nc4ncccc4o3)c2)cc1OC 40892294 FFAIJUSMYFIICI-UHFFFAOYSA-N 432.480 4.221 0 1 IIAF Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCCCNS(C)(=O)=O)c4)cc3)nc12 45194580 OLRBKDOGLXWSOM-UHFFFAOYSA-N 448.592 4.234 0 1 IIAF O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2cccnc12)C1CC1 68249624 XITVKUPYTCBIOT-RLWLMLJZSA-N 449.501 4.039 0 1 IIAF Fc1ccc(-c2cc3nc(-c4ccccc4)cc(NCCCN4CCOCC4)n3n2)cc1 72183263 ZLBWNGYTQJHXDJ-UHFFFAOYSA-N 431.515 4.337 0 1 IIAF O=C(NCCCn1ccnc1)c1ccc(O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc12 73311712 MYNYLDGDHJFMCR-UHFFFAOYSA-N 430.295 4.259 0 1 IIAF CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4ccc(O)cc4)c23)C1=O 138630370 ISKHYFMZHMQWBB-UHFFFAOYSA-N 434.502 4.434 0 1 IIAF COc1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3C)c2n1 148362901 HMOMYJYUCTVYKM-UHFFFAOYSA-N 433.472 4.018 0 1 IIAF COCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696255 SOSVPCYKPHAMSP-GOTSBHOMSA-N 446.503 4.295 0 1 IIAF COc1ccc(/C=C/c2nc3cc(Cl)ccc3c(=O)n2CCCN(C)C)cc1OC 299863468 PAYLLTFBJCRULL-YRNVUSSQSA-N 427.932 4.189 0 1 IIAF COC(=O)c1cc(Cl)c2nc(-c3cc4cc(Br)c(O)cc4oc3=O)[nH]c2c1 587001340 XTVICOAGOUYXCH-UHFFFAOYSA-N 449.644 4.244 0 1 IIAF CN1CCC[C@H]([C@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587345598 QFBPNPMUTANUDG-SYVJQLTCSA-N 446.478 4.049 0 1 IIAF CN(C)/C=C1/CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515848 WGELRAIOEMWOIJ-WMFZAQHTSA-N 426.557 4.356 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c(O)cc1O 587542110 WVRMSHPDPGSHKV-XLIONFOSSA-N 429.222 4.269 0 1 IIAF CCOC(=O)C[C@@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550613 VJGSDPZIGHTOPD-MAUKXSAKSA-N 446.324 4.243 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2ccc(F)cc2Cl)nn1 587573401 WHHPMXAAQNRKMK-UGKGYDQZSA-N 437.814 4.468 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@](C)([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587581274 GPMJCTPOIZKHMV-VNZMSGEBSA-N 425.481 4.370 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)C(F)(F)Br)N1 587706137 OWZDRJLEFJDYFS-WPPNPWJKSA-N 429.074 4.285 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587800223 WCZNIXVGVXKSTJ-JLCFBVMHSA-N 448.332 4.462 0 1 IIAF CCc1nn2c(-c3ccc4c(c3)OCO4)c(-c3cc(OC)c(OC)c(OC)c3)nc2s1 653760861 HVBMGRFVWFINBL-UHFFFAOYSA-N 439.493 4.442 0 1 IIAF Cc1nc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1C 653846212 IZIZTVUBBXGCPR-UHFFFAOYSA-N 435.959 4.217 0 1 IIAF COc1c(Cl)ccc([C@]2(C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1F 962647149 YBKPMMJHRDDORZ-SGTLLEGYSA-N 433.785 4.249 0 1 IIAF Cc1ccc([C@]2(c3ccc(C(F)(F)F)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)nc1 962916189 CCZRDPPDSAGQCZ-AVRDEDQJSA-N 430.401 4.439 0 1 IIAF CCOC(=O)N[C@H](c1ccccc1F)[C@H]1CCCC[C@]12NCCc1nc3ccccn3c12 962987246 VMTJLYLQGRUEMC-KPCPBYSCSA-N 436.531 4.492 0 1 IIAF CC1=C(Oc2ccc(F)cc2)[C@@]2(NCCc3c(C(=O)O)cccc32)c2ccc(O)cc2O1 963132435 PZBQGPDMLFPQRC-VWLOTQADSA-N 433.435 4.322 0 1 IIAF Oc1ccc([C@H]2C=C(n3nc(-c4ccccc4)nc3-c3ccccc3)NC(=S)N2)cc1 1772577994 UYRSUETWQJWXJB-HXUWFJFHSA-N 425.517 4.335 0 1 IIAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cccc(-c3cn[nH]c3)c2)CC(F)(F)C1 1772605571 OYEKYMGUILDZLC-INIZCTEOSA-N 444.869 4.466 0 1 IIAF CCN(C(=O)CCn1c([C@H]2CCCN(C(C)=O)C2)nc2cc(F)ccc21)C1CCCCC1 1857602295 WRLQZCMXKGOLIJ-IBGZPJMESA-N 442.579 4.473 0 1 IIAF CO[C@H]1N(C(C)=O)[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]321 2356537499 UZVGFXNDYQNJCY-IJGMFSJMSA-N 428.617 4.273 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@H]1[C@@H]([C@@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2[C@H]1O 2356639109 FBBNBCYJERUAGT-ZVVBTAPFSA-N 431.661 4.338 0 1 IIAF CC[C@@H](C)NC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 3670588 LWOUEEYYBOPJHR-SPLOXXLWSA-N 446.345 4.178 0 1 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)cc1 4041627 NQOKHRADAZFTPC-ILBGXUMGSA-N 431.511 4.342 0 1 IIAF C/C=C1\CO[C@@](C(=O)NCc2cccc(OC)c2OC)(C(F)(F)F)C=C1C=C(C)C 13828936 XOKFVPKRKMYKOY-QMNUCZKJSA-N 425.447 4.490 0 1 IIAF CN(C)CCCOc1cc(C(=O)Nc2cnc3ccccc3c2)n(Cc2ccccc2)n1 26028509 CVAMPYJTJBBDBK-UHFFFAOYSA-N 429.524 4.062 0 1 IIAF COc1ccc(C2=NN(CCCCCCCC(=O)O)C(=O)[C@H]3CCCC[C@H]23)cc1OC 26566968 KPYILSHDSUADBY-OALUTQOASA-N 430.545 4.482 0 1 IIAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21 26638854 VTFUYBNMSGPAQU-AOYPEHQESA-N 429.564 4.143 0 1 IIAF O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@@H]2C1CCCCC1 26946525 BLOLFTVBCGZNLB-LSQMVHIFSA-N 427.548 4.284 0 1 IIAF Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(Oc3ccccc3)cc2)C1 28959553 QMIAWYRBODTBCQ-OAQYLSRUSA-N 440.540 4.479 0 1 IIAF CN(CCc1ccccc1)C(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3)ccc21 29488023 MVLVGDKGZLAWDS-UHFFFAOYSA-N 435.549 4.144 0 1 IIAF COc1ccc(N2C(=O)O[C@H](COC(=O)Cc3ccccc3)[C@H]2Cc2ccccc2)cc1 36176669 SQCWWIPRUWTVIF-DNQXCXABSA-N 431.488 4.418 0 1 IIAF COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCCN(C)C 40845762 LYTSYCHITOYPQD-UHFFFAOYSA-N 448.354 4.366 0 1 IIAF CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4cccc(Cl)c4Cl)c3c2)CC1 40936665 MEBLWRXAWHUORA-UHFFFAOYSA-N 430.339 4.136 0 1 IIAF CN1CCN(c2ccc(-c3cnc4c(c3)[C@@H](Cc3cc(F)ccc3F)CCN4)cn2)CC1 49808509 AICITFZVAAKYOZ-QGZVFWFLSA-N 435.522 4.316 0 1 IIAF O=[N+]([O-])/C(=C\c1cc(Br)cs1)C1=NCCN1Cc1ccc(Cl)nc1 59085717 FWTMQHSXAVVZOV-MLPAPPSSSA-N 427.711 4.091 0 1 IIAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(N)CCC)nn1 70463231 IEYALVQXVFNRIE-VLIAUNLRSA-N 430.446 4.188 0 1 IIAF CC1=Nc2ccc(Cl)cc2[C@H](c2ccccc2)N1CCN1CCN(C(=O)C2CC2)CC1 72123125 LBUDDWJCDOEEEH-DEOSSOPVSA-N 436.987 4.349 0 1 IIAF c1ccc(Cc2nc([C@@H](NCc3ccc4c(c3)OCO4)C3CC3)oc2N2CCOCC2)cc1 72186266 UPCNXPYTSQIKMW-DEOSSOPVSA-N 447.535 4.072 0 1 IIAF CCN1CCC[C@@H](N2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1 73219340 IQJWKDBLIXZGGV-ZBLYBZFDSA-N 446.570 4.395 0 1 IIAF COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4Cl)ccc3n2)cc1 95586096 WRCBLGSACDRFRX-UHFFFAOYSA-N 433.899 4.465 0 1 IIAF O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1 95894438 JIEHPOUDDJEXQY-RJGXRXQPSA-N 437.515 4.113 0 1 IIAF Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OC[C@@H]3CC(=O)C2(N)CC2)no1 96178093 KQBRUNDZNZLBOU-ZDUSSCGKSA-N 427.863 4.431 0 1 IIAF COc1cc(-c2nc3n(n2)[C@@H](c2ccncc2)C2=C(O)CCCC2=N3)cc(OC)c1OC 101891109 IQTTWPFUNXCUON-FQEVSTJZSA-N 433.468 4.037 0 1 IIAF C[C@H]1CC[C@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1 118555192 BVUZOFDSUCGTDO-IRXDYDNUSA-N 431.471 4.027 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCCC2)n2c1COCC2)c1ccccc1C(F)(F)F 146104579 ASJALLLPEUWOMC-GOSISDBHSA-N 449.473 4.154 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cccc(F)c4[nH]3)ccnc2N1 150326942 CEUQODDRPAFSPF-ONTIZHBOSA-N 428.423 4.416 0 1 IIAF COc1ccccc1CNc1cc(-c2ccccc2)nc(NC[C@H]2CC[C@H](C(N)=O)CC2)n1 299827218 OGEBNCUUWACNHB-KESTWPANSA-N 445.567 4.468 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(C)ccc2N=C2N(c3ccccc3)CC[C@]21O 587398062 DRZBUFATPLJSFG-SVBPBHIXSA-N 439.515 4.431 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(c2ccc(Br)cc2)N1 587683094 UQFKLNLPTSIJDT-BMLIUANNSA-N 429.127 4.121 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Br)ncc2O)N1 587687147 XNTBHQHVHOFHNC-PWJLMRLQSA-N 430.115 4.249 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2cccnc2)N1 587706485 QKEJYAHVVBGWHF-BMLIUANNSA-N 431.227 4.283 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)c(F)c(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587715545 IBOVEHCAMBXUQL-ZRNGKTOUSA-N 446.238 4.346 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CCCN2C(=O)c3ccccc3C2=O)N1 587761612 QMADWAIAQYVBJO-BUXKBTBVSA-N 431.305 4.240 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](Cc2ccc(Br)cc2)(C(F)(F)F)N1 962898057 OIQJWKGOLVJJOD-YOEHRIQHSA-N 432.211 4.187 0 1 IIAF Cc1ccc([C@]2(c3ccccc3Br)NC[C@@H]3CC(=O)N(C)c4cccc2c43)nc1 963023773 KWDMQQFLRMWJSG-UPCLLVRISA-N 448.364 4.498 0 1 IIAF COc1cc(N(CC2CC2)c2ccc(C)c3ncccc23)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772605951 JIVYTDGWQIESCZ-RBUKOAKNSA-N 431.492 4.398 0 1 IIAF O=C(NC[C@H](O)C(F)(F)F)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772616523 OVHAKRKWBWZJAC-INIZCTEOSA-N 445.319 4.094 0 1 IIAF CC1(C)[C@@H]2CC(=O)O[C@]2(C)c2nc3c(cc2[C@@H]1O)C1=CC(=O)O[C@H](c2ccoc2)[C@@]1(C)CC3 2356385313 XKLARMZOADMPPA-AWNYEJMNSA-N 449.503 4.160 0 1 IIAF COc1cc(C=CC(=O)O[C@@H]2[C@@H]3CO[C@H](O)[C@@H]3[C@]3(C)C(C)(C)CCC[C@]23C)ccc1O 2356667478 NYSIOBOVZAGWSS-OOPMPXJHSA-N 430.541 4.143 0 1 IIAF COc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)cc1OC 767819 WIPKXBPKAWHATR-GGAORHGYSA-N 436.533 4.216 0 1 IIAF CCCCCNC(=O)c1coc([C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 11680641 BBPRUNPUJIUXSE-SQMWVJLWSA-N 440.540 4.116 0 1 IIAF CC(C)O[C@H]1C[C@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 40918721 FDVXLJKFKUXCSP-QUCCMNQESA-N 428.920 4.237 0 1 IIAF CCN(c1nc(NC[C@H]2CCCO2)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82066431 PWTXPALQTRTEJP-HXUWFJFHSA-N 427.549 4.422 0 1 IIAF CCOC(=O)/N=c1/sc(I)cn1-c1cccc(C(F)(F)F)c1 103272198 JUCTZOGCJBHKSX-WOJGMQOQSA-N 442.200 4.219 0 1 IIAF O=C(c1ccc2ccccc2n1)N1CCN2C(=O)c3ccncc3[C@@]12c1ccc(Cl)cc1 115097495 RQSKGYKHDLHTES-RUZDIDTESA-N 440.890 4.096 0 1 IIAF CN(C)S(=O)(=O)N(CCOC(C)(C)C)c1sc2ccccc2c1Br 115234081 GSTVVLXCPVSXAV-UHFFFAOYSA-N 435.409 4.092 0 1 IIAF CN(C)CCCN1C(=O)[C@@H](CCCN2CCC(c3ccccc3)CC2)C(=O)c2ccccc21 169319129 FQEYWFGBOKCUNX-VWLOTQADSA-N 447.623 4.444 0 1 IIAF Cc1cccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)c1 169354791 UYYIDOZWUDXOBN-ONBPZOJHSA-N 436.571 4.260 0 1 IIAF COc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccco2)cc1 169695080 NHUFTWRRJSHXFE-WOJBJXKFSA-N 432.476 4.239 0 1 IIAF CN(C)CCCN(C)c1ccc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)nn1 169706737 HXRJRZOYIVDQKX-UHFFFAOYSA-N 445.575 4.016 0 1 IIAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@](C)(O)CO2 255219191 IBRKXUSSHOIDKZ-RCYVGORVSA-N 444.612 4.008 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCN(C)C4=O)CC3)cc12 261168663 SMAJHJAMUDHDRW-QAQDUYKDSA-N 443.617 4.320 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(C(=O)O)c3[nH]2)C[C@@H](C)O1 586968158 KTJHDUGOUSWWQZ-OKILXGFUSA-N 449.536 4.110 0 1 IIAF O=c1cccc(-c2nc3cnc(Br)cc3[nH]2)n1CCOc1ccccc1Cl 587063920 DNGUWIJODHVFQM-UHFFFAOYSA-N 445.704 4.282 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(OC)cc3C(F)(F)F)[nH]c2c1 587098580 UACXZNPEZTZWSZ-UHFFFAOYSA-N 427.448 4.288 0 1 IIAF COCOc1ccc([C@]2(c3ccccc3OCOC)CC(=O)c3cc(C)cc(N)c3O2)cc1 587398678 GQRMGHYPUNAJTM-SANMLTNESA-N 449.503 4.452 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cnn(-c4ccc(Br)cc4)c1C)[C@@H](C2)C3=O 587417460 KSYCOZKZPNSAFR-KKSFZXQISA-N 425.282 4.441 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cccn1S(=O)(=O)c1ccc(C)cc1)CC2=O 587484882 HVLXNDQQEWYNFK-QFIPXVFZSA-N 425.506 4.398 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@@H](F)C1 587567029 BLMLJXGLZXIRIG-BSRJHKFKSA-N 429.444 4.072 0 1 IIAF CCOC(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622206 DVZMZEJUTFWPGF-UHFFFAOYSA-N 430.233 4.359 0 1 IIAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)nc1Br 587683125 NYEKIXVYTPWWSD-AYVTZFPOSA-N 430.115 4.378 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)[C@H]1COC[C@H]2CN(Cc2ccccc2)C1 587772564 HZDZBIPMOSBNNY-ATZDWAIDSA-N 445.376 4.096 0 1 IIAF Cc1ccccc1[C@]1(/C=C2\NC(=O)CS2)N[C@H](C)Cc2cc(Br)c(F)cc21 587857127 KFAOCAZQLYUPGN-LYZXJCOBSA-N 447.373 4.379 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(C[C@]3(CC)CC(=O)c4ccccc4C3)[nH]c2c1 587962651 YPLFMKNWEZQEKJ-DEOSSOPVSA-N 439.581 4.361 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cc(Cl)cc3[nH]ncc23)N1 962918499 JCXOUPRTUUBINA-VXKWHMMOSA-N 435.867 4.403 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cncc(-c3ccncc3)c2)N1 962925210 QCNMTHAMFDIGRD-DQEYMECFSA-N 439.471 4.330 0 1 IIAF O=C(O)Cc1ccc([C@@]2(c3ccc(Cl)cc3)NCCc3c(C(=O)O)cccc32)s1 963121118 JCSOIBZCYVSJNC-QFIPXVFZSA-N 427.909 4.164 0 1 IIAF [C-]#[N+]c1cccc(CNC(=O)c2cc(C(=O)N[C@H](CC)c3ccccc3)c3n2CCOC3)c1 1772635536 DDHVABRBZRSAPT-JOCHJYFZSA-N 442.519 4.380 0 1 IIAF COc1ccc(-c2coc3cc(OCCN4C(=O)c5ccccc5C4=O)ccc3c2=O)cc1 1857574865 KHKJAKSQYBCLMQ-UHFFFAOYSA-N 441.439 4.144 0 1 IIAF COCCN1CCC(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1 1857597233 VNJZAHSJAHRBQG-UHFFFAOYSA-N 446.551 4.134 0 1 IIAF O=C1N(Cc2nc3cc(C(F)(F)F)ccc3n2CCCCO)c2ccccc2C12CC2 1857745855 RURGFKZVXVSNMZ-UHFFFAOYSA-N 429.442 4.406 0 1 IIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CN4CCOCC4)C=C3C)o2)cc1 2356833600 KHWSXDSSRUVRKC-QZNHQXDQSA-N 425.573 4.475 0 1 IIAF Cc1cc(=O)n([C@H](C)C(=O)N2CCCc3ccccc32)c2c1c(C)nn2-c1ccccc1 8605081 CNARKGAZNGTHIQ-LJQANCHMSA-N 426.520 4.344 0 1 IIAF COC(=O)[C@@]12C[C@H]3C[C@H](CCOCc4ccccc4)[C@@H]1N(CCc1c2[nH]c2ccccc12)C3 13522285 JDFGPEMCSCTFBG-ZJEYLKNESA-N 444.575 4.452 0 1 IIAF COc1ccc(Cl)c2c1NC(=O)[C@H]2NNC(=S)Nc1cc(Cl)cc(Cl)c1 26659354 QLUOFMSIBIOKQA-AWEZNQCLSA-N 431.732 4.140 0 1 IIAF CN(C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1ccncc1 28006002 NQKPDYHOHCZLJS-DEOSSOPVSA-N 447.970 4.192 0 1 IIAF COc1ccc(N2Cc3cnc(Nc4ccc(F)cc4)nc3N([C@H]3CC[C@H](O)C3)C2=O)cc1 38391688 KXEMINRANVTICS-PMACEKPBSA-N 449.486 4.228 0 1 IIAF in-vivo O=C(N1CCN(c2ccnc3cc4c(cc23)N(Cc2ccccc2)CC4)CC1)C(F)(F)F 45227421 TVULQENGSXNYHG-UHFFFAOYSA-N 440.469 4.008 0 1 IIAF O=C1[C@@H](Cc2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1 45283519 LCJMOOYZLAZDBK-HXUWFJFHSA-N 436.408 4.094 0 1 IIAF CN1CCc2nc(C(=O)NCc3ccccc3NC(=O)c3ccc(Cl)s3)sc2C1 66065921 OXQIEIPMAQNQEY-UHFFFAOYSA-N 446.985 4.028 0 1 IIAF CCOCCN(CCOCC)C(=O)c1cnc(NC2CCCC2)nc1-c1cccc(C)c1 82145735 CHXAHIYHZJBJEW-UHFFFAOYSA-N 440.588 4.322 0 1 IIAF CC(C)NC(=O)N1C[C@@H]2[C@@H](c3ccc(Br)cc3)[C@H](C1)N2Cc1ccc(F)cc1 100088602 GUWRSMRKNGREEE-WKCHPHFGSA-N 446.364 4.358 0 1 IIAF CC1(C)CC2=Nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)[C@H](c3ccc(O)cc3)C2=C(O)C1 103881235 BCTHPGIZAQFWAK-HXUWFJFHSA-N 443.503 4.141 0 1 IIAF COc1cccc([C@H]2c3c(c(O)n(-c4ccc(C(=O)O)cc4)c3O)ON2c2ccccc2)c1 169728044 VCERRUITBYNNCQ-NRFANRHFSA-N 444.443 4.499 0 1 IIAF Cc1nn(C2CC2)c2c1[C@@H](c1ccc(C(F)(F)F)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 220300927 PIWFRDGCNFFYEO-LJQANCHMSA-N 442.441 4.302 0 1 IIAF C[C@H]1CN[C@@H]2C[C@H]3[C@@H](C[C@@]4(C)[C@@H]5CC=C6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@]2(O)C1 255271836 UOWYKLKSHRRHNB-NWWOGLIDSA-N 428.661 4.368 0 1 IIAF CN(C)CCN1CCC(NC(=O)c2ccc(COc3ccc(C(F)(F)F)cc3)cc2)CC1 299831252 NXUYFWZBVKRXHW-UHFFFAOYSA-N 449.517 4.040 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(Cl)nc3[nH]1)C(=O)OC2 586915779 RLJUISJEELFJLG-NYYWCZLTSA-N 427.888 4.426 0 1 IIAF CCCCOc1cc2nc([C@H](C)Sc3nc(N)cc(O)n3)[nH]c2cc1Br 586961815 LZZRAQVKFMIOOR-VIFPVBQESA-N 438.351 4.435 0 1 IIAF COc1cc(/C=C\c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc(Cl)c1OCC(C)C 587047232 UWUWTXIVUQYTLG-FPLPWBNLSA-N 435.933 4.078 0 1 IIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(C)cc(F)c5[nH]4)nc3n2)cn1 587128794 QXGCNQZJAUMXBK-UHFFFAOYSA-N 440.433 4.054 0 1 IIAF CC[C@H](c1nc2c(Cl)cnc(Cl)c2[nH]1)n1cc(I)c(C)n1 587186444 WRHYGFCSRHTYDG-SECBINFHSA-N 436.084 4.374 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348880 HRZOVGBGYBNODK-RDGATRHJSA-N 436.435 4.357 0 1 IIAF COc1cc2c3c(c1)O[C@](CCN1CCOCC1)(c1ccc4ccccc4c1)[C@@H](C2)C3=O 587441472 FUNATJQTCJBJFF-WNCULLNHSA-N 429.516 4.214 0 1 IIAF CCN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587592022 GZSDQQJTOAEUGV-JYFHCDHNSA-N 430.504 4.237 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCCn3ccnc3)c2)N1 587754847 NGXSOXJQKPPYPH-SZNDQCEHSA-N 430.321 4.487 0 1 IIAF COC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802345 LKPYCEZYKDETRP-WIUDPPPLSA-N 431.305 4.329 0 1 IIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc(N)cc3)ccn2)CC1 653727923 ONUKKSGYYNTYEV-RQNQAMLKSA-N 428.580 4.496 0 1 IIAF CCCN1[C@@H](C)Cc2ccccc2C12CCN(S(=O)(=O)c1ccc(OC)cc1)CC2 963243992 VEFRBDGYSNSRFC-IBGZPJMESA-N 428.598 4.032 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC2(CCNCC2)C1 1772573154 LLLQSNRFSNRBES-UHFFFAOYSA-N 442.441 4.267 0 1 IIAF CCOC(=O)/C=C/c1cc(OC)c(OC)cc1/C=C/c1cc(OC)c(OC)c(OC)c1 1772631611 ACHMWHZIAQGNBC-BNFZFUHLSA-N 428.481 4.476 0 1 IIAF O=c1nc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)c(OCc3ccncc3)ccc12 1772644352 MAFYZRVCSXDFAR-UHFFFAOYSA-N 449.894 4.319 0 1 IIAF O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC[C@H]3CCCC[C@@H]32)ccc1F 1857759319 LTHMCIIOYDVCNX-XCLFUZPHSA-N 438.471 4.309 0 1 IIAF COc1cc(C(=O)Nc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)cc(OC)c1OC 1911576526 WQTVRWCVAHJCLE-UHFFFAOYSA-N 442.418 4.495 0 1 IIAF CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 756326 BJPAZIYKXVMNLY-MBSDFSHPSA-N 437.584 4.017 0 1 IIAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760719 WULMPJTUUOBXHP-RBBKRZOGSA-N 428.573 4.379 0 1 IIAF CC[C@@]1(C(=O)c2ccc(C)cc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC 973885 IWAZIUKVVBHKEO-HSQYWUDLSA-N 443.293 4.212 0 1 IIAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4049239 PRJHSLALXYGMLB-IRLDBZIGSA-N 429.923 4.173 0 1 IIAF Fc1cc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)ccc1Cl 15779247 PMJXXHHMIPXPJZ-UHFFFAOYSA-N 426.879 4.342 0 1 IIAF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@H](C2)N3Cc2ccoc2)c2cncnc2)cc1 28391382 RHQTZFHLUARZTD-PSWAGMNNSA-N 428.536 4.448 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@H](C)[C@@H]2[C@@H]1O 33904879 ZMQHBXHXYMNXBF-BYHOCYMWSA-N 447.645 4.049 0 1 IIAF biogenic CCC(CC)c1nc2c(NCc3ccc(F)cc3)ncnc2n1CCCN1CCCC1=O 82186026 XUATZAOSOISKFP-UHFFFAOYSA-N 438.551 4.494 0 1 IIAF CC(C)N1C(=O)[C@H](CCn2cnc3c(NCc4ccccc4)ncnc32)[C@H]1c1ccccc1 84710962 NTOZBYZPTGRAEL-FYYLOGMGSA-N 440.551 4.437 0 1 IIAF O=S(=O)(c1ccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)cc1)N1CCOCC1 95602113 YCHHZEQRSHMWOM-UHFFFAOYSA-N 446.532 4.061 0 1 IIAF Cc1nnc(CNC(=O)c2cn(C3CCC3)c(C)c(-c3cccc(C(F)F)c3)c2=O)o1 149812563 FBAQBNGOZJQHMH-UHFFFAOYSA-N 428.439 4.108 0 1 IIAF CNC(=O)c1cc(F)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 169031279 RFXLZLOSWGJUJY-UHFFFAOYSA-N 430.487 4.077 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@H](OC(C)=O)C[C@H]1[C@@H]3[C@@H](OC(C)=O)CC[C@@]3(C)CC[C@@H]12 238731217 OJSAVMGAXLXWAY-URGXWBKESA-N 434.573 4.434 0 1 IIAF CC(=O)C1(c2ccccc2)CCN([C@@H]2C[C@H](OCc3ccc(F)cc3)CC[C@H]2O)CC1 473111494 ZWSLMUONSGTQTD-UBFVSLLYSA-N 425.544 4.247 0 1 IIAF CC(C)Oc1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1 586943441 WVAXWPCISYOBHB-UHFFFAOYSA-N 428.341 4.178 0 1 IIAF COc1cccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c12 586968023 JIKBOWMCYPAJEF-GASCZTMLSA-N 435.553 4.421 0 1 IIAF COC(=O)c1cc2nc(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2cn1 587071679 OOAMHXOUPOWVLS-CQSZACIVSA-N 430.892 4.206 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(F)c(OC)c(F)c4)[nH]c3c2)cc1 587134945 XNGBZQXBAKLUNQ-UHFFFAOYSA-N 445.447 4.326 0 1 IIAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(F)c(Br)c2[nH]1 587181707 ACSRSUQXNZAIBR-SSDOTTSWSA-N 449.065 4.183 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(COc1ccc4c5c(c(=O)oc4c1)CCCC5)[C@@H](C2)C3=O 587450273 FHSVECQXVFRACL-RXFWQSSRSA-N 432.472 4.266 0 1 IIAF O=C(O)CC[C@@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555648 HICBYGNYQLMXQN-REWPJTCUSA-N 426.371 4.392 0 1 IIAF CC(=O)OC[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570015 UAMGPTFIXFJPGT-NZQKXSOJSA-N 426.371 4.091 0 1 IIAF COC(=O)C[C@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587712181 ZXEKZAIXOGMRJK-CPFSXVBKSA-N 434.174 4.078 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1CCCc3cccc2c31 587790827 JARZQQDKRWRCFJ-IPQOISQHSA-N 443.316 4.101 0 1 IIAF C[C@@]1(Cn2ccnc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008300 DEDXNUZQBQQDOL-GBXCKJPGSA-N 448.910 4.085 0 1 IIAF Cn1cc(-c2ccc3nc(NC(=O)c4cc(F)ccc4F)cn3n2)c(-c2ccc(F)cc2)n1 1772604932 OAIIXWBCNRTLPD-UHFFFAOYSA-N 448.408 4.466 0 1 IIAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)C(F)(F)F)c1O 1772623969 JAHPQYLVEHINFS-LLVKDONJSA-N 440.871 4.390 0 1 IIAF C[C@@H](Cc1cc2ccccc2[nH]c1=N)C(=O)N1CC[C@H]2OCCC[C@@]2(Cc2ccccc2)C1 1857578051 GHLVSAXYXZMNAR-CHDKBHGASA-N 443.591 4.466 0 1 IIAF CCN(CC)CCCNc1cc2nc(/C=C3\C(=O)Nc4ccccc43)nc(O)c2cc1F 1857645325 JRDRQRMERKSPRD-SSZFMOIBSA-N 435.503 4.111 0 1 IIAF COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@H](CCO)Cc1ccccc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c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4043475 OUYVFGVLTQUBDX-ZCYQVOJMSA-N 431.536 4.150 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216313 RUOUPOVYMKKCQO-DQLDELGASA-N 437.943 4.230 0 1 IIAF Cc1ccc(N2C(=O)CN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)C2=O)cc1 13492839 DHRVFYPUBAVXCQ-UHFFFAOYSA-N 432.263 4.450 0 1 IIAF O=C(N1CCC(CCN2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 13534292 BXSCQQSXYILOPY-RDGATRHJSA-N 434.571 4.424 0 1 IIAF O=C(CCCCCN1CCN(c2nc3ccccc3[nH]2)CC1)N[C@H]1CCCc2ccccc21 13586540 XJDKGSGTCUENMS-QHCPKHFHSA-N 445.611 4.439 0 1 IIAF CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@@H](O)CC(=O)O 26190087 FJBDYSRTNGPUEY-BOZGQFBRSA-N 438.499 4.402 0 1 IIAF FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)[C@@H]1CCCCN1 28527902 YRSRRAAXPPLRKW-FQEVSTJZSA-N 438.482 4.189 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3cccc(NC(=O)N(C)c4ccccc4)c32)cc1 40764324 LQRQOMAGHRAXQF-UHFFFAOYSA-N 437.521 4.115 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)cnn2-c2ccccc2)cc1 73161015 PYOYGEPMAQZLDH-UHFFFAOYSA-N 438.553 4.044 0 1 IIAF O=C(NCCc1ccccc1)C1=CC[C@@]23CCN(CC4CC4)C[C@@]2(C1)Cc1ccc(O)cc13 101504023 NTHJVYXPTLUAPN-VMPREFPWSA-N 442.603 4.367 0 1 IIAF CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1 200517453 KRYNINNUFDZTED-UHFFFAOYSA-N 428.920 4.218 0 1 IIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(F)cc(F)c2[nH]1 586978581 XNESGBNBMSRAHN-NSHDSACASA-N 447.077 4.314 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(C(=O)N(C)C)cc3[nH]1)N2 587030804 ILFQQFHCVHYDSP-GFQQVXNGSA-N 441.582 4.392 0 1 IIAF FC1(F)Oc2cc3nc(CCn4cc(Br)c(C(F)(F)F)n4)[nH]c3cc2O1 587117515 FBYQJBBVHOTSNF-UHFFFAOYSA-N 439.138 4.105 0 1 IIAF CN(C)C(=O)COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587333542 GPSDPMZADZCYLK-RSXGOPAZSA-N 449.478 4.273 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/N(C)C)(c2ccc3c(c2)OCO3)N1 587739963 IWDCQSCOAGFMKG-SXXZPNDHSA-N 433.321 4.170 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587808756 PDZQTXBPJZMNBA-QVXRUGPVSA-N 432.333 4.492 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587849715 NBRGPLIPCMPDNF-DJJJIMSYSA-N 426.351 4.120 0 1 IIAF CCCN1CCN(c2ncnc3sc(C(=O)Nc4cnc5ccccc5c4)c(C)c23)CC1 618007524 SPACWWUNQAAXBZ-UHFFFAOYSA-N 446.580 4.332 0 1 IIAF CC(C)(C)OC(=O)NCC1([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)CCC1 962658603 DNYRNOIMFYGGMY-UQBPGWFLSA-N 439.556 4.070 0 1 IIAF NC[C@@]1(c2ccc(-c3ccccc3)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962995762 OSGWPJQREFQTIN-XXBNENTESA-N 428.866 4.086 0 1 IIAF CN1CCCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772606950 JXWDNLSXMYYLAM-UHFFFAOYSA-N 430.430 4.219 0 1 IIAF Cn1c(SCc2ccc(C(=O)Nc3ccccc3N)cc2)nc2cc(F)ccc2c1=O 1857610410 AKVMWRBPAPRPSU-UHFFFAOYSA-N 434.496 4.199 0 1 IIAF Cc1cc(C)nc(NC(=S)N2CCC[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)C2)c1 1857752180 RNRYIYVKSRRYPH-QGZVFWFLSA-N 436.503 4.308 0 1 IIAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@]1(O)[C@@H]2C 2356321892 DAKLXEPWJRHWAC-YGBYJKDCSA-N 442.596 4.216 0 1 IIAF CC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(C)[C@@H]2CC=C3CO[C@H](O)[C@H]3[C@H]12 2356655026 UITHWVGXMVBRMY-XRUNBEBISA-N 430.585 4.277 0 1 IIAF COc1ccc(NC(=O)[C@@]2(C)Cc3c(-c4cccc(NC(C)=O)c4)ccnc3O2)cc1OC 61926839 KINKAABFOFJYOP-RUZDIDTESA-N 447.491 4.057 0 3 IIAF Cc1cc(CCC(=O)O)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 12352736 QKAUOZDTEZWAOG-JYRVWZFOSA-N 441.850 4.159 0 1 IIAF COc1cc(CCCc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc(OC)c1OC 13490526 XQYMFFPNXONBFL-UHFFFAOYSA-N 434.488 4.434 0 1 IIAF COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2Cl)CC1 13526322 VUZROXDIJDWGAH-OUKQBFOZSA-N 427.976 4.080 0 1 IIAF CCN(CC)C1CCC([C@H]2c3cc4c(cc3O[C@H](N3CCOCC3)[C@H]2C)OCO4)CC1 17250852 OHPQBXGMPNAMEP-DNKLIRRPSA-N 430.589 4.086 0 1 IIAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1)C1CCCCC1 33638796 IYKROJAYIRPQSI-FXAWDEMLSA-N 437.565 4.037 0 1 IIAF biogenic COCCCN1CCC2(CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O 64526988 OSHRWRVKFQPIGT-UHFFFAOYSA-N 428.523 4.405 0 1 IIAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCCCC3)c(Cl)c2)n1 72122783 DCOAVQONBATLSC-UHFFFAOYSA-N 435.919 4.451 0 1 IIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)N3CCCCC3)co2)cc1 82070627 RRGWHRNXCGURLO-SFHVURJKSA-N 427.545 4.432 0 1 IIAF CCCCCNC(=O)[C@@H]1CCCN1c1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 82195531 ZTTQOXKBTITDKN-KRWDZBQOSA-N 433.574 4.111 0 1 IIAF COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1 100106653 FRQCIEWKHHNSSZ-ZUQZZMKOSA-N 441.575 4.004 0 1 IIAF Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCOCCO2)cc1 103178213 QVOIEZBLTDUYGB-RUZDIDTESA-N 437.492 4.074 0 1 IIAF CC(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1 117764105 XBEYVXMISRCNDH-SFHVURJKSA-N 431.577 4.260 0 1 IIAF CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(=O)[C@H]1O 139339544 IXSUXTFITVQDNV-XKCSPQBFSA-N 442.593 4.007 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]2C[C@@]21C(=O)N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C 197895565 NFEMYNNFAFJLGS-YWWYGGSTSA-N 440.584 4.233 0 1 IIAF Cc1noc(C)c1-c1cc([C@@](O)(c2ccccn2)c2ncccn2)c2nc(C3CC3)[nH]c2c1 219373869 LZZFSNNKQVNZEY-RUZDIDTESA-N 438.491 4.181 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586935701 GCZLHOOBOXGNKQ-AWEZNQCLSA-N 435.830 4.448 0 1 IIAF CC(C)COc1cc2nc([C@@H](C)Sc3nc(N)cc(O)n3)[nH]c2cc1Br 586962986 VYLMZQMYUZGSOB-SECBINFHSA-N 438.351 4.291 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4c(C(=O)O)cc(F)cc4[nH]3)cc2cc1Br 586998449 KDPRVWSWZYXGON-UHFFFAOYSA-N 447.216 4.335 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C(=O)O)cc3[nH]2)c1 587050693 ZVRZIBKNPNNKTM-UHFFFAOYSA-N 428.876 4.224 0 1 IIAF COc1cc(Cl)cc(C=O)c1OCc1nc2ccc(I)cc2[nH]1 587065233 MPSRNHREYYRKEN-UHFFFAOYSA-N 442.640 4.221 0 1 IIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(Cl)ccnc2[nH]1 587141482 QZHFZCAGZNUWMH-CQSZACIVSA-N 431.320 4.470 0 1 IIAF Nc1ccc(-c2ccc3nc([C@@H]4CC(=O)N(Cc5ccc(F)cc5F)C4)[nH]c3c2)cc1N 587151211 XFKCMQVZERGSQK-MRXNPFEDSA-N 433.462 4.189 0 1 IIAF COc1cc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2cc1OC 587170598 RGMDLAQPYCVEGP-UHFFFAOYSA-N 433.486 4.249 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2cccc(Br)c2[nH]1 587180210 KLPJEUXILZMWGL-UHFFFAOYSA-N 444.070 4.188 0 1 IIAF COc1cc([C@@]2(CCC(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccn1 587341999 YCQHUJPNMIPABQ-LADGPHEKSA-N 437.423 4.054 0 1 IIAF CCOC(=O)C[C@]1(Cc2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573324 VXBQNSGVKHOPED-RDGATRHJSA-N 436.435 4.428 0 1 IIAF Cc1cc(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cncn1 587757236 GLOWSVSPDCOLAO-LHSJRXKWSA-N 429.337 4.468 0 1 IIAF COC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587801044 CVGMGSIVZJAWGI-MQJDWESPSA-N 431.305 4.329 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](O)C=C2CCCCCCC(=O)O)N1 587829181 WIIMVINUSXOHPA-ZQWRNJAYSA-N 440.353 4.434 0 1 IIAF CCCCOc1ccc(C(=O)NCC(=O)n2nc(-c3cccc(F)c3)cc2OCC)cc1 587871060 YELATDPXGVGINW-UHFFFAOYSA-N 439.487 4.337 0 1 IIAF COc1ccc([C@@]2(c3cc(F)cc(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)cc1F 962926176 AIBWCJBRTQLKFM-VWLOTQADSA-N 440.465 4.252 0 1 IIAF C[C@H]1C[C@@H](C)N(Cc2ccccc2)C[C@@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962976813 OOWCSDULHMKSNW-MEPMFARVSA-N 434.914 4.343 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cc(Br)c(Br)o1 963602649 AJDNNKMSDCFGTP-AYVTZFPOSA-N 431.124 4.445 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C=C2C(=O)OC[C@]23CC[C@H](C)[C@]2(C[C@H](c4ccoc4)OC2=O)[C@@H]3C1 2356693243 DLLARZGQLPQITN-HZSXIZPSSA-N 440.492 4.051 0 1 IIAF CC(=O)Nc1ccc(CN2C(=O)[C@H](Cc3ccccc3)ON=C2c2cccc(F)c2)cc1 61926308 SDECTLVWLWFKPM-QHCPKHFHSA-N 431.467 4.116 0 3 IIAF c1ccc(OCc2nnn[nH]2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1 28219474 MIYCVNSXYWJAQH-UHFFFAOYSA-N 439.475 4.485 0 1 IIAF Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(OC(F)(F)F)cc2)o1 28571629 DGNUQLFQESEHEK-UHFFFAOYSA-N 431.378 4.119 0 1 IIAF O=C(Nc1ccc(-c2ccc(NC(=O)Nc3ncccn3)cc2)cc1)Nc1ncccn1 68576635 SGPSAVQEULAAOS-UHFFFAOYSA-N 426.440 4.222 0 1 IIAF biogenic COc1ccccc1CCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccco1 82143016 QDHGTYWNEPXUOM-ROUUACIJSA-N 434.540 4.200 0 1 IIAF CC(C)=CC(=O)O[C@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 85989725 BOMPXBBNKNYVGU-PKTZIBPZSA-N 428.481 4.472 0 1 IIAF biogenic Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21 95877581 HXRKXYBXDHOENP-QFZRFWILSA-N 434.561 4.200 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 201106280 YYJJRJRGMCXSAI-YNSGVOSJSA-N 428.573 4.090 0 1 IIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc5nc(C)ccc5c4[nH]3)c2)o1 586922689 BJKBGVJRJSSUPJ-UHFFFAOYSA-N 433.493 4.006 0 1 IIAF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc3c(c2[nH]1)CCCC3 587002782 NUJLTGDMRAVSKL-UHFFFAOYSA-N 426.314 4.172 0 1 IIAF COC(=O)c1cc2[nH]c(/C=C/c3cccc(I)c3)nc2cc1OC 587183981 MVDBXBUGTIRZDO-VOTSOKGWSA-N 434.233 4.133 0 1 IIAF Ic1nccnc1-c1nc2cccc(OCc3ccccc3)c2[nH]1 587186819 VRFUUINGDARIHH-UHFFFAOYSA-N 428.233 4.204 0 1 IIAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1 587240962 MGWLNEOWXWGGRF-UHFFFAOYSA-N 435.553 4.423 0 1 IIAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587542672 AVKCVYQKQNNOKV-KEQGGVEFSA-N 432.419 4.481 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)CCC(=O)O)(c2ccccc2)N1 587828679 PHFVOERKEUQLEF-ZSEKCTLFSA-N 434.305 4.190 0 1 IIAF COc1cccc(OC)c1[C@@]1(CCC(=O)O)c2cccc(F)c2CCN1[C@@H]1CCSC1 962710153 PKKNQTPJZPTCOG-VOIUYBSRSA-N 445.556 4.315 0 1 IIAF COC(=O)C1=NN(c2cccc(Cl)c2)C=C[C@@]12c1c(F)cccc1C[C@@H]1CCCN12 963102451 MTXQGDNGQJYQKT-GAJHUEQPSA-N 425.891 4.258 0 1 IIAF C[C@@]1(c2cccc(CO)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963451660 WDZLKRBLDCGYNP-WNCULLNHSA-N 440.499 4.075 0 1 IIAF COc1cc2c(cc1OC)-c1nc3ccc(C)cc3c(NCCCN3CCOCC3)c1C2 1857620134 UGKPBHXABHMKKF-UHFFFAOYSA-N 433.552 4.266 0 1 IIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C@H](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356826902 HLJNRIFUJYANGT-WUNZNTDPSA-N 443.676 4.109 0 1 IIAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(C(C)(C)C)cc1 95596274 AJXIAISTEXNTHM-OAQYLSRUSA-N 433.556 4.405 0 3 IIAF COc1ccc([C@]2(O)OC(=O)C(c3ccc(OC)c(OC)c3)=C2Cc2ccccc2)cc1 13761536 LXPHVGHGSNLHAG-SANMLTNESA-N 432.472 4.111 0 1 IIAF O=P(O)(O)C(F)(F)c1ccc(C[C@H](c2ccccc2)n2nnc3ccccc32)cc1 14953433 ZCRYOGHINJUGNK-HXUWFJFHSA-N 429.363 4.490 0 1 IIAF CC[C@H](C)[C@H](NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O 26772173 QNCAEINNKYAMHG-YBTHPKLGSA-N 427.497 4.321 0 1 IIAF biogenic CC(C)(N)C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(CCc3ccccc32)CC1 28258247 LXMMCAMVSXZVFP-HSZRJFAPSA-N 439.644 4.076 0 1 IIAF CN(C)C(=O)c1cccc(Nc2nsnc2N[C@H](c2ccccc2)C(F)(F)F)c1O 40393459 NCGKJISZBYAIJV-OAHLLOKOSA-N 437.447 4.405 0 1 IIAF Cn1c2ccccc2c2nnc(Sc3nc(NC(C)(C)C)nc(NC(C)(C)C)n3)nc21 49820400 OHSIJFZLNLYWIC-UHFFFAOYSA-N 437.577 4.274 0 1 IIAF CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc(C)cc3)C(=O)[C@@]12C 82052748 VNWLBCGGEGRUQX-VWLOTQADSA-N 430.460 4.299 0 1 IIAF CCCCc1c(C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 100794324 BTCOKWCUDKSNMX-CNVJREJJSA-N 434.580 4.070 0 1 IIAF C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2cccc(C(F)(F)F)c2)C1 116978497 JFVDBURTBDBXSN-CYBMUJFWSA-N 447.461 4.078 0 1 IIAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCCN2CCN(C(C)C)CC2)cc1 169702693 DFFKMCAWTADECS-UHFFFAOYSA-N 433.644 4.458 0 1 IIAF O=C1Nc2ccccc2CN1C[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)CC1 299866697 WFROGKAFEDXFNQ-MEMLXQNLSA-N 432.568 4.189 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(N(C)C)cc1 299884008 SJGURFLMACIANC-DLEAACBMSA-N 440.540 4.158 0 1 IIAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(Sc3ccccc3)cc2[nH]1 586959545 RALFVBCSMCKDMQ-OAQYLSRUSA-N 425.535 4.183 0 1 IIAF CCc1ccccc1NC(=O)c1nc2c(Cl)ncc(I)c2[nH]1 587240931 LNQDNJMVVJRAOU-UHFFFAOYSA-N 426.645 4.031 0 1 IIAF CCOC(=O)[C@@H]1CCSCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587374510 OXUYRNSKEAVJKV-JXHRLWIKSA-N 430.497 4.335 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(F)ccc(I)c1F)[C@@H](C2)C3=O 587429315 UFMPLKBVIDVFQF-HUTHGQBESA-N 428.172 4.067 0 1 IIAF CC(C)(C)OC(=O)N1[C@H]([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)COC1(C)C 587585817 GPKAFSFJQDLIMW-RRMPHLOHSA-N 441.480 4.094 0 1 IIAF O=C(c1cc(-c2ccccc2)[nH]n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658380 NYXCQMWVNMVECR-UHFFFAOYSA-N 428.398 4.420 0 1 IIAF CCn1cc(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587717028 FFHMPWXGFGXLQU-GIGQVBGESA-N 444.295 4.381 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@](C)([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c3cccc1c32 963027533 ONJVFJMCDWCFLQ-JDITYXQVSA-N 435.568 4.091 0 1 IIAF CO[C@H]1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)NCc4ccccc4)c(F)c3)n2)CC1 1772657250 KYWPHHGZULMIRX-UAPYVXQJSA-N 434.515 4.468 0 1 IIAF O=C1C(=O)N(CCCCCCN2C(=O)C(=O)c3cc(Cl)ccc32)c2ccc(Cl)cc21 1857772635 XRDXBHJRVRCUDK-UHFFFAOYSA-N 445.302 4.313 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)C=C(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C 2356750848 HQTJHTMBKSOUFU-FCHUYYIVSA-N 426.465 4.393 0 1 IIAF CN(CCc1ccccn1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12307833 PFHIYNBWZQIXDS-UHFFFAOYSA-N 443.591 4.482 0 3 IIAF Fc1ccccc1N1CCN([C@H](c2cccs2)c2nnnn2CCc2ccccc2)CC1 32303490 WPHIDJCZIKTYNE-HSZRJFAPSA-N 448.571 4.028 0 3 IIAF CN1C(=O)[C@@H](NC(=O)Nc2ccc3ncccc3c2)N=C(c2ccccc2)c2ccccc21 13733044 HTXFPYKAMXDISC-XMMPIXPASA-N 435.487 4.196 0 1 IIAF C/C=C1\CO[C@](C(=O)NCc2cccc(OC)c2OC)(C(F)(F)F)C=C1C=C(C)C 13828938 XOKFVPKRKMYKOY-YIDVQRCCSA-N 425.447 4.490 0 1 IIAF C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@H]2OC1(O)C(=O)c2ccccc2C1=O 28639314 PSDYWXVFQWCFEU-CIYPTVQOSA-N 434.532 4.281 0 1 IIAF C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CCc2ccccc2C1 38347086 MLYQDOZQEYXGTC-CYFREDJKSA-N 428.532 4.058 0 1 IIAF CCc1ccc(Cc2ccc(Cn3c(=O)oc4ccc(OCC(=O)OC)cc43)cc2)cc1 42887865 WXGQWFAXMSRSOW-UHFFFAOYSA-N 431.488 4.348 0 1 IIAF Cc1ccc([C@@H]2C(c3ccccc3)=NN(c3ccccc3)C23C(=O)OC(C)(C)OC3=O)o1 64521346 XMAAEPWCNIZGLB-HXUWFJFHSA-N 430.460 4.171 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)cc31)CNCCC2 68248169 KTVJCRABCWFUNK-UHFFFAOYSA-N 438.453 4.446 0 1 IIAF CN(C)CCCNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1 73141062 MOMLYJAPVMBTQK-UHFFFAOYSA-N 439.519 4.110 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)c1 95874428 BDBWBOOYTAQCOQ-HZFUHODCSA-N 427.592 4.482 0 1 IIAF O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1cccnc1 95894245 TUENVKXVTZKFQN-RJGXRXQPSA-N 434.927 4.116 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4ccc5cc(Cl)ccc54)ccc31)[C@@H]1CC[C@H](C2)N1 96175340 ZLASHUVQQKMMEA-QAPCUYQASA-N 425.941 4.373 0 1 IIAF O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166696382 ROVKZKSUKSIJRM-QHCPKHFHSA-N 444.535 4.394 0 1 IIAF Cc1nc(-c2ccc(F)cc2Cl)c2c(N3CCc4nc(C5CC5)ncc4C3)ncnn12 169711809 QZJCVZCHEHLGQZ-UHFFFAOYSA-N 435.894 4.122 0 1 IIAF O=S(=O)(NCCc1nc2cc(Cl)c(F)c(F)c2[nH]1)c1c(Cl)cccc1Cl 586942389 FAVQZVXAQKGLIY-UHFFFAOYSA-N 440.686 4.322 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(C(=O)O)c(F)cc3[nH]2)c1 587049078 OIONTUDFWKBLTL-UHFFFAOYSA-N 446.866 4.364 0 1 IIAF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2nc(Br)c[nH]c-2n1 587091048 GLAANNWASRQMJF-UHFFFAOYSA-N 442.117 4.089 0 1 IIAF COC(=O)CC[C@@]1(c2ccccc2N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338039 QHGJRFSOALLLSL-ZCYQVOJMSA-N 435.451 4.321 0 1 IIAF CCC[C@]1(/C(=C\N(C)C)C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338349 PQJCJAHIZKREGA-KWNOZTJXSA-N 441.499 4.438 0 1 IIAF Cc1ccccc1[C@]1(CN2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348489 XSEFWPXNWZUCQI-BDYUSTAISA-N 447.506 4.426 0 1 IIAF COC(=O)[C@H]1Cc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2[C@H]1C(=O)OC 587363789 VMCQRBPFXODZSW-JXFKEZNVSA-N 431.444 4.259 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)nn3c1nc(N1CCCC1)c1ccccc13)O2 587394795 JPDZDANHMIOQJL-OAQYLSRUSA-N 427.508 4.388 0 1 IIAF Nc1nc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1-c1ccccc1 587552014 MHNDRGIBOOPJSM-UWJYYQICSA-N 433.851 4.516 0 1 IIAF Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c12 587651079 BKDOIBSHMSIIQU-UHFFFAOYSA-N 434.814 4.389 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1 587661085 MBVPZRUEKOYEKV-MRXNPFEDSA-N 437.471 4.100 0 1 IIAF COC(=O)C[C@@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587712187 ZXEKZAIXOGMRJK-WPPNPWJKSA-N 434.174 4.078 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/N(C)C)(c2ccc3c(c2)OCO3)N1 587739961 IWDCQSCOAGFMKG-CGFBJWSVSA-N 433.321 4.170 0 1 IIAF COc1ccccc1CNC(=O)C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587755416 OEQVPMROYRRTDH-LRTDBIEQSA-N 435.337 4.053 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCN2C(=O)c3ccccc3C2=O)N1 587758833 DQNSGWPUAJIQNN-XUSGNXJCSA-N 431.305 4.024 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(=O)O)nc2-c2ccccc2)N1 587761659 BTYBMJCAMJDYFQ-GTJPDFRWSA-N 444.304 4.160 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccccn2)(c2ccccn2)N1 587767820 BFLWMCICKPAYNQ-PEBXRYMYSA-N 440.316 4.429 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1C(=O)[C@@H]2C(=O)C1CC1 587824842 ZDESDWPWUKRKHU-PHHMQTKSSA-N 428.301 4.158 0 1 IIAF Cc1cc2c(cc1F)[C@@](c1cccc(Br)c1)(c1c[nH]c(C(=O)O)c1)NCC2 962373832 JYKKLAAYOBVSNP-OAQYLSRUSA-N 429.289 4.361 0 1 IIAF COc1cccc([C@]2(c3ccccc3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)n1 962661900 IHPRLTRZWLVMGB-SVBPBHIXSA-N 439.515 4.029 0 1 IIAF COc1cccc2ccc([C@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)nc12 963132819 CNCGRGDPTDGODP-YJBOKZPZSA-N 441.509 4.036 0 1 IIAF COc1cc(C(=O)N[C@H](COC(=O)NC(C)(C)C)c2ccccc2)ccc1-c1cn[nH]c1 1772636328 AQFNYWZXUKXWDN-HXUWFJFHSA-N 436.512 4.081 0 1 IIAF O=C(c1nn(-c2ccccc2)c2c1C[C@@H](NCc1ccc(F)cc1)CC2)N1CCCCC1 1857616171 NABHASRRFFIFHH-NRFANRHFSA-N 432.543 4.285 0 1 IIAF CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2-c2ccccc2)CC1 13764534 GUKVULLJWDLSGZ-UHFFFAOYSA-N 443.595 4.075 0 1 IIAF CC(C)=CC[C@@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C=CC(C)(C)O4 14690572 WDKDKBZGSVJWSD-LOSJGSFVSA-N 436.460 4.190 0 1 IIAF biogenic,in-vitro CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OC)C1=O 15955834 SGGLOEQDPJXEGS-PXDATVDWSA-N 431.536 4.052 0 1 IIAF biogenic COc1ccc(N2Cc3cnc(Nc4ccc(F)cc4)nc3N([C@H]3CC[C@@H](O)C3)C2=O)cc1 34799993 KXEMINRANVTICS-VQTJNVASSA-N 449.486 4.228 0 1 IIAF in-vivo CC(C)N(c1ccc([C@](C)(O)C(F)(F)F)cc1)S(=O)(=O)c1cc(N)ccc1Cl 34891749 RUOJKVSVEWINHU-KRWDZBQOSA-N 436.883 4.296 0 1 IIAF Cc1cc(C)cc(Oc2c(CN3CC=CC3)c(C)[nH]c(=O)c2I)c1 45254161 YNOONEZCAUUKCF-UHFFFAOYSA-N 436.293 4.069 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc31)CN1CCC[C@@H]1C2 68249188 HAQVOPLGJCNGBR-HXUWFJFHSA-N 425.532 4.429 0 1 IIAF COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1C 115921449 VBTJGVAETCYETH-UHFFFAOYSA-N 437.580 4.483 0 1 IIAF CC(C)(C)NC(=O)[C@@]1(CCc2ccccc2)OC(=O)[C@@H](c2ccc(C(C)(C)C)cc2)C1=O 169718188 HYNUJBIRLRRNDI-IDISGSTGSA-N 435.564 4.480 0 1 IIAF Nc1ncc(-c2ccc(NC(=O)c3cc(Br)cc(Br)c3)cc2)[nH]1 299826504 DJCYUEJDHRDMPJ-UHFFFAOYSA-N 436.107 4.436 0 1 IIAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586916470 MPDABMVCCJBTDI-XOBRGWDASA-N 429.270 4.240 0 1 IIAF C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 586961179 GCXQEGAAWBXTSL-RXMQYKEDSA-N 434.241 4.275 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(Br)cc(C)c4[nH]3)cc12 587038049 POPHQVLLVXEWCU-SNVBAGLBSA-N 432.347 4.381 0 1 IIAF COC(=O)[C@H]1C(=O)N(C(C)C)c2sccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587536309 UGFKPJKXTLQJTQ-NTKDMRAZSA-N 439.533 4.032 0 1 IIAF CCOC(=O)C[C@]1(c2sc(C)nc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615471 XCLJJRHZXSNTEP-CVDCTZTESA-N 439.489 4.276 0 1 IIAF Cc1nc(-c2cnccn2)sc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615670 XLCARZMJAOTUQB-MBSDFSHPSA-N 431.473 4.491 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587760320 XRXMCMLNYXTLTJ-NSPYISDASA-N 431.309 4.441 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC23CN(C(=O)OC(C)(C)C)C3)N1 587769352 AOVHUIAGCGXRQD-MPBGBICISA-N 425.342 4.349 0 1 IIAF C[C@H]1CN(c2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)C[C@H](C)O1 587771784 XSRRWRSRIHPSOW-IDGQHGNYSA-N 434.353 4.220 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587794952 WRXFFUKCFVWAKB-QKVFXAPYSA-N 429.289 4.441 0 1 IIAF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1OCCNC(=O)c1cccnc1 653823281 VMNSQWJMRKGAFN-UHFFFAOYSA-N 443.425 4.470 0 1 IIAF CC(=O)CC[C@@]1(C(C)C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962633133 USTVNAHUZVCTPR-GBXCKJPGSA-N 431.529 4.356 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@@](C)(c3ccccc3NC(=O)OCC(F)(F)F)c3cccc1c32 963036758 VJUAOQYDGHLLIS-ASSNKEHSSA-N 433.430 4.114 0 1 IIAF CC(C)(C)NC(=O)[C@@H]1CCN(Cc2cccc(NC(=O)Cc3ccc(F)cc3Cl)c2)C1 1772608273 AUBOSVZOUKPBHH-GOSISDBHSA-N 445.966 4.397 0 1 IIAF CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1O)[C@H](O)C3=O)C=CC(C)(C)O2 2356397755 IDUZXXVWQZBMFV-ZJSXRUAMSA-N 438.476 4.174 0 1 IIAF C[C@@H]1[C@@H]2CC[C@@H](C)N[C@@H]2C(=O)[C@@H]2C[C@H]([C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C)CC[C@@H]12 2356576047 LWVWWNWPPUUWRF-FWQDVWQJSA-N 431.661 4.179 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)C=C(C)C 2356768169 MUBXKIDUHCCWJE-FCHUYYIVSA-N 426.465 4.393 0 1 IIAF COc1ccccc1CNC(=O)[C@@H]1C[C@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]2N1C 59796523 VZPCDWSJPBHUQK-YHJVDBJQSA-N 445.350 4.043 0 3 IIAF O[C@H](COc1cccc(F)c1)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 198906208 BLJKPIANXFGWSJ-VWLOTQADSA-N 435.539 4.214 0 3 IIAF CC[C@H](O)CNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(OC)cc1OC 776945 NCJPOOHRCTWETQ-ZDUSSCGKSA-N 430.888 4.180 0 1 IIAF O=C(NCCCN1CCCC1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4049241 PRJHSLALXYGMLB-UNMCSNQZSA-N 429.923 4.173 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCCOC 4153382 NIRICFZEORXTEA-TZIWHRDSSA-N 434.895 4.122 0 1 IIAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296999 GMAOSMRMWBPKHG-HKUYNNGSSA-N 425.287 4.377 0 1 IIAF CCCCC[C@@H](O)/C=C/[C@H]1[C@H](SCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28002793 MVJLKROLFXCBIB-MPROHKBYSA-N 426.619 4.073 0 1 IIAF CN1CCN([C@@H](CN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 28646121 IBLBPEMZQKEEHM-NDEPHWFRSA-N 446.614 4.085 0 1 IIAF CN1C(=O)[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)c2cc(Cl)ccc21 40556587 HQEFBWWCWJXPTP-HXUWFJFHSA-N 434.879 4.023 0 1 IIAF c1ccc(Cc2nc([C@H](NCc3ccc4c(c3)OCO4)C3CC3)oc2N2CCOCC2)cc1 72186265 UPCNXPYTSQIKMW-XMMPIXPASA-N 447.535 4.072 0 1 IIAF N=C(N)c1ccc2nc(-c3cncc(-c4nc5ccc(C(=N)N)cc5s4)c3)sc2c1 84652415 WHIWCQABSOZTIH-UHFFFAOYSA-N 429.534 4.203 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@H](c3ccccc3F)C2)cc1 95560485 IKPRHLCEJHFKOO-URXFXBBRSA-N 432.451 4.352 0 1 IIAF O=C1C[C@@H](c2c[nH]c3ccccc23)C(=O)N1CCN1CC=C(c2c[nH]c3ccccc23)CC1 96909814 JNDIPQMWQVTKNU-NRFANRHFSA-N 438.531 4.281 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)CC(C)C 154103211 OTPPBVXHAZMEIO-IULGZIFLSA-N 428.481 4.472 0 1 IIAF O=S(=O)(c1ccccc1)N(c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1 299854979 BXZPWRSJIROFFF-UHFFFAOYSA-N 438.549 4.394 0 1 IIAF CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(C(F)(F)F)cc3)n2)c1 299861266 IBEKNRXRNSRJCS-UHFFFAOYSA-N 435.381 4.247 0 1 IIAF CN(C)CCOc1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586984639 HZZCUDYQHPLEQS-OAQYLSRUSA-N 443.389 4.451 0 1 IIAF Cc1nc2ccc(O)c3c2c(c1CCN1C(=O)c2ccccc2C1=O)-c1ccccc1C3=O 586987822 HPNFPWLOCYDXST-UHFFFAOYSA-N 434.451 4.299 0 1 IIAF O=C(CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587023750 HGAPTBKMEQQZDA-UHFFFAOYSA-N 436.394 4.206 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3cccc(C(F)(F)F)c3)nc2c1 587111857 BMHREMKQFAYJCX-ZDUSSCGKSA-N 442.235 4.373 0 1 IIAF Cc1ccc([C@@]2(CC(=O)C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587353963 PRKHJEOBFWPUHK-WIOPSUGQSA-N 434.419 4.138 0 1 IIAF Cc1ccc2c(c1)OC(C(=O)O)=C[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360275 UMZJMYJEERCXMR-WIOPSUGQSA-N 432.403 4.455 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1N1CCN(C(=O)OCC)CC1)CC2=O 587474220 FQUKOEBFHFNSLS-HSZRJFAPSA-N 438.524 4.330 0 1 IIAF CCOc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1OC 587657089 UAMPRJIOHFDULR-UHFFFAOYSA-N 436.414 4.438 0 1 IIAF CCn1cc([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587702650 FDOTXCDDBRYUJN-QGHHPUGFSA-N 448.258 4.104 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587742749 MGLDYOVEPNYTHZ-WSVYEEACSA-N 449.320 4.255 0 1 IIAF CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccccc1 587771439 STBWVJODOIFUFP-LAJNKCICSA-N 444.304 4.182 0 1 IIAF Nc1sccc1[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713624 VBERYIHTVGBBMO-YLJYHZDGSA-N 436.430 4.379 0 1 IIAF O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)Nc1ccn2nccc2c1 1772582121 PELJKMLXUPTOKG-UHFFFAOYSA-N 432.355 4.182 0 1 IIAF CC(C)Nc1nc2c(nc1N1CCC([C@@H](F)c3ccc(F)cc3F)CC1)CCN(C=O)C2 1772614502 HEUAXVUHAAMCND-OAQYLSRUSA-N 447.505 4.017 0 1 IIAF Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(N5CCN(C)CC5)c4)cc3)c12 1772617271 FTTJIZHHPOGNQH-UHFFFAOYSA-N 441.539 4.329 0 1 IIAF Cc1cc(NC(=O)Cn2nnc(-c3cc(Cl)cc(Cl)c3)n2)n(C2CCCCC2)n1 1857593508 DHVFJHCNWZYIEY-UHFFFAOYSA-N 434.331 4.296 0 1 IIAF C[C@@H](C(=O)O)c1ccc(CSc2nc(O)nc(SCc3ccccc3F)n2)cc1 1857606254 FUSNWDGTIHGVIO-GFCCVEGCSA-N 431.514 4.489 0 1 IIAF C=CC(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(Br)ccc34)cc12 1911574479 WTVQYMXIVLACNH-UHFFFAOYSA-N 425.286 4.155 0 1 IIAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@@H](c1ccsc1)n1cccc1 2356526990 RJYDVNNGTAGUTL-PMVMPFDFSA-N 429.630 4.269 0 1 IIAF CC(C)=CCC[C@]1(C)Oc2ccc(-c3coc4cc(O)cc(O)c4c3=O)cc2[C@H](O)[C@@H]1O 2356559287 DWPNEVWBBSMKOI-SDHOMARFSA-N 438.476 4.163 0 1 IIAF COc1cc([C@H]2c3c(cc(OC)c(OC)c3OC)C[C@H]3CSC[C@H]23)cc(OC)c1OC 1541543 QVFHMKZXBFZCMI-TWOQFEAHSA-N 446.565 4.405 0 1 IIAF CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3O)C[C@@H](O)C(C)(C)O4)c(=O)c2c1O 59728905 KOEOXESSOFRMKA-HXUWFJFHSA-N 438.476 4.160 0 1 IIAF biogenic COc1cc(-c2nc(CNC3CCN(Cc4ccccc4)CC3)co2)cc(OC)c1OC 72183822 LEXYZCIEPBZMEA-UHFFFAOYSA-N 437.540 4.122 0 1 IIAF CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H]2CC[C@H](C1)N2Cc1ccc(F)cc1 101059659 WVUZZGNQHVFNKJ-VSLCBZMMSA-N 441.934 4.326 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CN2 137918950 UEWQNGMVYNREBE-JCUATARGSA-N 429.645 4.259 0 1 IIAF O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)cn21)NCc1cccc(F)c1 169331603 YCASZMQQNSTXQF-IBGZPJMESA-N 445.416 4.304 0 1 IIAF COC(=O)CC[C@@H](/C=C/[C@H](O)CCCCCC=C(Br)Br)OC 198355176 IPOHXAFISLFILY-NPUYYSGSSA-N 442.188 4.453 0 1 IIAF NC(=O)[C@H]1CC=C(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 220287034 WSEORWFYRLIEJW-KRWDZBQOSA-N 442.498 4.440 0 1 IIAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC/C=C\I)[C@@H](c1ccc(Cl)cc1)C2 261096354 FKTFVZQHVASJNO-XIDCYZATSA-N 445.728 4.398 0 1 IIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586964727 KVZGLFNWQVIVDE-UHFFFAOYSA-N 439.442 4.178 0 1 IIAF CN(C)S(=O)(=O)c1cccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12 587152237 YJIUEIISTAPOMZ-NRFANRHFSA-N 443.475 4.260 0 1 IIAF CC(C)n1nc(C(F)(F)F)cc1C(=O)c1c(CO)oc2cc(Br)cnc12 587277059 XQNFXKQZXSBOFA-UHFFFAOYSA-N 432.196 4.110 0 1 IIAF CN(C)C(=O)COc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587341839 YTKZZQQOAVHBEZ-RSXGOPAZSA-N 449.478 4.273 0 1 IIAF CS(=O)(=O)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br 587532150 NNWDTRKKHVVVSK-SFHVURJKSA-N 435.339 4.438 0 1 IIAF CS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(Cl)c1 587660301 AJDDLJVQMQQIBU-UHFFFAOYSA-N 428.872 4.249 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(OC)c3)c(=O)c3ccccc23)c(O)c1 587665485 QXQUHYDDXJGLGL-UHFFFAOYSA-N 443.503 4.312 0 1 IIAF CCn1cc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1 587721865 QUJNXYIZYCYULV-DGIBIBHMSA-N 444.295 4.115 0 1 IIAF CCOC(=O)C1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2O1 587841749 NVKAOEMUFCMQNE-XUSGNXJCSA-N 432.289 4.205 0 1 IIAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cc(Cl)cs1 653864105 CLEDSRCNMNEHKT-UHFFFAOYSA-N 427.309 4.283 0 1 IIAF Fc1ccc(Nc2ncnc3cc(OC[C@@H]4CCCO4)c4c(c23)OCCO4)cc1Cl 653871504 DYSPBKSWPGPRBB-ZDUSSCGKSA-N 431.851 4.495 0 1 IIAF Cn1cccc1CN1CCc2sccc2[C@]12C(=O)Nc1c(Br)ccc(F)c12 962378912 VOHFUZUCDUUGFJ-FQEVSTJZSA-N 446.345 4.242 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3nc(Cl)ccc3Br)N12 962628952 DFUBYPZLMXCKHN-PXNSSMCTSA-N 446.732 4.234 0 1 IIAF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962644496 YFQJVSYFINPXOM-NLRIEGLYSA-N 439.552 4.043 0 1 IIAF CC(C)(C)OC(=O)N[C@H](CC1CC1)[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962661437 ICBJGNOJGQBNOS-RNHFSVANSA-N 439.556 4.068 0 1 IIAF COc1ccc2c(c1OC)[C@]1(C[C@@H]3CCO[C@@H]31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962671758 FDPNYILPZZFOFK-YROCYRMSSA-N 447.453 4.425 0 1 IIAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962727989 BSHKYCCQJUHZHY-PKOBYXMFSA-N 446.425 4.088 0 1 IIAF Cc1ccnc([C@]2(c3cccc(C(F)(F)F)c3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962897673 LGKRZJCDNYSHNC-AVRDEDQJSA-N 430.401 4.439 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2nc3ccc(Br)cc3o2)N1 962952615 IFQDTEOTBYKCQE-IAQYHMDHSA-N 443.631 4.210 0 1 IIAF O=C(O)c1cccc2c1CCN[C@@]21c2ccccc2OC(=O)[C@H]1[C@H]1CCCc2ccccc21 963136206 ZFNPTXWYVZQQKD-CHDKBHGASA-N 439.511 4.429 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963181604 ORBPSFBEHPKSBX-DHFGEULSSA-N 441.833 4.010 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2c(C)cc(C)cc2C)NCCc2c(OC)ccc(Cl)c21 963268900 APTZGCDSAVGGDF-XMMPIXPASA-N 429.944 4.185 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21c2cc(C)ccc2Oc2nc(C)c(C(=O)O)cc21 963643341 ZSJFBBDWISQMKC-RMKBEBRYSA-N 446.503 4.346 0 1 IIAF COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCCCc2cccc(O)c2)cc1 1772626849 PTJHHAABQXVCFD-SGEDCAFJSA-N 444.487 4.448 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@@H](C)C(=O)NC4CCC4)cc3)C2)c1F 1772631458 KQWQPJBHWLXEBR-DYESRHJHSA-N 440.563 4.473 0 1 IIAF CNC(=O)c1c[nH]c2cnc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12 1772652434 PMTIZFJVBGFTFB-UHFFFAOYSA-N 436.466 4.345 0 1 IIAF COc1ccccc1N1CCN(C[C@@H]2COCC(c3ccccc3)(c3ccccc3)O2)CC1 1857566160 FBWZMWVPZRCOTO-RUZDIDTESA-N 444.575 4.176 0 1 IIAF O=C(N[C@@H]1CCCCN(Cc2ccc(Cl)cc2)C1=O)c1ccc(Br)cc1 199717546 ZJNFFYNEIMNFJN-GOSISDBHSA-N 435.749 4.414 0 3 IIAF CCC(C)(C)C(=O)O[C@H]1C[C@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 3802541 CZHGSNWZXTVGFC-MULMLMNSSA-N 436.589 4.069 0 1 IIAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055640 NLGQNGPMCNYYCI-HKUYNNGSSA-N 425.287 4.377 0 1 IIAF COCCN1C(=O)c2cc(C(=O)Nc3ccc(F)cc3)ccc2[C@@H]1Nc1ccc(F)cc1 9609143 FGQBICVQZAJILK-JOCHJYFZSA-N 437.446 4.430 0 1 IIAF CN(C)C(=O)[C@@H]1[C@@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1ccc(Cl)cc12 13497245 DLLDPSOJJYXLHU-QKLQHJQFSA-N 436.364 4.242 0 1 IIAF CCO[C@H](COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1 28704720 VTRLOGBNKIHDOT-GOSISDBHSA-N 428.403 4.340 0 1 IIAF CCS(=O)(=O)N[C@@H]1Cc2ccc(-c3cc4ccccc4n3C(=O)OC(C)(C)C)cc2C1 28949657 GUQBISCYWXXXQL-HXUWFJFHSA-N 440.565 4.498 0 1 IIAF O=C(c1ccc(Cl)cc1)N1CCC(n2cc(-c3nnc(-c4ccccc4)o3)nn2)CC1 66104557 HIPWQMNIRUJAFM-UHFFFAOYSA-N 434.887 4.126 0 1 IIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2c(C)cccc2F)cc1 72177979 BOSSDDLXWGLLQD-LJQANCHMSA-N 442.516 4.134 0 1 IIAF Cc1cc(F)c(F)cc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 72183536 IMLAHPDZDQJWEN-UHFFFAOYSA-N 448.473 4.450 0 1 IIAF CCOCCN(CCOCC)C(=O)c1cnc(N[C@@H](C)CC)nc1-c1ccccc1F 82151913 QKAGGWPWYSSWHT-KRWDZBQOSA-N 432.540 4.008 0 1 IIAF Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)c2)c2cc(F)ccc2n1CC(=O)O 117016586 OQVLBETVTMILML-UHFFFAOYSA-N 440.421 4.252 0 1 IIAF Cc1ccc([C@@H]2[C@H](C)C(=O)[C@H](C)[C@@H](c3ccc(C)cc3)N2C(=O)CN2CCN(C)CC2)cc1 169371091 NDOADIZTFOOQTN-ZKBLBJRCSA-N 447.623 4.017 0 1 IIAF CS(=O)(=O)c1ccc(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)cc1 212168800 NNAJAQYCJGSMBQ-UHFFFAOYSA-N 427.501 4.115 0 1 IIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(SC)cc1 299881888 OUUYOVBJHCIPIH-CGBFJRLDSA-N 429.538 4.425 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cccc(O)c1 299882449 PTSWUAIZRZZLOD-KXLLWLFFSA-N 439.508 4.331 0 1 IIAF O=S(=O)(NCCc1nc2c(Cl)cnc(Cl)c2[nH]1)c1c(Cl)cccc1Cl 586942054 AOJCSTSEAWPCJI-UHFFFAOYSA-N 440.139 4.093 0 1 IIAF FC(F)(F)C(F)(F)c1cc2nc(-c3nc(Cl)cnc3Br)[nH]c2cn1 587005253 FDTZBRVDFSUKMS-UHFFFAOYSA-N 428.546 4.485 0 1 IIAF CC(=O)c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587107953 FKZOCQBMYCDGSN-QGZVFWFLSA-N 437.443 4.310 0 1 IIAF Cc1nn(CCC(=O)O)c(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343544 UHFMQBOUEFOHNK-LADGPHEKSA-N 438.455 4.094 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587359997 KPGCFZVKCHXDTC-UPVQGACJSA-N 440.492 4.431 0 1 IIAF C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)CC(=O)c3ccc(O)c(CCC)c3O2)C1=O 587474168 FGHVWUDTJDVIJK-HFZDXXHNSA-N 434.536 4.263 0 1 IIAF CCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515305 SDHOXGOGRWSLKC-PXDATVDWSA-N 443.540 4.232 0 1 IIAF CN1CCC2(CC1)C[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1O2 587593562 KJRUGBQEZNYUJT-WNCULLNHSA-N 443.499 4.496 0 1 IIAF CC(=O)Nc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2CC(=O)O)cc1 587622599 DHRIERDTQIDWLL-UHFFFAOYSA-N 427.258 4.059 0 1 IIAF CC(=O)c1ccc2c(c1)[C@@](C)(c1ccc(F)c(N)c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962638194 SJBVPHVXVOQQNT-GBXCKJPGSA-N 442.487 4.120 0 1 IIAF CN1C(=O)C[C@H]2CN[C@](C)([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c3cccc1c32 963027526 ONJVFJMCDWCFLQ-JCWFFFCVSA-N 435.568 4.091 0 1 IIAF Cc1ccc(C)c([C@]2([C@H]3CCCC[C@H]3C(=O)O)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963467748 HFBAUYLQXDMNPU-NIDHPJLVSA-N 437.536 4.051 0 1 IIAF COCC[C@@]1(C2CCOCC2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963913176 AJVGWUJJUAMSPX-CJFMBICVSA-N 447.572 4.290 0 1 IIAF Cc1cc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)ccc1-c1c(Cl)cnn1C 1857566903 UUKSDRQWERKMBL-PZJWPPBQSA-N 426.923 4.064 0 1 IIAF COc1cc2c(cc1OCCCC(=O)Nc1ccc(C)c(C)c1)N=C[C@@H]1CCCN1C2=O 1857588022 ZSZYKDWKJXVPDX-IBGZPJMESA-N 435.524 4.430 0 1 IIAF CC[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)ncc1F 1857758413 PTEMFRWPKVIHPU-JSGCOSHPSA-N 430.871 4.363 0 1 IIAF Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3cc(Cl)ccn3)cc2)n1 1911581126 GVCQDSDKCMAUKH-UHFFFAOYSA-N 436.859 4.424 0 1 IIAF CC(=O)O[C@@H]1C[C@H]2C[C@@H](O)CC[C@]2(C)[C@H]2CC(=O)[C@]3(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21 2356708654 XQVPUYVJDCWVQR-OPKWKEGASA-N 448.600 4.228 0 1 IIAF CCc1nc2ccc(C(=O)N(C)Cc3ccco3)cn2c1N(C)Cc1ccc(OC)cc1 61928122 ABCNGFNXPVHISJ-UHFFFAOYSA-N 432.524 4.407 0 3 IIAF COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 13803876 WWYACWFLRHMJLK-UHFFFAOYSA-N 447.501 4.206 0 1 IIAF COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@H](N)Cc1ccccc1 27563063 YZAVTYZJEWCRAJ-ZTBDEIDFSA-N 446.503 4.111 0 1 IIAF COc1ccc(CCN2c3cc(Cl)ccc3S(=O)(=O)N(C)c3cccnc32)cc1 28637649 NWABILQIFLLMMY-UHFFFAOYSA-N 429.929 4.263 0 1 IIAF CN(Cc1ccccc1)C(=O)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1 28645528 UXRPOGJSOJZMFZ-UHFFFAOYSA-N 436.515 4.302 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 28759169 TWNQTEKQRQGYTH-WEYSNWJWSA-N 445.648 4.479 0 1 IIAF C[C@H](C(=O)NCC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 38349152 WATBTFKUISZCGK-KRWDZBQOSA-N 440.540 4.249 0 1 IIAF CCOC(=O)c1sc2nc(CCSc3nc4ccccc4n3CC)[nH]c(=O)c2c1C 66260215 BUNNKAWPPBBFSG-UHFFFAOYSA-N 442.566 4.174 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H]1[C@@H]2OC(=O)[C@@H]1Cc1cccc(C(N)=O)c1 72116984 GENBRBKZOQFUMC-IKPVHBHQSA-N 445.559 4.358 0 1 IIAF CCCCNc1nc(N2CCC(N3CCCCC3)CC2)nc2cc(OC)c(OC)cc12 82129202 KKZDZBCUSDASKH-UHFFFAOYSA-N 427.593 4.314 0 1 IIAF COc1ccc(-c2cc3c4c(c2)n(CC(=O)N(C)c2ccccc2)c(=O)n4CCC3)cc1 95591660 QLUQEHVGABVWKK-UHFFFAOYSA-N 427.504 4.088 0 1 IIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)C)cc21 96916895 OVPOCUHEVBXCTN-KKUQBAQOSA-N 444.566 4.239 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4C(=O)CCC4=O)CC3)cc12 114710230 CKUHDWKGBHLZTA-IYBDPMFKSA-N 442.585 4.101 0 1 IIAF COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(=O)[C@H]2[C@@H]1c1ccc2c(c1)OCO2 169687404 MTYQWOSRQIXXCE-RPWUZVMVSA-N 432.476 4.244 0 1 IIAF Cc1cc(N2CCC2)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 219070471 DMALGZJQYJLAQN-UHFFFAOYSA-N 425.536 4.323 0 1 IIAF COC(=O)C[C@H](NC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@H]21)C(=O)OC 299834534 JQIFVNWELYCNTN-QTXKDHNRSA-N 443.584 4.041 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 586939078 XZCDTMQEBGTVAH-CQSZACIVSA-N 445.488 4.234 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@@]3(C)C=C(c4ccccc4F)NO3)nc2c1 587156689 PBKNTSRKMREJMK-LJQANCHMSA-N 432.249 4.042 0 1 IIAF CN(C)CCOc1ccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2c1 587258279 FBWUPTNVXVNHMS-NRFANRHFSA-N 431.540 4.075 0 1 IIAF CCOC(=O)C(=O)C[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349917 QUASUIDWOWWDBQ-YKSBVNFPSA-N 428.456 4.197 0 1 IIAF COc1cc([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OC 587528028 YLGSDODKRNSRMU-VWLOTQADSA-N 440.492 4.317 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(O)cc(Br)c1O 587538504 FGXSSNKJUBBEAQ-UZLBHIALSA-N 429.222 4.269 0 1 IIAF CCOC(=O)C[C@]1(COc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598809 YNULHLQHVYVLJZ-RCZVLFRGSA-N 434.444 4.125 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3ccc(C4CC4)nn3)c(=O)c3ccccc23)c(O)c1 587665455 PFLRAQQMKUQHSR-UHFFFAOYSA-N 427.508 4.272 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587742747 MGLDYOVEPNYTHZ-WIUDPPPLSA-N 449.320 4.255 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587770704 DOMWDNYHZMWBFE-MQYCZJDLSA-N 425.342 4.276 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nn(-c2ccccc2)cc1O 587862791 JQGHWWVKKYBZCC-UHFFFAOYSA-N 428.370 4.157 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)NCCCN(C)c1ccccc1 587869454 KGUCQYNCOKUEIC-UHFFFAOYSA-N 449.502 4.222 0 1 IIAF Cc1ccc(Cn2cc([C@@H]3c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)nn2)cc1 962640689 RBQLYEBNQKNKOU-LSYYVWMOSA-N 435.575 4.471 0 1 IIAF COc1ccc(NCC[C@]2(c3ccc4c(c3)OCO4)NCCc3c(C)ccnc32)c(OC)c1 963066259 GESGMOGESOMINU-AREMUKBSSA-N 447.535 4.027 0 1 IIAF CCOc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(Br)c1 963239077 ZQQADJHPLOLYGZ-PMACEKPBSA-N 427.298 4.084 0 1 IIAF Cc1onc(-c2ccc(Br)cc2)c1[C@@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963554192 SWNYWDHCASIFNE-MGPUTAFESA-N 443.297 4.115 0 1 IIAF CCN(CCCCCCN1C(=O)c2cc(OC)c(OC)cc2[S@@]1=O)Cc1ccccc1 1857757011 LELUZWJXOUXIBY-HKBQPEDESA-N 444.597 4.265 0 1 IIAF CCOC(=O)c1cn(Cc2cn(-c3ccc(Cl)cc3)nn2)c2ccc(Cl)cc2c1=O 1911572575 OOGNJCIZXPOIAN-UHFFFAOYSA-N 443.290 4.114 0 1 IIAF N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccccc4)c3O)cc2c1 14955485 IKPDQBQQJCAKEM-GOSISDBHSA-N 443.459 4.134 0 1 IIAF O=C1OCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26669862 IQYAQOBEDQHMKC-FYYLOGMGSA-N 443.950 4.126 0 1 IIAF O=C(O)CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 28241866 OFQQGLDSRFZVNG-QFIPXVFZSA-N 441.462 4.187 0 1 IIAF CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(=O)NC)[nH]n1 29062526 KKSHCPQXUMSBPC-UHFFFAOYSA-N 448.910 4.046 0 1 IIAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@]1(O)c1cccc(F)c1)CC2 38147506 QLYGIDCUEOROKH-FXSPECFOSA-N 440.534 4.091 0 1 IIAF C[C@H](Nc1nc(NCCO)c(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1 40847099 KVARWKDCYGQQJG-NSHDSACASA-N 431.903 4.191 0 1 IIAF O=C(O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 40896249 HFQNHAFZGBVJFN-IBGZPJMESA-N 441.487 4.236 0 1 IIAF CC[C@@H]1[C@@H]2[C@@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)[C@H]1CCC[C@H]12 70718793 ULHHXHVIEDOTGQ-VPRDBPMRSA-N 445.563 4.266 0 1 IIAF COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82084737 NQJWSNLRPOVLGI-SFHVURJKSA-N 427.551 4.092 0 1 IIAF COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2cccc(Cl)c2)c2ccccc21 84603960 NXCDZFUIBFSZSA-UHFFFAOYSA-N 448.906 4.360 0 1 IIAF COc1ccc2c(c1)C=C[C@@H]1C2=NO[C@H]1CN1CCN(Cc2ccc3ccccc3c2)CC1 95607618 UAHLUVNKSWGJEK-SVBPBHIXSA-N 439.559 4.412 0 1 IIAF Cc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](C(=O)O)CC5)nc4)nc3)nc2n1 101688514 FSOJQUBDIICSFS-RZDIXWSQSA-N 429.480 4.413 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)Nc4ccccc4F)c3)ncnc12 114348448 SJCISSZWYLCABC-UHFFFAOYSA-N 430.443 4.124 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@@H](c5nc6ccc(F)cc6[nH]5)[C@@H]3O4)ccnc2N1 150323474 LPPZWXHIMYOQLB-BHDDXSALSA-N 428.423 4.416 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc4cn[nH]c4cc3[nH]2)CC1 586955075 SYEZETXWTOIMKM-UHFFFAOYSA-N 431.521 4.161 0 1 IIAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cccc(I)c2[nH]1 587116954 NJCZBOPSKLAGGV-UHFFFAOYSA-N 426.567 4.240 0 1 IIAF CC(C)(C)OC(=O)NC[C@@]1(C2CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570002 HTDJMHNKYDSYDZ-DVECYGJZSA-N 425.481 4.417 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]nc1-c1ccc2c(c1)OCO2 587593401 JJYWYJFUJRZVGP-GBXCKJPGSA-N 428.400 4.214 0 1 IIAF COc1ccc(N/C=C(\[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)[N+](=O)[O-])cc1 587748309 WFJDTCXZPKTUHS-SBBQOHDJSA-N 436.281 4.402 0 1 IIAF CCOC(=O)C[C@H](C(=O)CC)[C@@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587800175 VOSDWFZNTBCOAZ-URFZZILJSA-N 428.342 4.276 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1nc(C(F)F)cc1C1CC1 587868288 JMPCKLLEVKEWFY-UHFFFAOYSA-N 441.360 4.324 0 1 IIAF CC[C@]1(Cc2ccc3c(c2)OCO3)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962718103 YJWZOJVNJXCOFB-OXQOHEQNSA-N 425.378 4.020 0 1 IIAF CCN1C(=O)[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2cc(F)ccc21 962951382 GUWJVNPZJFCLGW-JOCHJYFZSA-N 434.433 4.106 0 1 IIAF CCOP(=O)(C[C@@]1(CC)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)OCC 962964963 KGJAEUSXMKZPAG-SUMWQHHRSA-N 425.796 4.089 0 1 IIAF COc1cccc2cc3c(nc12)[C@]1(NCC3)C(=O)N(Cc2ccc(C)cc2)c2ccccc21 963059026 RXZUYEZIKSAFCN-NDEPHWFRSA-N 435.527 4.488 0 1 IIAF Nc1cc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(Cl)cc4)CC3)cc2F)ncn1 1772620356 LRIXBUJABWQTJV-UHFFFAOYSA-N 441.850 4.001 0 1 IIAF CC(=O)N1CCc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2C1 1772648298 DNHQZUHOZJMFSD-UHFFFAOYSA-N 449.620 4.397 0 1 IIAF ClC1=CN=C2NC1=Nc1cccc(c1)NC1=NC=C(Cl)C(=Nc3cccc(c3)N2)N1 1857634448 NGVGBKMAVXQZAN-UHFFFAOYSA-N 437.294 4.363 0 1 IIAF CC(C)=CCc1c(O)ccc(-c2coc3cc(O)c(CCC(C)(C)O)c(O)c3c2=O)c1O 2356328777 HKELXUISPZEXHA-UHFFFAOYSA-N 440.492 4.495 0 1 IIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N(C)C 772676 IQPUUKHFFFLPPX-AEFFLSMTSA-N 437.721 4.291 0 1 IIAF C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NC3CCCC3)C(=O)N12 15959311 HPOJRIWDVHTBHH-OYHNWAKOSA-N 442.519 4.295 0 1 IIAF biogenic COc1ccc2c3c1O[C@H]1C=C([C@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314 27728921 GVQYWTYGEXPKAL-RRHWIYSRSA-N 431.576 4.284 0 1 IIAF COc1cncc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)c1 28524176 LDECXWINKYKEBD-WOJBJXKFSA-N 446.345 4.107 0 1 IIAF COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1 28958297 XZTFQXSORDIFQW-UHFFFAOYSA-N 425.506 4.050 0 1 IIAF CS(=O)(=O)c1ccc(-c2nc(NCc3ccc(F)cc3)cc(C(F)(F)F)n2)cc1 29132663 JMSUJBHMFHREJF-UHFFFAOYSA-N 425.407 4.317 0 1 IIAF O=C(NCCOc1ccccc1)[C@H]1CCCN1c1nc(-c2ccc(F)cc2F)cs1 82195700 DXQSTVMLWREODJ-HXUWFJFHSA-N 429.492 4.252 0 1 IIAF COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(Cl)cc3)[C@H](c3ccccc3)C[C@@H](O)[C@@]21O 95573246 LLXVFBIEWCLPAN-MCWSDJLFSA-N 438.907 4.381 0 1 IIAF Cc1nc(Nc2ccccc2)sc1C(=O)CC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2 102942893 KRSGQRCLGUSYAX-UHFFFAOYSA-N 437.565 4.422 0 1 IIAF CC(C)(C)n1ncc(OCc2nnc(-c3ccc(C(F)(F)F)cc3)o2)c(Cl)c1=O 103215897 WWZKKBGXUUCUFZ-UHFFFAOYSA-N 428.798 4.300 0 1 IIAF CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 141836087 LCZMVUQKRUXUPG-MRSYTFMGSA-N 436.677 4.381 0 1 IIAF C[C@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@@H]2C 255263133 RQPAECNWOARMKD-ZFXWTAABSA-N 429.645 4.258 0 1 IIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 299873606 ABLXQKCOONJZPY-BOFPYLFWSA-N 425.287 4.111 0 1 IIAF O=C(O)c1cc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2cc1F 587006801 PGCYIUWHYLRJRK-UHFFFAOYSA-N 442.244 4.040 0 1 IIAF O=C(O)c1cc(Br)cc2[nH]c(-c3cccn4c(Br)cnc34)nc12 587007037 KSEFPPXZRLEOLE-UHFFFAOYSA-N 436.063 4.101 0 1 IIAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc3c(cc2[nH]1)OCCO3 587230695 HUUVEMCOQONYTP-UHFFFAOYSA-N 430.464 4.223 0 1 IIAF O=C(O)CCN1N=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587334422 FBPGOCNUNFJSQB-ZCYQVOJMSA-N 446.434 4.066 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(F)cc(I)cc1F)[C@@H](C2)C3=O 587426644 DROWQOXKVCZGRX-BTDLBPIBSA-N 428.172 4.067 0 1 IIAF CCS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Cl)c1Cl 587450795 UWDFMZSZPNSAPS-ZUOKHONESA-N 441.332 4.458 0 1 IIAF C[C@@H]1CN(c2cccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)S(=O)(=O)C1 587533168 UNZZOGYSKVXJQB-GYCJOSAFSA-N 425.550 4.232 0 1 IIAF CCOC(=O)CCOCCCOCCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587566511 QFNATDURMSFVPA-UHFFFAOYSA-N 438.830 4.034 0 1 IIAF C[C@]1(CC(=O)NC2C3CC4CC(C3)CC2C4)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579522 ONTTUFOMCYCBQF-OVIDDGRVSA-N 447.531 4.444 0 1 IIAF Cc1nn(Cc2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2)c(C)c1Cl 587651561 MMIBXBATCAGCMS-UHFFFAOYSA-N 427.291 4.253 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(F)cccc2N2CCOCC2)N1 587718208 IGAVDWGBHNLZPZ-ASSNKEHSSA-N 437.328 4.362 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587755932 BSYCMXJUNDXDIZ-YUNKPMOVSA-N 444.304 4.165 0 1 IIAF CC(C)S(=O)(=O)c1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587850080 OYCQVZJXVZOTAX-BLVKFPJESA-N 426.351 4.394 0 1 IIAF COC1CCC([C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)CC1 962622252 AOVICJPXYNRHSH-HRABBGDOSA-N 431.529 4.382 0 1 IIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](Cn2ccsc2=NC(C)=O)(c2ccccc2)N1 962941053 BHXTXOCYEVEAQB-UQBPGWFLSA-N 430.577 4.346 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccnn2-c2ccc(F)cc2)N1 963180209 PRHYVJYNJWQVTE-KBXCAEBGSA-N 439.796 4.372 0 1 IIAF CCCCOC(=O)[C@@H]1CCC[C@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188113 LSLKAQSOVRVRPR-MOFZMDFASA-N 433.854 4.296 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C4CC4)n3)c2)c2cncc(F)c21 1772580182 KBBXMARUHDVNOM-UHFFFAOYSA-N 446.486 4.095 0 1 IIAF COc1cc(C(N)=O)ccc1-c1cc(Cl)cc([C@@H](CC(=O)O)c2ncc(C)s2)c1 1772611599 IERYJCSCCZRZGU-QGZVFWFLSA-N 430.913 4.486 0 1 IIAF COc1ccc(-c2nc(C)nn2-c2cccc(C(=O)NCCCOc3ccccc3)c2)cc1 1857605015 GGGNYQMCAFRRIM-UHFFFAOYSA-N 442.519 4.450 0 1 IIAF CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@H](C)[C@@]23CCC(C(=O)O)=C3C1 2356446883 ROWZXOYQHRRAQS-MMUXUBNZSA-N 440.632 4.106 0 1 IIAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(C)C)[C@]2(C)[C@H]1C(=O)O 2356543454 SABUZQXEYDMEFA-OKFRDZEDSA-N 432.513 4.380 0 1 IIAF C[C@H](CO)CC[C@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356590056 CKPNTBXMSQRBPI-FIMGMPOSSA-N 436.677 4.383 0 1 IIAF Cc1onc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1Br 95755328 YVZUCGVMWACAFH-UHFFFAOYSA-N 440.341 4.293 0 3 IIAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCc1ccccc1N 4080295 UTPDFXXEKZYWAI-FYYLOGMGSA-N 435.911 4.339 0 1 IIAF CN(N/C=C1/C=Nc2ccccc21)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl 13119041 XWUPWSWDTQVZIC-BENRWUELSA-N 430.270 4.376 0 1 IIAF O=C(/C=C/c1ccc(C(F)(F)F)nc1N1CCOCC1)Nc1ccc2cccnc2c1 28520530 XCVQPMMHCHOHBL-VMPITWQZSA-N 428.414 4.137 0 1 IIAF COc1ccc(Nc2ccc3c(c2)/C(=C/Nc2ccc(CN(C)C)cc2)C(=O)NC3=O)cc1 29048377 DRCXPFUZXWNWPD-IWIPYMOSSA-N 442.519 4.223 0 1 IIAF CCCCCn1nnc(N(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1 29469195 UGVHKBFCVAPMRF-UHFFFAOYSA-N 440.504 4.259 0 1 IIAF Cc1oc(-c2cccs2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 29552971 WDFDWXRHRNKDBU-GOSISDBHSA-N 426.519 4.421 0 1 IIAF CNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1 29559934 WFJHFWZQMPSBNU-UHFFFAOYSA-N 441.447 4.247 0 1 IIAF CCc1nc2cc(CN3CCC(NC(=O)c4cc(=O)c5ccc(F)cc5o4)CC3)ccc2o1 36351699 QFXCDRSZIXBCQY-UHFFFAOYSA-N 449.482 4.030 0 1 IIAF COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCc3ccccc3)c(O)c2)cc1 58575599 WXWVWTONNDJUGF-RIYZIHGNSA-N 433.460 4.175 0 1 IIAF COc1ccc(S(=O)(=O)n2c3c(c4cc(SC)ccc42)C[C@@H](N(C)C)CC3)cc1 60326090 JMLVDPRPCHIVSD-HNNXBMFYSA-N 430.595 4.028 0 1 IIAF O=C(Nc1ccccc1OCCCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2 84653259 STRVHQRTRVPANX-UHFFFAOYSA-N 427.589 4.268 0 1 IIAF C[C@@H](CCC[C@@H](C)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118936787 XJZGNVBLVFOSKJ-CRVMXPCUSA-N 436.677 4.383 0 1 IIAF endogenous,in-man Cc1nn(C)cc1NC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1 299832023 JPFBEXNTFDBDPO-UHFFFAOYSA-N 449.902 4.464 0 1 IIAF COCCO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1 299852198 OQXFWZCVLGUTPB-IYARVYRRSA-N 427.570 4.357 0 1 IIAF O=C1COc2cc3[nH]c(Cc4csc(-c5ccc(Br)s5)n4)nc3cc2N1 587019800 PYPSPTPIXLUJGC-UHFFFAOYSA-N 447.339 4.432 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc([C@H](N)N=O)cc3[nH]1)N2 587031147 LVAAIQBBYXLIOS-COIMCNLYSA-N 428.543 4.414 0 1 IIAF COc1ccc(C(=O)c2ccccc2-c2nc3nc(Br)c[nH]c-3n2)cc1F 587145432 YMLXGIHQYMLQFW-UHFFFAOYSA-N 427.233 4.113 0 1 IIAF Cc1ccc2nc([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2n1 587203568 LPJGZNMIIZJNEW-OAQYLSRUSA-N 444.491 4.367 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C/C1=C\N(C)C)CC2=O 587478835 UDTPRKNKQYHKJX-FTXPHJNYSA-N 430.545 4.135 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=COc1ccc(Cl)cc12 587697170 MECYTTZBMKLQHK-AYLIAGHASA-N 438.680 4.380 0 1 IIAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587810780 UPQZEIJPBZRKOO-BHVCSQLQSA-N 436.321 4.485 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 587867009 UHSLIYVACLEMOS-OAHLLOKOSA-N 447.413 4.250 0 1 IIAF COC(=O)c1ccc(-n2c(O)cc(-c3cccc(Cl)c3)c2O)c(O[C@H]2CCOC2)c1 587926333 XGFYJFLXHFJTBW-INIZCTEOSA-N 429.856 4.163 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2nc(Cc3ccccc3)[nH]c2Cl)N1 962995875 PIJDBNDLFOVNEI-CXAGYDPISA-N 438.261 4.274 0 1 IIAF COC(=O)[C@@H]1CC[C@@H](C)[C@@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963916150 RVAHJEGTWDHKKB-MUZNYLCMSA-N 431.529 4.046 0 1 IIAF Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2(F)F 1772655436 ZUHUCALFDNPGMN-UHFFFAOYSA-N 446.473 4.140 0 1 IIAF C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OC=O)C[C@H]1C[C@H]3OC=O 1857550409 LRBKEDCCFKXTGP-BJLOMENOSA-N 447.616 4.240 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@H]2[C@H]1O 2356578300 MJOCWIRAQQCXNU-FXCKPMHUSA-N 434.665 4.379 0 1 IIAF Fc1ccccc1-c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1 2921803 KDAQOSQWGFUEQZ-UHFFFAOYSA-N 442.494 4.487 0 1 IIAF COc1c([C@H]2COc3cc4c(cc3C2=O)C[C@@H](O)C(C)(C)O4)ccc2c1CCC(C)(C)O2 3197604 NMWLIIRACAPWHT-XMSQKQJNSA-N 438.520 4.232 0 1 IIAF biogenic,in-vitro CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)[C@H](C)CC)cc1 4055924 BQRONNANVPSROT-ZARRYTOOSA-N 444.959 4.354 0 1 IIAF C[C@H]1CCC[C@@H](C)N1CCCCN1C(=O)[C@@H](c2cccc(C(=N)N)c2)Oc2ccccc21 13834512 BRWFSWSBQBVMOE-YDIMBITNSA-N 434.584 4.480 0 1 IIAF C[C@H](/C=C/NNC1=N[C@@H](c2ccccc2)C(c2ccccc2)=NN1)Sc1ccccc1N 17210754 ZQKSBFPMIVVJJI-WEKHBYACSA-N 442.592 4.462 0 1 IIAF CC[C@@H](C(=O)O)n1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2 28345345 FIPFUOSSUXVXFZ-IBGZPJMESA-N 430.501 4.496 0 1 IIAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCCc1cccnc1 28525551 JWDOKNDGPMTOKG-VBXWPYOKSA-N 442.563 4.053 0 1 IIAF CC(C)(C)c1ccc(Oc2cccc(CCC[C@@H](P(=O)(O)O)S(=O)(=O)O)c2)cc1 40405974 VWAIVAJKCICCON-IBGZPJMESA-N 442.470 4.491 0 1 IIAF COc1cc(C2=NN(C(C)=O)[C@@H](c3cc(Cl)cc(Cl)c3)O2)cc(OC)c1OC 40567307 FABLMPOPHPKICN-LJQANCHMSA-N 425.268 4.258 0 1 IIAF COC(=O)c1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)nc1 45253569 NPPSWEIXGVKAJO-HXUWFJFHSA-N 432.524 4.159 0 1 IIAF O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CCCC2 49037651 FEVSHGTXBDMNIX-QGZVFWFLSA-N 439.459 4.080 0 1 IIAF O=C([C@@H]1[C@@H](c2ccccc2)CCN1C(=O)c1ccc(Br)cc1)N1CCCCC1 72175996 HRFDDWAJISMQHN-RTWAWAEBSA-N 441.369 4.460 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2cccc(O)c2)nc2c(NCc3ccccc3)ncnc21 82178269 SPXZRDSMCDUEIT-HXUWFJFHSA-N 428.540 4.295 0 1 IIAF CCN(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CCN[C@@H](C)C2)cc1 95598499 QDBLGFSHYAVWCO-IBGZPJMESA-N 432.543 4.348 0 1 IIAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)[C@@H](C)n2ccnc2)[C@@H]1c1ccccc1 100102014 KURCIUMHMKXRML-RZZQQNDFSA-N 447.535 4.326 0 1 IIAF CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ncc(C(F)(F)F)c(N)n4)ccn23)c1 139648196 YUBNVBSTUSZFME-UHFFFAOYSA-N 441.417 4.201 0 1 IIAF CC(C)c1ccc(OC[C@H](O)CN(C)[C@@H](C)[C@@H](O)c2ccccc2)c(Br)c1 169294231 KQTNLKHMCPUTIC-DKZVUGQWSA-N 436.390 4.366 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@@H](O4)[C@H]3c3ncc(-c4ccncc4)[nH]3)ccnc2N1 207795637 XZIVZTDFRWAEMZ-RJGXRXQPSA-N 437.459 4.186 0 1 IIAF COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(Nc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314 253691569 UYZGPRUKRASPQG-DRZCSJLFSA-N 448.538 4.087 0 1 IIAF O=C(O)Cn1c(=O)c(Sc2ccc(Cl)cc2)nc2ccc(Br)cc21 299864325 MDOZNKCKXSGHCN-UHFFFAOYSA-N 425.691 4.048 0 1 IIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(Cl)nc(Cl)c2[nH]1 586945499 HFWFBHKUWIFXGW-UHFFFAOYSA-N 429.310 4.065 0 1 IIAF COc1cc(Br)c([C@H](N)c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1OC 586975256 KRTODXZGNJZPIZ-HNNXBMFYSA-N 446.223 4.289 0 1 IIAF COc1cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1C 587106342 AFHGLPBGXNOBFL-INIZCTEOSA-N 439.459 4.425 0 1 IIAF O=CNc1ccccc1[C@]1(CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341478 YVKWLPNUQRIUHX-NOZRDPDXSA-N 449.434 4.219 0 1 IIAF C[C@]1(c2ccc(N3CCNCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345885 QLSYOKPAGZXOHV-AZGAKELHSA-N 432.495 4.215 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587372814 ATYXQWSQRJGOPC-NRFANRHFSA-N 436.291 4.267 0 1 IIAF CS(=O)(=O)c1cccc(Cl)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606706 IVHKWFMPUSIFMD-WIYYLYMNSA-N 430.865 4.152 0 1 IIAF CCOC(=O)C(=O)c1c(-c2c(C)[nH]c(C(=O)OCC)c2C)[nH]c2cc(Cl)c(F)cc12 587632852 SMHMKZNBBCJMKJ-UHFFFAOYSA-N 434.851 4.495 0 1 IIAF O=C(c1cn2cc(Cl)ccc2n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656351 XTONLZGMJHCASM-UHFFFAOYSA-N 436.805 4.331 0 1 IIAF CC(C)C(=O)Nc1ccc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587659858 GQYUQVPMDLANON-UHFFFAOYSA-N 429.451 4.486 0 1 IIAF O=C([C@H]1CCN(Cc2ccccc2)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661020 KXRVHJAIBPMPIQ-FQEVSTJZSA-N 427.479 4.365 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(I)o2)N1 587734999 UHHKLGZQHIRZHZ-UOWDBTKRSA-N 436.062 4.409 0 1 IIAF CCC[C@]1(/C(=C/N(C)C)C(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587753147 GISVDTGRLUEWRA-CIPGJYEFSA-N 427.358 4.126 0 1 IIAF COCCCNc1nc(C)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587853334 PXZZVJKVNNKHIT-JEOXALJRSA-N 442.398 4.599 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(CN3CCSCC3)o2)N1 587855479 JEOFAXFGRNSNJQ-CWTRNNRKSA-N 425.367 4.354 0 1 IIAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cc(OC(C)C)c(Cl)cc2Cl)c1OC 587943015 ICJMODVYXRYMLN-NSHDSACASA-N 446.283 4.017 0 1 IIAF O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1ccc(-n2ccnc2)cc1 653735681 SUAPKJJEFZZRRC-UHFFFAOYSA-N 444.560 4.474 0 1 IIAF O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12 653775423 VYHUTOKCRKIKNU-UHFFFAOYSA-N 439.563 4.309 0 1 IIAF CC(C)c1nn(C)c2c1[C@@](c1ccc(F)cc1)(c1cnn(-c3ccc(F)cc3)c1N)NCC2 962912451 PGRXTSXGFPPDGT-RUZDIDTESA-N 448.521 4.027 0 1 IIAF Cc1cccc2c1C1(CCC3(CC1)OCCO3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963857013 XJJWXVJJVGTOSE-GOSISDBHSA-N 431.529 4.144 0 1 IIAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4ccc(C)cc4)n3)cc2)ccn1 1772619069 AUJBIHWDNIDSJD-UHFFFAOYSA-N 439.475 4.251 0 1 IIAF CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 1494103 ZCIXBBSRVLSRJQ-QPJJXVBHSA-N 426.318 4.192 0 1 IIAF in-vivo CCOC(=O)c1sc2nc(SC)nc(Nc3ccc4c(c3)OCCCO4)c2c1N 1658808 VSYTWBHYFFTCIQ-UHFFFAOYSA-N 432.527 4.077 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCc1ccccc1N 4080150 XJPDQUSCFNXXBG-ILBGXUMGSA-N 445.519 4.084 0 1 IIAF O=C(Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1)NCCc1ccccc1F 13442456 UFADFTFWLLEWHZ-UHFFFAOYSA-N 448.523 4.464 0 1 IIAF CCCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 13862656 YZUKMCNAQHMHIQ-NVSKSXHLSA-N 430.548 4.353 0 1 IIAF O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c(OCCCN2CCOCC2)c1 43119894 OSACQODIANQCRZ-UHFFFAOYSA-N 430.564 4.472 0 1 IIAF O=C(NCc1ccco1)c1ccc(OC2CCN(Cc3ccncc3)CC2)c(Cl)c1 45317533 AFLOIQNAJDTOQR-UHFFFAOYSA-N 425.916 4.301 0 1 IIAF CSCC[C@H](Nc1nc(-c2ccc(Cl)cc2)cs1)C(=O)NC[C@@H]1CCCO1 82192833 FCSMCCNFEINBIO-HOTGVXAUSA-N 426.007 4.292 0 1 IIAF C[C@H](NC(=O)C(F)F)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709457 IURMCPJTERHDBJ-SWLSCSKDSA-N 429.389 4.200 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cc(F)ccc1C 203896802 NEZSJVUCOUDSHM-IBGZPJMESA-N 426.419 4.290 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3c[nH]c4ccccc34)c2)c2cncnc21 221754196 TVMJHSDTNKTTBT-UHFFFAOYSA-N 438.491 4.301 0 1 IIAF C[S@@](=O)c1c[nH]c2ccc(-c3ccc(O)c(Cl)c3)cc2c1=N[C@H]1CC[C@H](N)CC1 473215403 KUXPCULLKMLHQR-GZRVVXPKSA-N 429.973 4.102 0 1 IIAF N[C@@H](Cc1cccc(Br)c1)c1nc2c(Br)cnc(Cl)c2[nH]1 586983394 BZVCRVUBBZWSEH-JTQLQIEISA-N 430.531 4.379 0 1 IIAF N=C(N)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587007379 JRSKFUQIQDQORA-UHFFFAOYSA-N 438.285 4.046 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587086448 KOXGLEALBBHKBI-SREVYHEPSA-N 434.718 4.401 0 1 IIAF O=C(CCc1nc2c(I)cnc(Cl)c2[nH]1)c1ccc(F)cc1 587163950 VRUKKVQAKKWMMW-UHFFFAOYSA-N 429.620 4.171 0 1 IIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c(Cl)ncnc2[nH]1 587220690 SGWBSIBYPFDJLF-CQSZACIVSA-N 445.907 4.096 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CCCC(=O)O)(c1ccc(OC)c(OC)c1)CC2=O 587484274 XKTMYDBCKCCTOR-XMMPIXPASA-N 428.481 4.478 0 1 IIAF COc1nc(N2CCCC2)ccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587765228 IUKOHXUBYPQWOX-ZSEKCTLFSA-N 434.353 4.390 0 1 IIAF CC[C@H]1C=C(C(=O)O)[C@H]2CC[C@@]3(N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)[C@H]2C1 962723546 ZGUHTDYXGNPMSX-MLDNCCPVSA-N 441.421 4.106 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4[C@]4(C[C@H]3[C@@H]1CCC2=O)N[C@H](C(=O)O)Cc1cc(F)ccc14 962898993 PNSMOVTXJNCTQZ-UZVZVXTGSA-N 449.522 4.257 0 1 IIAF Cc1cccc([C@@]2(c3ccc(C(F)(F)F)cc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)n1 962906496 YHOSQLVJIRAFCU-UGKGYDQZSA-N 430.401 4.439 0 1 IIAF COc1ccc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1OC(C)=O 962948377 AENPXJLQHAWXHP-NRFANRHFSA-N 435.442 4.380 0 1 IIAF O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c2c1[C@@H](O)C(F)(F)C2)C(F)F 1857631598 ZRRCFZMDTQUAJF-CQSZACIVSA-N 428.762 4.493 0 1 IIAF CCOC(=O)C1=C(CSc2nc3ccc(C)cc3[nH]2)N(C)C(=O)N[C@H]1c1ccccc1 1857764465 DQPHHBQEINGRQY-FQEVSTJZSA-N 436.537 4.177 0 1 IIAF CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1 2356315891 WGSUDVOQMHVMLX-WMTXJRDZSA-N 446.657 4.410 0 1 IIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C5=C[C@](O)(CO)OC5=O)CC[C@@]4(C)C3=CC[C@H]12 2356712471 DKUCZRZGAXYSEA-BPMJRQRLSA-N 442.596 4.325 0 1 IIAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 2487413 NVAWPZCKEZWOKB-HXUWFJFHSA-N 431.577 4.029 0 1 IIAF O[C@@H](CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccc(F)cc12 13491152 RVCCCACLJWVHEM-NRFANRHFSA-N 442.556 4.447 0 1 IIAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C(=O)CN1C1CCCC1 15955437 XKMOKWSXUZCVSO-QPPBQGQZSA-N 433.939 4.449 0 1 IIAF biogenic c1ccc([C@@H](c2ccccn2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 26506052 NTZVFEGIQFJPHD-VWLOTQADSA-N 447.546 4.122 0 1 IIAF C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1 27761013 IKUAJUBZHRXQPW-PTLVVNQVSA-N 446.595 4.034 0 1 IIAF CC[C@H](OC(C)=O)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1 29247149 FBNSTPRHSJRFRM-LBPRGKRZSA-N 439.415 4.270 0 1 IIAF Cc1cccc2[nH]c(-c3cccc(-c4cccc(CNCCN5CCNCC5)c4)c3)nc12 45190161 MEVILRZVFPPRAZ-UHFFFAOYSA-N 425.580 4.200 0 1 IIAF O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675174 HQJSXCNUPDQHFZ-SDHSZQHLSA-N 444.531 4.021 0 1 IIAF Nc1c(C(=O)N2CCOCC2)sc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12 103242861 GNOKWNLONCJXQG-UHFFFAOYSA-N 425.407 4.176 0 1 IIAF NCCc1cc(Br)c(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1O 165282496 UUFRKVNSHDQAQR-UHFFFAOYSA-N 431.311 4.085 0 1 IIAF CCCOC(=O)[C@H]1[C@@H]2C(=O)C[C@H](c3ccc(OCC)cc32)[C@H]1C(=O)OCC[Si](C)(C)C 194862825 TXCRINULVTWJNQ-ZDFPQIBNSA-N 446.616 4.306 0 1 IIAF C[C@H](CN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O)c1ccccc1 223894899 UVLAZDDPPIMVMO-CTNGQTDRSA-N 436.577 4.221 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 299874736 BWNKEXIHGCDTOX-PFATUAPWSA-N 430.504 4.027 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(Br)nc3[nH]2)cc1 586948763 NKMSRWCAHWRDIM-UHFFFAOYSA-N 443.326 4.497 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(Br)cc(F)c4[nH]3)cc12 587038355 RKHXFOQXAWGXNF-MRVPVSSYSA-N 436.310 4.212 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccncc1)(C1CCN(C(=O)OC(C)(C)C)CC1)O2 587395184 LERLENRQQPEARH-VWLOTQADSA-N 437.540 4.480 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(c4cc(Br)ccc4CC14CCOCC4)[C@@H](C2)C3=O 587417096 INADXMDQHBUNAU-MBSDFSHPSA-N 441.321 4.454 0 1 IIAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(S(=O)(=O)O)cc1Cl 587662408 ZWSBYKDTCZHDSD-UHFFFAOYSA-N 430.844 4.092 0 1 IIAF COc1ccc([C@]2(C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587693385 JWXWSLAUZBTFTO-LZVRBXCZSA-N 428.685 4.113 0 1 IIAF COc1nc(N2CCCC2)ccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587764949 HPHOSVXPLZMSNX-YEJXKQKISA-N 434.353 4.390 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@H](O)[C@@H](C2)N3Cc2ccccc2)N1 587772485 VPHIPLDQHYJOEC-AAISOIRCSA-N 445.376 4.116 0 1 IIAF Cc1cc2ncn(CCc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)c2cc1C 587923931 SPKSORKJXSOVIQ-UHFFFAOYSA-N 426.567 4.391 0 1 IIAF COc1ccc([C@H](O)[C@@H](C)c2nc3c(I)cnc(Cl)c3[nH]2)cc1 587935867 JQRVCARGIPOSOZ-XLKFXECMSA-N 443.672 4.062 0 1 IIAF COc1ccc(OC)c([C@]2(CCC(=O)O)c3ccsc3CCN2Cc2cccn2C)c1 962369404 DFKLUFRURXMJPD-DEOSSOPVSA-N 440.565 4.271 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(c3ccccc3C(=O)c3cccc(C(=O)O)c31)N(C)[C@H](C)C2 962572817 QOAJNELLZQGYGA-YVORESIASA-N 443.499 4.115 0 1 IIAF CC(=O)c1ccc2c(c1)[C@@](C)(Cc1ncccc1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637319 ZETGDQCHXACQLA-SQJMNOBHSA-N 438.524 4.297 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1cccc(Cl)c1)([C@@H]1CCCC[C@H]1C(=O)O)NCC2 962929191 HGBSRZLDYWMISV-DNRQZRRGSA-N 440.971 4.322 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cncc(Br)c2)N1 962931674 XSLLLDBASOXKTF-PMACEKPBSA-N 441.281 4.030 0 1 IIAF COc1ccc2c(c1OC)C1(CC(C)(C)C1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795570 JFNUZIVBVZSCKR-UHFFFAOYSA-N 432.520 4.468 0 1 IIAF O=C(NCCN1CCCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772637643 RDEALRLGUVUSJX-UHFFFAOYSA-N 430.430 4.267 0 1 IIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5cc(Cl)ccc5F)cc4)c12)CCC3 1857556548 KHOIKSPCNNKNSP-UHFFFAOYSA-N 435.890 4.295 0 1 IIAF COc1ccc([C@H]2C=CCN(C(=O)C3CCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 18059902 ZTCYQUWMIHXYDP-XMMPIXPASA-N 436.527 4.493 0 3 IIAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCc2cccs2)[C@H]1c1cn(C)c2ccccc12 2468746 PNRHRBFZIAQJRQ-DHIUTWEWSA-N 429.545 4.467 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4296687 RNGHQODBKOAGHU-UPNLOYSTSA-N 447.938 4.036 0 1 IIAF COc1cccc(-c2nc(C(=O)N[C@H](CCSC)C(=O)O)cc3c2[nH]c2ccccc23)c1 15968322 DDRMAJYOGFCEKO-LJQANCHMSA-N 449.532 4.328 0 1 IIAF biogenic COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccnc2Cl)[C@@H]1c1cccs1 20508190 NUNMGLFSLFCQFK-MOPGFXCFSA-N 441.940 4.362 0 1 IIAF CCCCN(C)c1ccc2nc(-c3ccccc3OC)n(C[C@H]3CCCNC3)c(=O)c2c1 28712134 QTMCHHWITGOFQV-IBGZPJMESA-N 434.584 4.308 0 1 IIAF CN(C(=O)Nc1ccccc1Cl)c1cc(Nc2ccc(N3CCOCC3)cc2)ncn1 36187648 GYNMRWUDEUERMS-UHFFFAOYSA-N 438.919 4.379 0 1 IIAF OCCN1CCN(Cc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)cc2)CC1 45190557 HOTWLMAMRSOSFQ-UHFFFAOYSA-N 430.527 4.146 0 1 IIAF Cc1c2c(n3c1CCCNCC(C)(C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71296836 JCTMDPHVBFNGBT-UHFFFAOYSA-N 436.600 4.014 0 1 IIAF COc1cc2nc(N3CCSCC3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82136477 WGODYUJDEBCWMH-UHFFFAOYSA-N 430.961 4.466 0 1 IIAF Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)cc(Cl)c2n1CC(=O)O 95560898 NAMDYXUHBRICJK-UHFFFAOYSA-N 425.847 4.099 0 1 IIAF O=C(C[C@H]1CC[C@H](NC(=O)c2ccccc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675178 HQJSXCNUPDQHFZ-DSITVLBTSA-N 444.531 4.021 0 1 IIAF O=C(O)C[C@@H](NC(=O)c1cc(O)n(-c2ccccc2)n1)c1ccc(Oc2ccccc2)cc1 101564361 UWCGPCOXCQQXTF-OAQYLSRUSA-N 443.459 4.316 0 1 IIAF C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)C1 103584390 KZHBSVRHAUCFKI-HDICACEKSA-N 437.613 4.300 0 1 IIAF CC(=O)c1cc(-c2cnn(CCC(=O)O)c2)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F 144904003 FGINXPFTGKLCJN-OAQYLSRUSA-N 430.382 4.006 0 1 IIAF N[C@H]1CC[C@H](Nc2nccn3c(-c4ccnc(NCc5ccccc5Cl)n4)cnc23)CC1 169701269 SLFXJHVIWBOZDD-CALCHBBNSA-N 448.962 4.134 0 1 IIAF CC1(C)[C@H](O)c2cc3c(nc2[C@]2(C)OC(=O)C[C@H]12)CC[C@]1(C)C3=CC(=O)O[C@H]1c1ccoc1 238735532 XKLARMZOADMPPA-BXFPRZKISA-N 449.503 4.160 0 1 IIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@H]3C[C@@H](S(=O)(=O)c4ccccc4)[C@H]2O3)cc1 253678098 RQYOIHIYDAQOSD-TZBSWOFLSA-N 434.513 4.325 0 1 IIAF COc1cc(OC)c2[nH]c(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)nc2c1 586931104 LBXLQPQBQSQRPL-UHFFFAOYSA-N 437.521 4.381 0 1 IIAF COC(=O)c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1OC 587000073 FGNGKCLCBJPHHQ-ZZXKWVIFSA-N 445.269 4.062 0 1 IIAF CCOC(=O)[C@@H]1C[C@H]2Cc3nc4c(C)ccc5c4c(c3C[C@H]2CN1)-c1ccccc1C5=O 587096428 JRPXIEZFGVCSEA-VVBPWWLESA-N 426.516 4.011 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C\C(=O)Nc4ccccc4)[nH]c3c2)cc1 587243470 DUQDAIFZOULRKS-YPKPFQOOSA-N 448.504 4.024 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](CC(=O)Nc1ccc3c(c1)OCCO3)(c1ccccc1)O2 587389129 IPWSVBBMGUONGL-SANMLTNESA-N 444.487 4.238 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(Cc2ccccc2)CC[C@@H]1C(=O)OCC 587477385 XTRKNNPZPKZLIZ-RLWLMLJZSA-N 437.536 4.134 0 1 IIAF COc1ccc([C@@]2(Cc3ccncn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587585720 HESOKECODRHYCK-JYFHCDHNSA-N 440.455 4.291 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2c1 587779583 UMZOKFDFVUETMJ-GIPWTMENSA-N 431.305 4.452 0 1 IIAF COC(=O)/C=C\[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587808395 NNGREHKEXRDDHQ-RQLRTGMBSA-N 434.305 4.104 0 1 IIAF O=C(N[C@H](CO)c1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccc(O)c(F)c3)c2c1 653849877 HJWORTJKQYPPQB-LJQANCHMSA-N 425.847 4.191 0 1 IIAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc(C(F)(F)F)c1 962633685 JJRDFQMDCXOMCX-XJKSGUPXSA-N 435.320 4.301 0 1 IIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(N1)C(=O)Nc1ccc3ccccc3c12 963180521 NHUWDMHDHMAZMQ-DYESRHJHSA-N 446.812 4.307 0 1 IIAF Cc1cc2c(cc1O)[C@H](c1ccc(OC(F)(F)F)c(Br)c1)N[C@H](C(=O)O)C2 963490648 LMLKHIINGWYZLM-BBRMVZONSA-N 446.219 4.050 0 1 IIAF COc1ccc2c(c1)[C@@]1(CC(=O)O2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963832364 OTJKBHKGUDIAPT-HHHXNRCGSA-N 440.499 4.454 0 1 IIAF Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccco3)CC(=O)N12 61949400 HEMZPMFJSMSTNB-MLQASWRXSA-N 442.515 4.065 0 3 IIAF CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 763277 OXWLRVUZTVXPSJ-NRFANRHFSA-N 439.531 4.335 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4054040 IZXUGTFRUVHNDV-XJUOHMSHSA-N 438.886 4.421 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)[C@H](C)CC)c1 4208371 SEZZHHVZGNEHIV-ZARRYTOOSA-N 444.959 4.354 0 1 IIAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4310614 VHUOTQSVAIQBDR-IWMITWMQSA-N 437.943 4.230 0 1 IIAF O=[S@@](Cc1cc(OC(C(F)(F)F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1 13448715 YURFZYQWZABEKE-HHHXNRCGSA-N 429.367 4.199 0 1 IIAF COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1 14949400 VVKSFHCTJLSWTD-UHFFFAOYSA-N 442.903 4.237 0 1 IIAF CC[C@H](C)NC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O 15968591 GZZRSOQGESJHHY-PDSXEYIOSA-N 430.508 4.151 0 1 IIAF biogenic OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(Cl)cc3)CC2)CC1 22926659 NZDPJFGBNFHAJF-UHFFFAOYSA-N 428.960 4.017 0 1 IIAF COc1ccc(CNc2nc(N[C@@H](CO)Cc3ccccc3)nc3c2ncn3C(C)C)cc1 26646851 BQECPFATXHNFMF-HXUWFJFHSA-N 446.555 4.043 0 1 IIAF C[C@H](CNc1ccc(-c2csc(C(=O)O)n2)cc1)NC[C@H](O)c1cccc(Cl)c1 28948441 UYRYOCHWTZIQOM-YJYMSZOUSA-N 431.945 4.285 0 1 IIAF CCCc1ccccc1OC[C@H](O)COc1ccc2c(=O)cc(C(=O)O)oc2c1CCC 39213245 RVTVXPWEBXGABP-KRWDZBQOSA-N 440.492 4.215 0 1 IIAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(C)cc3)[C@H](CCc3ccccc3)C2)cc1 43068576 NJYGDAJNEQOZCU-RUZDIDTESA-N 442.559 4.490 0 1 IIAF CCOc1ccc2oc(C(=O)N[C@@H](CCSC)c3nc4ncncc4[nH]3)c(C)c2c1 71335284 YRQMVIYITJJIGP-HNNXBMFYSA-N 425.514 4.030 0 1 IIAF O=C(NCc1ccccc1)C1=CC[C@]23CCN(CC4CC4)C[C@@]2(C1)Cc1ccc(O)cc13 84616852 GSIVVMWCXIZWND-WUFINQPMSA-N 428.576 4.325 0 1 IIAF FC(F)(F)c1cnc(N2CCN(C(=S)Nc3cc(Cl)ccn3)CC2)c(Cl)c1 95565116 NWPJMHWUQPITHE-UHFFFAOYSA-N 436.290 4.321 0 1 IIAF COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3Cc2ccccc2Cl)cc1 95893837 MDESSDSBIDGWHF-CCDWMCETSA-N 448.950 4.338 0 1 IIAF CC1(C)CC(OC(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)CC(C)(C)N1O 101870469 NDEYNBVKGAPBIG-UHFFFAOYSA-N 440.540 4.059 0 1 IIAF CC(C)(C)C#Cc1cc(N2C(=O)[C@@H](CCCO)OC[C@H]2C2CCCCC2)c(C(=O)O)s1 113817617 NLADEBBCXQZEAF-VQTJNVASSA-N 447.597 4.297 0 1 IIAF COc1cc(OC)c([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)c(OC)c1 167738689 GNLURNURWXRIRN-INIZCTEOSA-N 425.403 4.475 0 1 IIAF COCCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O 206066129 DMJFMAHOFSZJQG-UHFFFAOYSA-N 440.503 4.475 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OCC2(C)C)n1)c1cnc(OCC(F)(F)F)c(Cl)c1 221132771 RODRKKVXRCCNSS-JTQLQIEISA-N 445.829 4.374 0 1 IIAF CNc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2 473134142 GAXGDOLFQYHGPD-UHFFFAOYSA-N 443.519 4.413 0 1 IIAF CC(C)[C@H](c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)N(C)C(=O)OC(C)(C)C 587197543 GNDJXMCXUJSECJ-MRXNPFEDSA-N 426.521 4.186 0 1 IIAF COC(=O)c1ccccc1Sc1c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)nn1C 587410409 MJPNCFQNCAZGLQ-GOSISDBHSA-N 437.521 4.263 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(CCc1ccc(I)cc1)[C@@H](C2)C3=O 587429461 VVQJLWOHGWZHOL-OXJNMPFZSA-N 434.273 4.439 0 1 IIAF COc1cccc(N(C(C)=O)c2nc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cs2)c1 587452748 ULOQIMVFGUXJOW-VGOFRKELSA-N 436.489 4.334 0 1 IIAF CC(C)(C)OC(=O)N[C@H]1C[C@H]2COC[C@@H](C1)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587507129 ARBIQQGNTSKCDT-BLEMRMKPSA-N 427.541 4.219 0 1 IIAF CN(C)/C=C1\CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514340 NVOLTSZPINDROI-DYHBGCKMSA-N 426.557 4.356 0 1 IIAF Cc1nc(NC(=O)CCC(=O)O)sc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587529733 BODWUDXIRKTKGQ-JOCHJYFZSA-N 428.510 4.014 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(C(F)(F)F)ccc12 587716439 VKSROESVQZZQFY-WNWIJWBNSA-N 429.211 4.337 0 1 IIAF COc1ccc([C@@]2(CCn3cncn3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587759960 NBOHMVRQPJZKLD-SPLOXXLWSA-N 445.336 4.056 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587777181 ZPUGSDSQIRPSDC-GYCHTKSGSA-N 439.369 4.451 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)C2CCCCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587799845 UIUYVSRTZXCXFN-ZSEKCTLFSA-N 440.353 4.420 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CNc1nc2ccccc2s1 587864263 NGRMTEHLKYCIFB-UHFFFAOYSA-N 432.427 4.940 0 1 IIAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(Cl)cc3)c2O)c(O[C@H]2CCOC2)c1 587924644 HEHIDJIAVWGZFX-INIZCTEOSA-N 429.856 4.163 0 1 IIAF CCOc1ccc2c(c1)[C@@]1(CCO2)c2cccc3c2C[C@H](CNC(=O)OC(C)(C)C)N1C3 962635581 NTCCGPIONOOXIW-WXTAPIANSA-N 436.552 4.376 0 1 IIAF COC(=O)[C@@H]1CCc2occc2[C@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962643268 QDIAEJHWMXKTQM-SSEPRJSISA-N 428.532 4.006 0 1 IIAF COc1ccc([C@@]2(Cc3cccc(F)c3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963232507 OCMVPGZSGPAENC-XNMGPUDCSA-N 442.490 4.468 0 1 IIAF COc1ccc(O)c(C(=O)C[C@@]2(c3ccccc3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1 963635697 NSKLIXSHGOWCON-SOKVYYICSA-N 447.531 4.469 0 1 IIAF Cc1cccc(S(=O)(=O)NCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1 1772625229 DCQKCNGVYBRKSC-UHFFFAOYSA-N 427.545 4.073 0 1 IIAF O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1 1857586782 NBYLHRXHDLGHME-JLHYYAGUSA-N 431.414 4.414 0 1 IIAF Cc1noc(C)c1-c1nn(Cc2ccc(C(=O)NC3CCCC3)cc2)c(=O)c2ccccc12 1857642529 ZERBDTBTMBJYNM-UHFFFAOYSA-N 442.519 4.389 0 1 IIAF Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3ncccc3Cl)cc2)n1 1911584383 MDGSCYNTEHZLRR-UHFFFAOYSA-N 436.859 4.424 0 1 IIAF CCCC[C@H](CCCO)[C@@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O 2356353231 KDEMRTVSPJEBLL-FUPPJEDESA-N 438.561 4.166 0 1 IIAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)O3)c1 61926208 RVRBJOBPAAXEDM-FQEVSTJZSA-N 425.847 4.442 0 3 IIAF COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958729 LXIROHVFSAJFRG-QFIPXVFZSA-N 441.940 4.352 0 3 IIAF CCNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 603608 APMNCEGMCPPDAT-UHFFFAOYSA-N 439.479 4.062 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCN1CCOCC1 4212462 YRXPXOOOIJIALD-BJKOFHAPSA-N 429.605 4.272 0 1 IIAF CCOc1ccc(C2=Nc3ccccc3C(c3ccc(N4CCOCC4)cc3)=NN2)cc1 12497801 YTCMZQULKSYRJL-UHFFFAOYSA-N 426.520 4.356 0 1 IIAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cccc3ccccc23)CC1 13813926 DVPUYYGAHQBZEY-UHFFFAOYSA-N 439.943 4.063 0 1 IIAF C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(c3ccccc3C(=O)NC3CCCC3)C(=O)N21 15959312 HPOJRIWDVHTBHH-IVZQSRNASA-N 442.519 4.295 0 1 IIAF biogenic COc1cc2c(cc1OCc1ccccc1)CCN=C2C(=O)c1cccc(OC(C)=O)c1 27558852 HKYFUBFUCXQBNV-UHFFFAOYSA-N 429.472 4.428 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C)C2)cc1 29127640 DVDKEBCTGVWNBS-XMMPIXPASA-N 437.540 4.360 0 1 IIAF CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccccc1O 40719876 WSUCZJGZHUFDQE-WMVAVLGLSA-N 438.612 4.471 0 1 IIAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccc(O)cc2n1-c1ccccc1 64504093 NMXIZGRVJQTWOP-UHFFFAOYSA-N 443.522 4.420 0 1 IIAF O=C(O)c1ccc(Nc2nccc(Nc3ccccc3I)n2)cc1 87613219 KTJZWLQXUOEWLN-UHFFFAOYSA-N 432.221 4.267 0 1 IIAF O=C(NCCN1CCCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 95587141 LTZRVNRMZXWRRI-UHFFFAOYSA-N 438.535 4.261 0 1 IIAF Cc1ccccc1CN1CCC(N2C[C@H]3CC(n4c(=O)[nH]c5ccccc54)C[C@@H]3C2)CC1 95596226 QRRQQYRPTIHQKL-FGZHOGPDSA-N 430.596 4.186 0 1 IIAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(N3CCCCC3)cc2o1 103247693 KOFLROBFWSBBOV-UHFFFAOYSA-N 443.555 4.250 0 1 IIAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2c(F)cccc2F)c1 114347266 ZOKPGHVNGZJTBR-CYBMUJFWSA-N 447.445 4.432 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)NC(C)(C)C)cc2)n1 142112841 BHEOVWWTQBUWGQ-MAUKXSAKSA-N 425.533 4.159 0 1 IIAF COC(=O)C(=C[C@@]1(C)C[C@H]2C=C[C@H]1C[C@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 253677693 OJZBQLXSVGNHBY-ZWLJGRDVSA-N 447.616 4.446 0 1 IIAF O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261149432 OOQJGWPOJZCKHM-YMPZKCBVSA-N 440.628 4.435 0 1 IIAF CC(C)(CO)[C@@H](O)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 586900652 IMZHDQQRPHCTRG-INIZCTEOSA-N 425.382 4.025 0 1 IIAF O=C(O)CSc1ncccc1-c1nc2cc(Br)c(Br)cc2[nH]1 586967419 WRZYSQYIWJCGLG-UHFFFAOYSA-N 443.120 4.327 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc(SC)cc1)(C(C)(C)N1CCOCC1)[C@@H](C2)C3=O 587453883 VABDZDNSAJZDKE-NBGIEHNGSA-N 439.577 4.171 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc3c(c1)OCCCO3)CC2=O 587493753 VQYTYKRYHLNRQR-DEOSSOPVSA-N 426.465 4.232 0 1 IIAF CCN1C(=O)[C@H]([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)c2ccccc21 587766590 GLICZROMUQATRJ-IUIBJCPJSA-N 445.332 4.203 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)c2ccccn2)(c2ccccn2)N1 587772823 OZTPVVUVTYDBHD-ZSEKCTLFSA-N 426.289 4.039 0 1 IIAF CCOC(=O)C[C@H](C(=O)CC)[C@@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798193 OGVQDTQMYPNHQE-KBARZSOFSA-N 428.342 4.276 0 1 IIAF CCOC(=O)C[C@H](C(=O)CC)[C@@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800176 VOSDWFZNTBCOAZ-VHPWJVAPSA-N 428.342 4.276 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587803372 ABRPPOVMUYNLSY-LRTDBIEQSA-N 434.305 4.072 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCn1nc(C)c(Cl)c1C 587867748 DFWILJNFPBPHIQ-UHFFFAOYSA-N 427.814 4.170 0 1 IIAF Cc1c(O)ccc2c1[C@@](C[C@@H]1CCC[C@H]1C(=O)O)(c1cccc(Cl)c1)N[C@H](C(=O)O)C2 963554432 UYOJEHWWYHIKAS-UNKHORCTSA-N 443.927 4.088 0 1 IIAF Cc1cccc2oc(=O)cc(NCCCN3CCN(c4nccc5ccc(F)cc45)CC3)c12 1857564973 MOQSLLNESBXLIJ-UHFFFAOYSA-N 446.526 4.413 0 1 IIAF O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(Br)c2[C@@H](O)C1(F)F 1857633236 QDJHBOPWDGYCGJ-CYBMUJFWSA-N 443.624 4.447 0 1 IIAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760709 TZSINGGNEYHTNM-CTNGQTDRSA-N 443.588 4.172 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4051089 CCQCTRIJYPUPBC-ZCYQVOJMSA-N 430.504 4.372 0 1 IIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)NC[C@H](O)CC 4212313 CSCUSVCBGGZHIU-CCKFTAQKSA-N 443.357 4.489 0 1 IIAF CCN1c2ncc(COc3cccc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780565 LWTPUALMLDLRFE-UHFFFAOYSA-N 438.871 4.155 0 1 IIAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Cl)c(Cl)c2)CC1 13823991 DLTGBJANTLBSQU-UHFFFAOYSA-N 436.383 4.334 0 1 IIAF CC(=O)SC[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)[C@@H](C)c1ccc(F)c(F)c1 26023814 IROUSIVZCFBXKC-DOXZYTNZSA-N 449.519 4.212 0 1 IIAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCCc3ccccc3)C2)C1=O 26383899 NRYVVKQFWADNAT-UNMCSNQZSA-N 448.563 4.088 0 1 IIAF CCNC(=S)Nc1ccc(S(=O)(=O)Nc2nc3ccc(Cl)cc3s2)cc1 28899380 WUFKUXCHIBZWJU-UHFFFAOYSA-N 426.976 4.057 0 1 IIAF CSc1nc2c(C)cc(Cc3ccccc3)cn2c(=N)c1S(=O)(=O)c1ccccc1 34207679 JVCGHWFUCDTCHZ-UHFFFAOYSA-N 435.574 4.268 0 1 IIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)[C@H]1c1[nH]c(CC)nc1Cl 35971144 FQXBWKQCXFBBLO-IBGZPJMESA-N 443.931 4.167 0 1 IIAF COc1cc(O)c([C@H](CC(=O)N2CCCC(C)(C)C2)c2ccc3c(c2)OCO3)c(OC)c1 95582464 FSNDAMNIFUFOBQ-GOSISDBHSA-N 441.524 4.309 0 1 IIAF COc1ccc(CC[C@@H](O)C(C(C)C)[C@H](O)CCc2ccc(OC)c(OC)c2)cc1OC 103227449 SCMACICRJUSLGK-NHCUHLMSSA-N 446.584 4.280 0 1 IIAF Oc1cc(CC2CCN(CCc3ccc4c(c3)[C@@H](O)CCO4)CC2)ccc1Br 115368513 WWMCHEJDFWDIKR-NRFANRHFSA-N 446.385 4.468 0 1 IIAF O=C1OC[C@H](c2ccccc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 116185302 CZAOKRSKOLDSNJ-LJQANCHMSA-N 441.426 4.018 0 1 IIAF O=C(c1cc(-c2cncnc2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CCCC1 144825487 CWKNUQKQGMIUSM-QFIPXVFZSA-N 425.410 4.158 0 1 IIAF O=C(NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1)[C@@H]1CCCN1 169710726 UNNOWBXOOWALTI-LEWJYISDSA-N 435.549 4.370 0 1 IIAF CN(c1cnc2cc(F)ccc2n1)[C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1 203539112 YDDOYBKUNHZOGI-OAHLLOKOSA-N 438.890 4.455 0 1 IIAF CNC(=O)N1CCC(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1 220365871 FPLGVWFXJKCUKL-UHFFFAOYSA-N 441.539 4.151 0 1 IIAF O=C(O)c1cccc(CN(C(=O)c2cnc3ccccc3c2)[C@H](CO)c2ccccc2)c1 473118589 KNVVWEOKVKEYLG-XMMPIXPASA-N 426.472 4.309 0 1 IIAF CC(=O)c1c[nH]c2ccc(-c3c[nH]c4nccc-4c3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 473164848 BKFLRIISPCPSSK-IRJFHVNHSA-N 442.567 4.282 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(F)c(F)c(F)c2[nH]1 586936489 NPYHEBXQKWZMGN-ZDUSSCGKSA-N 443.516 4.370 0 1 IIAF Clc1ncc(I)c2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c12 587017498 XGBSLXMECVMVHV-QMMMGPOBSA-N 432.674 4.191 0 1 IIAF COC(=O)c1cc2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2cc1OC 587091244 HSJAQRAFIFEIFT-UHFFFAOYSA-N 449.307 4.380 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)nc2c1 587113660 RSOHQYZQZFBZFB-IBGZPJMESA-N 439.821 4.421 0 1 IIAF COc1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2n1 587170771 JNRAMYYNFTUNHT-UHFFFAOYSA-N 432.864 4.227 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556084 IRWFVMSGVOSNSZ-ZJSXRUAMSA-N 440.398 4.481 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCc1nn(-c3ccccc3)nc12 587582748 QSOSWJWLXYFOKX-BWKNWUBXSA-N 425.444 4.166 0 1 IIAF Cc1ccc2c(c1)OC=C(/C=C\C(=O)O)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606457 CQOSREGJLGOLTL-UQCNXSMASA-N 442.423 4.475 0 1 IIAF CCOc1ccc(-c2nn(C(=O)[C@H](C)n3nccc3C)c(=O)c3ccccc23)cc1OCC 587670967 WZSJRNMNYOACIT-KRWDZBQOSA-N 446.507 4.267 0 1 IIAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cccn1 587757204 GGBCAVHJWANACP-YEJXKQKISA-N 430.321 4.465 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587763091 HXKFQZGFDREQNQ-PIGZYNQJSA-N 438.341 4.340 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805581 HSPXPVSPWOELFY-RCDICMHDSA-N 448.332 4.115 0 1 IIAF Cc1cc(C(=O)Nc2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)no1 653767513 QQTADJLFBFQMHE-UHFFFAOYSA-N 443.459 4.494 0 1 IIAF CCn1ccc(C(=O)Oc2ccc([C@@H]3c4c(ccc(OC)c4OC)C[C@H](C)N3C)cc2)n1 962644512 YIGQQMHHGZEMSU-QMHKHESXSA-N 435.524 4.105 0 1 IIAF C[C@H](C(=O)c1ccccc1)[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975106 XPZJIWUOMKRJMA-ZEBPJJPWSA-N 447.787 4.494 0 1 IIAF COc1ccc2c(c1OC)[C@@H](c1cn3cc(C)ccc3n1)N(C(=O)c1ccccc1N)CC2 963139666 MCNADPJCWHYSBL-XMMPIXPASA-N 442.519 4.030 0 1 IIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(N1)[C@H]1C[C@H]3C[C@@H]2C[C@@](C(=O)O)(C3)C1 963169133 HCNJVTQCOZRLBR-ZXCSFAPRSA-N 443.849 4.064 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H]3C[C@@H]31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963727999 FKMAKUGPEKUJRV-GBRYTNNRSA-N 444.531 4.468 0 1 IIAF COc1cc([C@@]2([C@H](C)O)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)ccc1O 963818174 RXKVADGNWNTYPC-CBZJRKILSA-N 444.531 4.231 0 1 IIAF Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCCc1ccccn1 1772637470 YJEPFURSSGLPSU-UHFFFAOYSA-N 429.351 4.482 0 1 IIAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 1857623479 RKPBFMBKINKTPB-RWYMAZTBSA-N 432.557 4.190 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C 2356632601 PIEMWXYQJOKFCW-FGZHOGPDSA-N 426.465 4.393 0 1 IIAF C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H](N)Cc1ccccc1 61946599 LOTHOCCVRCZXAI-SHZAEMQRSA-N 436.640 4.365 0 3 IIAF O=C(O)c1cccc2c1C(=O)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc1S2(=O)=O 61948840 MCVWCSDDBSICBB-UHFFFAOYSA-N 448.374 4.328 0 3 IIAF CC(C)(C(=O)NCc1cccc(C(F)(F)F)c1)n1cc(-c2ccc3c(c2)OCCO3)cn1 205228478 YASHHBVJRLYACY-UHFFFAOYSA-N 445.441 4.392 0 3 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)NCCc2ccccc2F)cc1 4078029 AEUGEJXZSUQTOH-GGAORHGYSA-N 437.540 4.404 0 1 IIAF OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1 13802572 ZLFLXBCKFALASU-MHZLTWQESA-N 443.595 4.074 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4cccc(C)c4)n3)cc2)cc1 26385656 GDQBWTIZBKXGCR-UHFFFAOYSA-N 434.521 4.239 0 1 IIAF FC(F)(F)c1cccc(-n2cc(C3=NO[C@@H](CN4CCOCC4)C3)c3ccccc32)c1 66066170 MCDXQLCWRMIIJA-GOSISDBHSA-N 429.442 4.475 0 1 IIAF COc1ccc(CNC(=O)c2sc3nc(OCc4cccnc4)cc(C)c3c2N)cc1 70454773 ZNGQFISIKMMCIN-UHFFFAOYSA-N 434.521 4.100 0 1 IIAF COCCNc1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2ccc(F)cc2)n1 82139366 AEQWXHGYKRUYFO-UHFFFAOYSA-N 448.420 4.290 0 1 IIAF Oc1cccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2C[C@H]2CCCO2)c1 82187072 SWSRDILEDUYUAP-HXUWFJFHSA-N 433.487 4.172 0 1 IIAF Cc1cc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccccc2)no1 100705343 DLNYWVBMVBOPKP-UHFFFAOYSA-N 431.477 4.258 0 1 IIAF Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@@H](C(N)=O)CC1 101103065 UVIQXTHQSWQJHO-WGSAOQKQSA-N 441.535 4.317 0 1 IIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(C)cc(C)c3)cc2[nH]1 137164362 MXPXZVZGDXXHMY-VWLOTQADSA-N 442.475 4.212 0 1 IIAF CSc1ncc2c(n1)CN(c1ccnc(C(=O)Nc3ccc(C(F)(F)F)cc3)c1)C2 142632399 OEOIRAKILFZPEU-UHFFFAOYSA-N 431.443 4.385 0 1 IIAF C[C@@H](CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)C(=O)O 143340577 ASAOUGRGQBXCOT-XMHCIUCPSA-N 446.425 4.355 0 1 IIAF C/C=C/c1cn2c(-c3ccc(C(=O)NC4CC4)c(Cl)c3)cnc2c(NCC(C)(C)O)n1 169156779 NPUYARARLLTYFO-SNAWJCMRSA-N 439.947 4.158 0 1 IIAF CCCOC(=O)[C@@H]1[C@@H]2C(=O)C[C@H](c3ccc(O)cc32)[C@@H]1C(=O)OCCC[Si](C)(C)C 194863808 LKMPYIABNGXFSQ-BVOGOJNSSA-N 432.589 4.003 0 1 IIAF COc1cc(Cl)ccc1-c1nncc2cc(S(=O)(=O)Nc3nccs3)ccc12 215506116 MVSRVWFTPIEFGT-UHFFFAOYSA-N 432.914 4.216 0 1 IIAF C[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2)c(F)c1)C(F)(F)F 224748171 VHSGWLGUPDAJOD-LBPRGKRZSA-N 439.434 4.366 0 1 IIAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H]4CN(C(=O)C5CC(O)C5)C[C@H]4C3)cc12 226063653 IHAAVQUGRHJGAJ-VZDIDWBNSA-N 447.510 4.010 0 1 IIAF COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4[nH]ccc4c3)nn2)CC1 473106894 YZNCNHWANPBHMC-UHFFFAOYSA-N 430.556 4.037 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582770 QVWGDRPEFNWHJI-PGRDOPGGSA-N 436.464 4.223 0 1 IIAF COc1ccc([C@@]2(C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587693382 JWXWSLAUZBTFTO-DYBLOJMWSA-N 428.685 4.113 0 1 IIAF COc1ccc(CN2CC[C@@]3(CC2=O)N[C@H](C)Cc2ccc(F)c(Br)c23)cc1 587766671 HFIWTEQNYVQYPQ-PEBXRYMYSA-N 447.348 4.149 0 1 IIAF CCOC(=O)C[C@@]1(c2sc(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587857135 ZWENZUPGZIRDEX-GIGQVBGESA-N 441.366 4.393 0 1 IIAF CC(=O)c1ccc(-n2cccc2[C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962622661 AWEVVCFZHMUSOK-DYESRHJHSA-N 444.409 4.267 0 1 IIAF CC(C)(C)OC(=O)NC[C@@H]1Cc2c3cccc2[C@@]2(C(=O)Nc4ccc5ccccc5c42)N1C3 962646300 ZIXKJWFNVJFCKZ-XRHLQHRESA-N 441.531 4.301 0 1 IIAF Cc1ccn2c([C@]3(C)N[C@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c(C)nc2c1 963188966 UVJBATLQGIFRJQ-VBKZILBWSA-N 437.849 4.486 0 1 IIAF Cc1c(O)ccc2c1[C@@](c1cccc(Cl)c1)([C@@H]1CCCC[C@H]1C(=O)O)N[C@H](C(=O)O)C2 963529754 XJKAHRVTCKQKGW-FLFXDLLNSA-N 443.927 4.088 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(C[C@H]3c3ccc(F)cc3)C2)n1C 1772623430 XRDPJIJIWYVCKW-AVRDEDQJSA-N 427.549 4.279 0 1 IIAF C[C@@H]1CC[C@]2(C)N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC(=O)[C@@H]3C[C@H](O)CC[C@@]31C)[C@]2(C)O 2356367075 WAFHFVWZCJNBKL-OITFNSSCSA-N 443.672 4.276 0 1 IIAF CN(C)C(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 769083 OKZMQNCLNIQMGS-NVXWUHKLSA-N 425.685 4.422 0 1 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)cc1 4041631 NQOKHRADAZFTPC-NOZRDPDXSA-N 431.511 4.342 0 1 IIAF O=S(=O)(N[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1 13744562 XDUINQTYZZSOSK-UIOOFZCWSA-N 432.589 4.260 0 1 IIAF COc1ccc([C@@H]2Sc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27746290 YUUOBLYWHSFXIT-PMACEKPBSA-N 448.972 4.022 0 1 IIAF O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc2c(c1)CCCC2 28525581 FYKFZVAIPUONEV-GOTSBHOMSA-N 443.499 4.061 0 1 IIAF COc1ccc2c(c1)CC[C@@H](N(C)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2 28766900 MHUCODQRJMUVIL-OAQYLSRUSA-N 427.541 4.139 0 1 IIAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C/I)N3C)cc1 36177221 JYVUVBBGJVSAKX-DCFBDISISA-N 425.310 4.053 0 1 IIAF c1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCC[C@H]4CCCC[C@@H]43)n2)cc1 45194519 JPUJEMRMDSFUPX-CTNGQTDRSA-N 432.576 4.020 0 1 IIAF CC(C)n1cc(-c2cnc3[nH]cc(-c4cc([C@@](C)(O)c5ccccc5)nc(N)n4)c3c2)cn1 68196900 JDBDJPSCRBWYRW-VWLOTQADSA-N 439.523 4.302 0 1 IIAF COCCCNC(=O)c1cnc(NCCCOC)nc1-c1ccc(-c2ccccc2)cc1 82159635 OIBAYDDQVNTXSP-UHFFFAOYSA-N 434.540 4.025 0 1 IIAF CSc1ccc(N2CCc3c(OC4CCN(C(=O)OC(C)C)CC4)ncnc32)cc1F 95577935 JYXXXSZLUUVWRR-UHFFFAOYSA-N 446.548 4.420 0 1 IIAF CC(C)C[C@H]1C(=O)N[C@@H](c2ccccc2F)CN1C(=O)c1cc(-c2ccc(F)cc2)on1 103265419 STXCIMYSEDLUKM-RTWAWAEBSA-N 439.462 4.348 0 1 IIAF CCOc1ccc2nc(NC(=O)Cn3ncc4c5cc(C)ccc5nc-4c3O)sc2c1 103536686 BVQNJRBMUQIUMH-UHFFFAOYSA-N 433.493 4.197 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC3CCNCC3)no2)cc1C#N 117465072 TVPUCTSJIDGAPT-QHCPKHFHSA-N 443.551 4.391 0 1 IIAF C[C@H](CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21)N=O 169717916 PFVYTEDPYDFRGM-VGOFRKELSA-N 440.496 4.202 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NC4CCCC4)c3Cl)C2)cc1 261114336 INQIRXONIKDBMX-MGPUTAFESA-N 443.979 4.339 0 1 IIAF CCOCc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)o1 586902543 FVXYFIWHSCMDSP-UHFFFAOYSA-N 427.482 4.169 0 1 IIAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c(O)nncc4[nH]3)cc2)c(C)c1C 586950383 FRSSIHFAENAERF-UHFFFAOYSA-N 437.525 4.068 0 1 IIAF Clc1ncc(I)c2nc(-c3csc([C@H]4CCCO4)n3)[nH]c12 587017492 XGBSLXMECVMVHV-MRVPVSSYSA-N 432.674 4.191 0 1 IIAF COc1cc(OC)c2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c2c1 587063891 CAHDUIBXKOFKNJ-UHFFFAOYSA-N 425.872 4.141 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2cnc(C(F)(F)F)cc2[nH]1 587180660 JGHFHLBMWWPOLV-ZETCQYMHSA-N 435.191 4.416 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)cc1F)O2 587385972 RVCYVSQAWYUPLH-QHCPKHFHSA-N 443.471 4.168 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccc(OC(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587508173 SNIORRPMQKSYNT-DEOSSOPVSA-N 444.430 4.160 0 1 IIAF CC(C)(C)NC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587572477 PORAQUSGGNSWEC-RCZVLFRGSA-N 447.487 4.389 0 1 IIAF Cn1nccc1C(=O)Oc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587579618 FBFNGEQVBDKHDL-XUZZJYLKSA-N 442.427 4.048 0 1 IIAF CCc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587837616 JGEJDTSWLNBOJA-MQJDWESPSA-N 432.289 4.289 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(CN3CCSCC3)o2)N1 587854956 HMTSFFJZRACMDN-HXPMCKFVSA-N 425.367 4.354 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc(O)c2cnn(C(C)(C)C)c2n1 587863010 AOZGLVNZUOIIHA-UHFFFAOYSA-N 432.406 4.167 0 1 IIAF Cc1ccc(NC(=O)CN2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1 653779491 AWVIHOAGMNZFFK-UHFFFAOYSA-N 437.547 4.366 0 1 IIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](Cn2ccsc2=NC(C)=O)(c2ccccc2)N1 962941045 BHXTXOCYEVEAQB-DFBJGRDBSA-N 430.577 4.346 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NCc1ccco1)CC3 1772638403 NBAIPIBHYBETBA-GOSISDBHSA-N 442.544 4.295 0 1 IIAF CC1(C)O[C@@]2([C@@H]3C[C@@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356297024 PNLVLSOGXIYPRO-UOSZZINLSA-N 441.660 4.441 0 1 IIAF CC(C)CCC[C@H](OC(=O)c1ccccc1)[C@H]1C(=O)CO[C@@H]1COC(=O)c1ccccc1 2356407668 HRJWHNUFVIACBL-RBZQAINGSA-N 438.520 4.479 0 1 IIAF COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@H]2COC(=O)CC(C)C)ccc1O 2356424437 VOGRFGIBINTSKJ-WYEJZRMESA-N 444.524 4.251 0 1 IIAF CC(=O)O[C@H]1CC[C@]2(C)c3cc(O)c(C(C)C)cc3[C@H](OC(C)=O)C[C@H]2[C@@]1(C)OC(C)=O 2356754909 RYHLIIWRCPVHRD-NHTNDUFYSA-N 446.540 4.445 0 1 IIAF CCN(CC)CC[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC 13661492 JYOZREHYTXKBTQ-GOSISDBHSA-N 433.545 4.299 0 3 IIAF COC(=O)[C@]1(O)C[C@H](c2ccccc2)[C@H](C(=O)c2ccc(Cl)cc2)N1c1ccccc1 206047163 XDMVITRJVPMTHA-TZBSWOFLSA-N 435.907 4.447 0 3 IIAF CCOC(=O)c1noc2nc(C)nc(NCC3CCN(Cc4ccc(Cl)cc4)CC3)c12 21539144 KKJOKPAVVMQKOC-UHFFFAOYSA-N 443.935 4.080 0 1 IIAF CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3C[C@H](C4=CCOC4=O)O[C@]3(C)CC[C@@H]2[C@]1(C)CO 28956215 YZMGEFFHFZJEGF-NZHHMDKPSA-N 448.600 4.334 0 1 IIAF C[C@H](NC1=NC(=O)[C@@](C)(c2ccc(C(=O)N3CCCC3)cc2)S1)c1ccc(F)cc1 40846803 BUZILYNNMFZUEV-NPMXOYFQSA-N 425.529 4.257 0 1 IIAF COc1ccc(NC(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3cccc(OC)c3)cc2)cc1 100101491 XUMZYGJAIMFJBO-LNWKWYTESA-N 429.520 4.343 0 1 IIAF C[C@H](CO)Nc1nc2ccccc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1 144607559 REWGUCLBLVMSAP-OAHLLOKOSA-N 446.382 4.052 0 1 IIAF C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2cc(OC)cc(OC)c2)c1 169348581 CORRRLPODKPIEN-BQYQJAHWSA-N 431.286 4.203 0 1 IIAF NCC[C@H](NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(F)cc1 169349891 SBPFCSOBZCUMQN-SANMLTNESA-N 431.555 4.271 0 1 IIAF CNC(=O)C1=C(C)[C@@H]2Sc3ccccc3N=C2[C@H](C(=O)NC)[C@@H]1c1ccccc1Cl 169720528 KTOKZQQZWMYQTB-SBHAEUEKSA-N 439.968 4.109 0 1 IIAF C[C@@H]1[C@@H]2CC[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)Nc4cccc5cccnc45)cc3)C(=O)[C@@H]21 254209843 XVBVGOZOAHTWCC-WYQIWDPNSA-N 425.488 4.269 0 1 IIAF Cc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2cc(C(N)=O)ncc2[nH]1)C(F)(F)F 299839915 TYOOOSONZFYFLZ-OAQYLSRUSA-N 437.437 4.313 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(OC)cc1 299880757 MUYITSNEJWTENS-VRIWMYKFSA-N 427.497 4.100 0 1 IIAF O=C(Nc1cccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1)c1ccc(F)cc1 587163168 HTWAUDCLPTVIMH-UHFFFAOYSA-N 430.483 4.454 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(CCS(=O)(=O)c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587451789 ZUTGWGQXUNJOIE-VBKZILBWSA-N 441.332 4.372 0 1 IIAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587508323 AOANXDHCTQHTQI-SANMLTNESA-N 448.519 4.236 0 1 IIAF C[C@@]1(c2cn(CC(=O)O)c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580006 WMTTXYPEHSXMIU-RDGATRHJSA-N 429.428 4.309 0 1 IIAF O=C(COc1ccc(Br)cc1Cl)n1ncc2ccc(Cl)cc2c1=O 587650763 CULQMWYMWYDWML-UHFFFAOYSA-N 428.069 4.185 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cn2cc(C(F)(F)F)ccc2=O)N1 587714824 BCROTKJYUCZLFS-QGHHPUGFSA-N 433.243 4.218 0 1 IIAF Cc1ccc2c(c1Br)[C@@]1(C(=O)N2)c2ccsc2CCN1Cc1cccn1C 962380648 XOTHEWDWGLBJCT-OAQYLSRUSA-N 442.382 4.412 0 1 IIAF CCOC(=O)c1ccc(-c2ccc([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)cc2)cc1F 962921968 NUQDAHXPBHDUQA-XZOQPEGZSA-N 437.442 4.497 0 1 IIAF Cc1ccc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 963000395 WOPTZXDKYRVQQE-AUUYWEPGSA-N 447.787 4.291 0 1 IIAF CCOC(=O)[C@]1(c2c(OC)ccc3ccccc23)NCCc2cnc3c(OC)cccc3c21 963059892 VTJSTVMTFTZKRV-MHZLTWQESA-N 442.515 4.358 0 1 IIAF CSc1ccc(-c2c(C(N)=O)c3n(c2C2CC2)CCN(C(=O)NC(C)(C)C)C3)cc1 1772634117 NEDTUIHCWOWORY-UHFFFAOYSA-N 426.586 4.177 0 1 IIAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccccc3F)C2=O)cc(OC)c1OC 1857542318 FXEIRCCZIAZXSY-OAVRUSMPSA-N 425.456 4.097 0 1 IIAF CC(C)c1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3cccnc3)no2)cc1 61930055 XYNXEBFMRZSYPV-JOCHJYFZSA-N 432.524 4.490 0 3 IIAF O=C(Nc1ccccc1C(=O)N[C@H](CCc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1 3938301 XLWHWNHGNRPPBH-JOCHJYFZSA-N 441.487 4.236 0 1 IIAF C[C@@H]([C@H](O)c1ccccc1)N(C)c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1 3955100 CPOQAHQYKNEQSY-SBUREZEXSA-N 446.576 4.310 0 1 IIAF NCCCN(CCCCN(CCCN)CCCc1ccccc1)CCCc1ccccc1 5834438 YUQMYWBOSYVNIO-UHFFFAOYSA-N 438.704 4.334 0 1 IIAF C/C=C\[C@H](CC(=O)NCC[C@@H]1CN(C(=O)c2ccccc2)c2ccccc21)CC(=O)OC 5923551 BVJFCCNOJBMUCX-HNZCACQISA-N 434.536 4.082 0 1 IIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3ccnc3)n2)CC1 12356337 TXLLMBFXXGBJFH-UHFFFAOYSA-N 444.366 4.216 0 1 IIAF Cc1ccc2c(c1)-c1c(cnn1CC(=O)N1CCCN(Cc3ccccc3Cl)C1)CO2 20380120 DAZWIJPBUPLMPV-UHFFFAOYSA-N 436.943 4.096 0 1 IIAF O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1 29046084 ONBIFHXEZPQLAZ-UHFFFAOYSA-N 447.482 4.278 0 1 IIAF Cc1cc(C)cc(S(=O)(=O)n2ccc3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1 34948938 JKSJQYCNQZQBFC-UHFFFAOYSA-N 448.500 4.446 0 1 IIAF CCOC(=O)c1nocc1C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1 45253174 BCTDBMGJBMEKAQ-IBGZPJMESA-N 436.512 4.142 0 1 IIAF CCNC(=O)N1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)CC1 49068184 BMLPQUIFEDSPOQ-UHFFFAOYSA-N 432.927 4.389 0 1 IIAF COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C(=O)N1CCC[C@H]1CO 71788689 DOZIVLWEJSNDMK-SFHVURJKSA-N 443.503 4.268 0 1 IIAF C[C@@H]1CC[C@@H](N2CC[C@@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1 73239919 MYPHZBOANNRFAS-VGYIUAJSSA-N 432.543 4.051 0 1 IIAF C[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82070435 HFYNLDQMFVMZQA-ZDUSSCGKSA-N 449.454 4.143 0 1 IIAF COc1cccc(OC)c1CNc1ncc(C(=O)N2CCCC2)c(-c2ccc(F)cc2)n1 82139974 JHCHTPXQKWSCJE-UHFFFAOYSA-N 436.487 4.148 0 1 IIAF C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1cccc(F)c1C(N)=O 95560817 NOPSHHNSMPEYDB-UIOOFZCWSA-N 449.501 4.353 0 1 IIAF O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1nc(C2CC2)ccc1Nc1cncnc1 96167414 WJGASGPLBQRFNA-UHFFFAOYSA-N 433.472 4.403 0 1 IIAF O=C(Cc1ccc(/C=C/CN2Cc3cc4ccccc4nc3C2=O)cc1)N1CCCCC1 103182099 HKTDEAOLIPTUMB-VOTSOKGWSA-N 425.532 4.459 0 1 IIAF NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2Oc2ccc(F)cc2)c1 143165596 MRYZLZGEYZDMQS-UHFFFAOYSA-N 437.452 4.066 0 1 IIAF CC(C)(C)NC(=O)[C@@H](c1cncnc1)N(C(=O)c1cnco1)c1ccc(C(C)(C)C)cc1 145279847 PSDPSFJLMBZKIB-HXUWFJFHSA-N 435.528 4.065 0 1 IIAF O=C(c1ccccc1-n1cccn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1 149581705 RFMHKIBQKHNVPL-NRFANRHFSA-N 434.446 4.349 0 1 IIAF CCOc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1 166873719 YCJCNDBGCDAOFO-LSDHHAIUSA-N 431.357 4.097 0 1 IIAF COc1cc(Cl)cc(-c2ccc3c(c2)[C@@]2(N=C(N)N(C)O2)C2(CCC(OC)CC2)C3)c1 169700334 CQATWEDKZUQSBB-TVNWEXPRSA-N 441.959 4.492 0 1 IIAF CNC(=O)COc1cccc([C@@H](C)Nc2cc(-c3ccc4ccn(C)c4c3)nc(C)n2)c1 205824637 KUFZWPSIGAMZQV-MRXNPFEDSA-N 429.524 4.242 0 1 IIAF CCc1oc(=O)c(Cc2c(O)c(C(=O)C(C)C)c(O)c3c2OC(C)(C)C=C3)c(O)c1C 238747838 RJMVKCFADDQCCT-UHFFFAOYSA-N 428.481 4.241 0 1 IIAF C[C@]12CC[C@H](S(=O)(=O)O)C[C@@H]1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@]21CCC(=O)O1 261494697 ZHIWICDXDMTIEM-JKDHQKFPSA-N 434.598 4.073 0 1 IIAF world C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4cn[nH]c4cc3[nH]2)C[C@@H](C)O1 586970298 WISOEOLOMSYVDN-OKILXGFUSA-N 445.552 4.288 0 1 IIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587230553 HVSCTHQCDCUFSJ-NWDGAFQWSA-N 448.283 4.381 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)c3cccnc3-c3ncccc32)[C@@H]1c1ccc(F)cc1 587345731 KIHKXVRNFBBPLU-QFQXNSOFSA-N 438.414 4.439 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccccc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353997 SLSHHASLZPEXKV-OZXSUGGESA-N 448.446 4.226 0 1 IIAF COc1ncc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548389 UDUNKKIWMQRRMN-QFBILLFUSA-N 428.238 4.261 0 1 IIAF O=C(O)c1ccc([C@@]2(c3cc[nH]c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587588868 MJYUDIDBRTUTLY-OFVILXPXSA-N 427.412 4.324 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2ccccc2Br)N1 587678191 NLOJPNFGSJZJBM-VVVCHXIZSA-N 443.110 4.213 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587723742 XOKKIQSGPCICGC-YPMLDQLKSA-N 430.268 4.072 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587794950 WRXFFUKCFVWAKB-GTJPDFRWSA-N 429.289 4.441 0 1 IIAF CC(C)S(=O)(=O)c1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587849997 NVAXLOPEASJQGU-HXPMCKFVSA-N 426.351 4.394 0 1 IIAF CCCOc1ccc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1OC 587868159 VYSVFLGGMBNZLW-UHFFFAOYSA-N 435.402 4.458 0 1 IIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(c1cccnc1)[C@H]1CCCNC1 961781343 XGDZYYSUPWHTAV-IDISGSTGSA-N 448.611 4.476 0 1 IIAF Cc1ccc(Cn2cc([C@@H]3c4ccccc4C[C@@H]4CN(c5ccccc5)CCN34)nn2)cc1 962640698 RBQLYEBNQKNKOU-NAKRPHOHSA-N 435.575 4.471 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)c2c(F)cccc2C[C@H]2CCCN21 963097084 FHVUEASSPJVDNF-IQGLISFBSA-N 425.500 4.011 0 1 IIAF CC(=O)Nc1ccccc1[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189562 WZNOWQPPYSSCBK-IEBWSBKVSA-N 426.822 4.180 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC(n2ccnc2)C1 1772578191 OOJQMRZQVVQZJI-UHFFFAOYSA-N 439.397 4.335 0 1 IIAF CN(C)CCCOc1ccc(-c2ccc3ncc4nc(O)n(C5CCOCC5)c4c3c2)cn1 1772655502 GHXGFAYAOFHWSA-UHFFFAOYSA-N 447.539 4.034 0 1 IIAF COc1ccc2c(c1)c(-c1[nH]c(=N)[nH]c1C)cn2S(=O)(=O)c1ccc2ccccc2c1 1857551827 KNJPQUOOYYJYMY-UHFFFAOYSA-N 432.505 4.151 0 1 IIAF COc1cccc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)c1 1857651492 YICRJRFNTRFWSA-ZSPRTFSXSA-N 445.607 4.424 0 1 IIAF O=C(CCc1ccccc1)N[C@]1(Cc2ccccc2)CCN(CCc2cccs2)C1=O 36389156 ZHGDOCUQSXCOKW-SANMLTNESA-N 432.589 4.253 0 3 IIAF O=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(Cc2ccc(F)cc2)C1=O 12358457 KDMDGOQIQZXYBU-QHCPKHFHSA-N 435.451 4.216 0 1 IIAF Cc1c([C@@H](c2ccccc2)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 24543548 NMCGKMQUCKMRBB-HSZRJFAPSA-N 438.483 4.477 0 1 IIAF COc1cc(CCc2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc(OC)c1OC 45260834 HAZMSQHYYLIEQB-UHFFFAOYSA-N 444.944 4.101 0 1 IIAF COc1ccccc1-c1cn(-c2ccc(O)c(C(=O)OCCCc3ccccc3)c2)nn1 53312310 GVNZCYBJLQQDMZ-UHFFFAOYSA-N 429.476 4.438 0 1 IIAF CCC(CC)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@H](C)CN2 82212231 OIJVIPUPUTZLBH-GFCCVEGCSA-N 425.360 4.200 0 1 IIAF O=C(Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1)c1cccnc1 101661901 WXISGDCYWWGERO-UHFFFAOYSA-N 433.489 4.005 0 1 IIAF O=S(=O)(CCCC(F)(F)F)Oc1cccc(Oc2ccc(O)c3c2CC(CO)=C3)c1 169692781 IVZYDDFSJOSZFL-UHFFFAOYSA-N 444.427 4.167 0 1 IIAF CC(=O)NC1=NN(C(C)=O)[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1 299820274 CYYWJQYFDAJKLO-FQEVSTJZSA-N 439.928 4.194 0 1 IIAF COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(NC(C)=O)cc2)cc1 473087981 GZULPUBRGYKVQJ-PXLXIMEGSA-N 441.487 4.180 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2nc(Br)ccc2[nH]1 587181403 QHGAAQYSJQYNRA-ZETCQYMHSA-N 446.090 4.160 0 1 IIAF COC(=O)C[C@]1(c2ccccc2OC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350314 KDLPCIGKSRJVDC-UKILVPOCSA-N 436.435 4.357 0 1 IIAF Cn1c(=O)c(-c2ccc3c(O)nc(O)nc3n2)c(-c2ccccc2)c2cc(Cl)ccc21 587368752 ODAOBMOYJBOQIB-UHFFFAOYSA-N 430.851 4.275 0 1 IIAF COc1cc2c3c(c1)O[C@@](CCC(=O)O)(c1ccc(Br)cc1C)[C@@H](C2)C3=O 587414107 SGWDNNXUKKHMFB-KKSFZXQISA-N 431.282 4.274 0 1 IIAF CCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516588 DIVGVZVKXOYUHF-LOSJGSFVSA-N 443.540 4.090 0 1 IIAF O=C(O)c1ccc([C@]2(c3cc[nH]c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587588870 MJYUDIDBRTUTLY-SQJMNOBHSA-N 427.412 4.324 0 1 IIAF O=C(O)c1ccc(OC[C@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587593229 ILETXHWQMISYCD-SQJMNOBHSA-N 432.428 4.280 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594475 MKWQTDQZLWEVBX-BWKNWUBXSA-N 431.492 4.358 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(Br)cc2N(C)C)N1 587678200 BVKLHOWLHSNDKK-FVMDXXJSSA-N 443.158 4.435 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cccc(Br)c12 587683929 PQLVIPGGWRPWAK-WNWIJWBNSA-N 440.110 4.081 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCO3)N1 587799515 XONUNORDPMQRIC-CFMSYZGJSA-N 430.277 4.331 0 1 IIAF CCOC(=O)[C@]1(c2c(O)[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587801443 GLVPBDMMIGTFFS-FIKIJFGZSA-N 447.304 4.116 0 1 IIAF Cc1ncc(-n2c(O)cc(-c3ccccc3Br)c2O)nc1Br 587939385 CSWUWSKYXKTYGW-UHFFFAOYSA-N 425.080 4.179 0 1 IIAF Cc1c(F)ccc(C(=O)Nc2cc(-c3cncnc3)ccc2N2CCN(C)CC2)c1Cl 653861870 YAWMNDGQFSPKNM-UHFFFAOYSA-N 439.922 4.249 0 1 IIAF CCOC(=O)C[C@@]1(COc2ccc(C)cc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962558991 AYZRFZUHRMSSDJ-IQGLISFBSA-N 427.541 4.116 0 1 IIAF C[C@@H]1CC[C@@]2(CN1Cc1ccccc1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962626768 CJFFCDHIRUEDDC-UMGVMLDSSA-N 429.564 4.213 0 1 IIAF COc1cccc2cc3c(nc12)[C@@](CSCC(=O)O)(c1ccc(Cl)cc1)NCC3 963061752 XSQGFXIDKIRIAQ-JOCHJYFZSA-N 428.941 4.104 0 1 IIAF CC[C@]1(c2cccc(O)c2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963141186 NGPQXBIMGBDOPL-SANMLTNESA-N 432.520 4.344 0 1 IIAF O=C(O)c1cc(F)c([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(F)c1 963182203 NHLIPAPWRXJIPX-NHYWBVRUSA-N 435.732 4.024 0 1 IIAF CC(C)CCOc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1I 1857631061 CZNWOGJNDKRJPJ-UHFFFAOYSA-N 444.294 4.160 0 1 IIAF CCCSc1nc(Sc2nnc(C)s2)c2ncc(=O)n(Cc3ccccc3)c2n1 1857638975 PRQXAJXBYWTPKY-UHFFFAOYSA-N 442.595 4.048 0 1 IIAF COc1ccc2c(c1)[C@H](O)[C@H]([C@H]1COc3ccc(OC4CCCCC4)cc3[C@H]1O)CO2 2356355032 RDIGCDCLWBONMD-PEARBKPGSA-N 426.509 4.191 0 1 IIAF C[C@@H]1C[C@@H](O)[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](NC=O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 2356711898 FFBKXNVIQQUUJG-CYJWJFFESA-N 442.688 4.459 0 1 IIAF O=C1CN(C(=O)c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)c2cc(Cl)ccc2N1 2456360 HTFSHKPJNQKGSA-QFIPXVFZSA-N 438.842 4.392 0 1 IIAF CCC(C)(C)C(=O)O[C@H]1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 3777170 SCTOXHHZCUZJNZ-NNYAWJRLSA-N 438.605 4.411 0 1 IIAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055089 OKPWZHGCOYEHJY-LJHODMEESA-N 425.287 4.111 0 1 IIAF C[C@@H]1C(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)=Cc2ccccc21 13601767 KPFNWYVWLUHPGO-IZHWHUGBSA-N 425.463 4.258 0 1 IIAF CCOC(=O)C[C@@](C)(O)C[C@@H](O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 13730506 RCXLOTKQLBBQSE-DVECYGJZSA-N 440.565 4.291 0 1 IIAF C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)cc1 43022820 ZYMJMWREXWNTOA-HXUWFJFHSA-N 435.593 4.254 0 1 IIAF COc1ccc(CCNc2cc(-c3cccc(C(=O)O)c3)nc(SC)n2)cc1OC 66101681 QMFYZORHTUFQLM-UHFFFAOYSA-N 425.510 4.236 0 1 IIAF COCCN(C)c1ccc(N(C)C(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1 71296374 KHEJZFBZRLILEN-UHFFFAOYSA-N 434.418 4.115 0 1 IIAF Cc1cccc(-c2nc(N(C)CC(C)C)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1 82145812 HGUYYKMPOXBJJH-UHFFFAOYSA-N 432.524 4.203 0 1 IIAF O=C(c1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1Cl 95894654 SIBKUGQEZAGQEJ-VJBWXMMDSA-N 447.922 4.361 0 1 IIAF CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2cccc(C)c2)c1C(=O)OCC 96923785 CEMVTEFXPHETKD-UHFFFAOYSA-N 446.459 4.308 0 1 IIAF COC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C/C=C/I 100742341 NHXMCNVSIJECMD-XQRIGQKJSA-N 445.728 4.398 0 1 IIAF CC(C)(C)NC(=O)[C@H](c1ccsc1)N(C(=O)c1ccc(C(F)(F)F)nc1)C1CC1 139055780 XJHIMNFZKGZZRJ-INIZCTEOSA-N 425.476 4.423 0 1 IIAF O=Cc1cnn2cccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c12 149901225 FESDOYDRYVULEO-UHFFFAOYSA-N 447.366 4.435 0 1 IIAF C[C@@H]1CC[C@H]2C(=O)N(CC3CCCCC3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 169354918 GLIXELMHUWCKJA-XXMUNEJQSA-N 449.433 4.374 0 1 IIAF CN(c1ccc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)nc1)[C@@H]1CCCNC1 169706638 NLNYPXXUDMBZJR-GOSISDBHSA-N 442.571 4.421 0 1 IIAF COc1cccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c12 586978082 LEJXTXBFYSIVRM-NSHDSACASA-N 441.123 4.045 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c(C[C@@H]3CC(=O)Oc4cccc(Br)c43)nc2c1 587004533 WCSQNLYGMDYQFY-SECBINFHSA-N 449.688 4.401 0 1 IIAF COC(=O)c1ccc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2n1 587069504 CBFXAAPHHPVYDQ-INIZCTEOSA-N 430.892 4.206 0 1 IIAF Cn1nc(-c2nc3nc(Cl)ncc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130744 PRPIAIQSXVSTED-UHFFFAOYSA-N 427.802 4.223 0 1 IIAF CCn1cc(I)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587507798 SLDJSYZHZHXFQE-LJQANCHMSA-N 436.293 4.267 0 1 IIAF COC(=O)C(=O)C[C@]1(c2cn(C)c3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587515040 INPHKOJTLZQOON-SANMLTNESA-N 431.488 4.050 0 1 IIAF CCn1cc(Br)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587539559 FCWTVGHWQFNXPG-JXFKEZNVSA-N 429.270 4.248 0 1 IIAF CN(C)c1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587572517 PQGJBTKWBNFJHG-WIOPSUGQSA-N 432.476 4.207 0 1 IIAF COc1ccc(CCN2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587581951 JVVAUCZZXGRUBT-XMMPIXPASA-N 445.515 4.440 0 1 IIAF O=C(O)c1ncccc1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589629 WFOMWMLPNUBKCL-HFZDXXHNSA-N 439.423 4.391 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587740121 CWRYBMIZBAPSDP-MQJDWESPSA-N 449.320 4.255 0 1 IIAF Cc1ccc([C@]2(CCn3cncn3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587761801 WHUAODASPAEYDM-VFNWGFHPSA-N 429.337 4.356 0 1 IIAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587768633 LLHJLSQFNVTMKQ-QKVFXAPYSA-N 431.305 4.174 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)[C@H]2C(=O)C1CC1 587824793 YRMZMOVOSSYWFX-DJPXNBMYSA-N 428.301 4.158 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](O)C=C2CCCCCCC(=O)O)N1 587829179 WIIMVINUSXOHPA-UYTHQXMGSA-N 440.353 4.434 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cc2csc(N)n2)(c2ccccc2)N1 587852060 JSLJNDGGJJNQBX-ODXCJYRJSA-N 432.362 4.647 0 1 IIAF C[C@@]1(c2ccc(C(=O)C(F)(F)F)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962961371 GPHSPSRMPJABQZ-UGSOOPFHSA-N 433.760 4.226 0 1 IIAF CCN1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1 1772617655 LXRKRDSCUQHHSE-UHFFFAOYSA-N 442.432 4.105 0 1 IIAF COc1cc(-c2nnnn2-c2ccc(-c3nc4ccccc4o3)cc2)cc(OC)c1OC 1911582150 IPCWHQUTFJUFHE-UHFFFAOYSA-N 429.436 4.163 0 1 IIAF C[C@]1(CC=Cc2ccccc2)Oc2cc3oc(C4(O)CCCC4)cc(=O)c3c(O)c2C[C@@H]1O 2356567567 ZQCDFJLKUDLUQS-BKMJKUGQSA-N 448.515 4.418 0 1 IIAF CC[C@H](C)N(C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c1 8828498 WHPFGYKPRHEFSL-IBGZPJMESA-N 448.604 4.037 0 3 IIAF Cc1cc(C)nc(N2C(=O)CS[C@H]2c2c(Br)cccc2Br)n1 40916892 HYNNFBLOABTILD-AWEZNQCLSA-N 443.164 4.397 0 1 IIAF Cc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(C)c(C)o3)n2)n1 45261093 RRBWHLMSVHYMJF-UHFFFAOYSA-N 425.558 4.131 0 1 IIAF CC(=O)N[C@H]1c2ccccc2C2(CCN(Cc3ccc4[nH]c5ccccc5c4c3)CC2)[C@@H]1O 73240834 GTUCOPXBGYZNQP-RRPNLBNLSA-N 439.559 4.407 0 1 IIAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 88261164 SZVZDVDVQWZJRP-BJKOFHAPSA-N 447.044 4.202 0 1 IIAF COc1ccc(Br)cc1-c1nc(CN2CCN(c3ccccc3)CC2)co1 96299787 TYIIYIRHCHVCLI-UHFFFAOYSA-N 428.330 4.435 0 1 IIAF CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4c(c3)[nH]c3ccccc34)n2)c(=O)c1=O 101595799 FVABLEGORONDAP-UHFFFAOYSA-N 426.480 4.405 0 1 IIAF CC(=O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 169311704 PEENFSVUWSVVQV-UHFFFAOYSA-N 443.912 4.015 0 1 IIAF C[C@@H]1Cc2c(-c3ccnn3C)nn(C)c2CN1C(=O)c1cccc(C(F)(F)F)c1Cl 225999007 WNKFRMPTORTTKZ-LLVKDONJSA-N 437.853 4.080 0 1 IIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H]2OC[C@@]2(CCCCc2ccccc2)C[C@@H]3[C@H]1C5 253634992 XGNOSTNMNVXBPR-VPFOZWLLSA-N 431.576 4.469 0 1 IIAF COCCNc1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccccc2F)n1 299877769 HWFBPLASYLDJKH-CAQIIQHBSA-N 426.536 4.142 0 1 IIAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)c(F)ccc3[nH]2)cc1 586940170 WJMZHQRZMFEBFX-SNVBAGLBSA-N 426.311 4.208 0 1 IIAF CN(C)C(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587028501 YPAVCUPUSMAFNH-NDXORKPFSA-N 436.581 4.401 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](CN)Cc3ccc(Cl)cc3)nc2c1 587070609 SQINWPKFFWAYRZ-CYBMUJFWSA-N 436.737 4.441 0 1 IIAF O=C(O)c1cc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2cc1F 587140821 RUZNVJHTFUQNGX-UHFFFAOYSA-N 447.394 4.146 0 1 IIAF COc1cc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2cc1Cl 587185239 ZUVFQJLPZFJLKR-LBPRGKRZSA-N 427.673 4.072 0 1 IIAF COc1ccc([C@@]2(CC3C(=O)CC(C)(C)CC3=O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587442546 LOZOWVSANZRBPM-NFQMXDRXSA-N 448.515 4.311 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C[C@@H](c4ccc(O)cc4)Oc4cc(O)cc(OC)c41)[C@@H](C2)C3=O 587448700 LUUMTFPJJYFBIN-HBTLOVQCSA-N 446.455 4.282 0 1 IIAF COc1cc(I)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1 587509546 ZPDORYMMAXAEHJ-KRWDZBQOSA-N 435.261 4.280 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCC(=O)N1CCCC1 587591946 GSMGXPMDRKXXED-BVAGGSTKSA-N 445.471 4.096 0 1 IIAF CC(=O)N1C[C@@H]2CC[C@@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3cccc1c32 587595528 OYDYDSCOIBSVHY-XEVPPGCJSA-N 427.456 4.493 0 1 IIAF CCc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606791 DTNVGYNMBGUUPB-PXDATVDWSA-N 430.412 4.173 0 1 IIAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Br)cn1 587683514 NQWQLLMOMXHRPM-PWJLMRLQSA-N 430.115 4.378 0 1 IIAF CC1=C[C@@]2(CC(=O)N1Cc1cccnc1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587762679 ZIWOHQLXEXJLEO-ZSEKCTLFSA-N 430.321 4.049 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cc4c(cc3nc2O)OCCO4)N1 587777278 GMNYDKSOYUMXKV-CFMSYZGJSA-N 445.288 4.237 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587811984 YGHHJVUYKWNSAD-ZKCQSVRFSA-N 432.333 4.492 0 1 IIAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@@H]1c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962629816 QAEFSGKHQQRRCD-BVZALQNUSA-N 427.541 4.390 0 1 IIAF Cc1cccc(OC2=COc3cc(O)ccc3[C@@]23NC[C@@H]2CC(=O)N(C)c4cccc3c42)c1 963031689 OKCATJAETWBYTQ-SOKVYYICSA-N 440.499 4.310 0 1 IIAF CCCCOC(=O)[C@@H]1CCC[C@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188119 LSLKAQSOVRVRPR-UVIMBBFXSA-N 433.854 4.296 0 1 IIAF Cc1cc2c(cc1O)[C@H](c1c(Br)cccc1OC(F)(F)F)N[C@H](C(=O)O)C2 963493472 WMXZHFCRMKVXCU-BLLLJJGKSA-N 446.219 4.050 0 1 IIAF Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3Cl)CC2)n1 1772582621 XZXJAFDALHMBFW-UHFFFAOYSA-N 445.398 4.407 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)[C@@](N[C@@H](CO)c1ccccc1)(c1ccccc1)C(=O)N2 1772605999 IBUUDCXUNQZUMX-IGKIAQTJSA-N 439.515 4.477 0 1 IIAF O=C(c1ccncc1)N1C[C@@H]2C[C@H](C1)Cn1c2c(C=Cc2ccc(Cl)cc2)ccc1=O 2356313318 ZCKVTMSAIRERFE-NQIIRXRSSA-N 431.923 4.327 0 1 IIAF O=C1CN(C(=O)c2cc3ccccc3oc2=O)[C@@H](c2ccc(F)cc2)c2cc(F)ccc2N1 2456485 TZFZBGBLHUTDGC-QHCPKHFHSA-N 446.409 4.255 0 3 IIAF CC(C)=CC[C@]12Oc3cc(O)ccc3[C@]1(O)Oc1cc3c(c(O)c1C2=O)C=CC(C)(C)O3 13108873 GPSKVSZZHKDRDQ-RPBOFIJWSA-N 436.460 4.190 0 3 IIAF biogenic CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2c1ncn2C 1537630 JRDYGBJOCRYLIT-UHFFFAOYSA-N 439.527 4.017 0 1 IIAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4207569 RQELASAZYYWYSX-HKUYNNGSSA-N 425.287 4.377 0 1 IIAF O=C(O)CC[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1 13447345 SCULKMXPTGJFBE-LJQANCHMSA-N 434.964 4.313 0 1 IIAF Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)C(C)(C)C2 13734602 ZCBZIEODXPGTIF-UHFFFAOYSA-N 439.523 4.056 0 1 IIAF CN(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12 13737882 UCKJTPKYDOVULT-UHFFFAOYSA-N 425.529 4.102 0 1 IIAF C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCN(C(=O)OC(C)(C)C)CC3)[C@@H]12 28008425 UGIKUWKKYSFRTQ-VTJKKSGASA-N 434.621 4.323 0 1 IIAF CC(=O)Nc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1 28645242 UOFLBODIZRAHMR-UHFFFAOYSA-N 429.402 4.127 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@@H]1C1CC1 49089416 VNQXLMZPYKCPBB-RDJZCZTQSA-N 447.429 4.455 0 1 IIAF O=C(N1CCOCC1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2Cl)CC1 49112650 YUNYXRWJEBHDLA-NRFANRHFSA-N 434.367 4.153 0 1 IIAF Oc1ccc2[nH]c(CN3CCC(Cc4ccc(I)cc4)CC3)nc2c1 64528012 SAFXWXOHINAWTK-UHFFFAOYSA-N 447.320 4.328 0 1 IIAF Fc1cccc(-c2cc3nc(-c4ccccc4)cc(NCCCN4CCOCC4)n3n2)c1 72182703 ASDDRENGWBOROR-UHFFFAOYSA-N 431.515 4.337 0 1 IIAF CC(=O)NCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCc3ccc(C)cc3)ncnc21 82179333 ZEYCFVNJTOLYSW-LJQANCHMSA-N 442.567 4.229 0 1 IIAF CC(=O)NCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCc3ccccc3C)ncnc21 82180416 GVCOYOXFBPORHF-LJQANCHMSA-N 442.567 4.229 0 1 IIAF Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@@H]23)cc1 95874727 MNVKTPNSCZKPGU-QKDODKLFSA-N 441.575 4.122 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCN(C(=O)c3ccco3)CC2)C1 96285154 IZBDMFFHSQLDDQ-UHFFFAOYSA-N 437.418 4.338 0 1 IIAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C1CCCC1)C(=O)N2c1ccc(Cl)cc1 142999185 YDGFAYJPDUNMEV-AWEZNQCLSA-N 427.936 4.298 0 1 IIAF CS(=O)(=O)N1CCCCc2cc3c(-c4ncn[nH]4)c(-c4ccc(F)cc4)oc3cc21 149633103 DJIBSGDKVGJXHD-UHFFFAOYSA-N 426.473 4.126 0 1 IIAF O=C(Nc1ccc(F)cc1)N1C[C@H]2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC[C@H]2C1 169694233 RPGIAZHLHQUFBN-SCLBCKFNSA-N 437.393 4.241 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@@H](/C=C\C(F)(F)F)C2 195376422 IWSZRDMRWOHUTO-VXJNMDOHSA-N 431.867 4.248 0 1 IIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C5=CCCC5)[nH]c4c3)cc2)CC1 586883154 HWWVZEKPTPGFJA-UHFFFAOYSA-N 429.568 4.172 0 1 IIAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc([C@H](N)N=O)cc4[nH]3)c2)cc1 586931347 RLTYUFVNVNXOTP-OAQYLSRUSA-N 435.509 4.087 0 1 IIAF CN(C)S(=O)(=O)c1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2c1 587064682 MGURFDWIHTWZHX-UHFFFAOYSA-N 431.901 4.306 0 1 IIAF O=C(COc1ccccc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1)Nc1ccccc1F 587155305 WSFSHNNTPBCRNU-UHFFFAOYSA-N 431.349 4.147 0 1 IIAF Ic1cccc(/C=C/c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587183508 DBMLLWAWAPDZFR-FNORWQNLSA-N 445.304 4.170 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccccc1NS(=O)(=O)c1cccs1)O2 587410656 UWSWEWPTVKFDHK-NRFANRHFSA-N 428.535 4.320 0 1 IIAF COc1cc2c3c(c1)O[C@@](C[C@@H](C)C(=O)O)(c1cccc(Br)c1)[C@@H](C2)C3=O 587416833 GITQBAPAYVDEJN-DBLBYYFGSA-N 431.282 4.211 0 1 IIAF O=C(O)c1ccc(N2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587583568 TVUUUJYUNHMCAO-NRFANRHFSA-N 431.444 4.091 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1 587585202 CKEPOOMQSAMMEV-URXFXBBRSA-N 429.428 4.335 0 1 IIAF CC(=O)N1CC[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(F)cc2C1 587726908 ABRHIKJRBFDAEM-XUSGNXJCSA-N 435.312 4.257 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2ccc(N(C)C)cc2)N1 587753069 FTZRYKDUWBKTMI-ZSEKCTLFSA-N 434.353 4.432 0 1 IIAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@@H](C)C(=O)O 587791209 JFPQNSFHHKECEM-FDMGOTLNSA-N 438.293 4.072 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587798991 QTUHTHRBJAGHEP-LEXZLQQCSA-N 432.333 4.492 0 1 IIAF CC(C)(C)OC(=O)NC[C@H](CC1CC1)[C@@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962965521 LFOLINRKODXGHI-GYOIFBIXSA-N 444.906 4.199 0 1 IIAF CCCc1nnc(C[C@@H]2C[C@H](C(C)C)[C@@H](CN3CCN(c4ncccn4)CC3)C=C2C)o1 2356300736 NWKLHQWDOMXUHM-BHDDXSALSA-N 438.620 4.031 0 1 IIAF COC(=O)CC[C@H](C=C[C@H](O)CCCCCC=C(Br)Br)OC 2356482205 IPOHXAFISLFILY-KGLIPLIRSA-N 442.188 4.453 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@H](C(C)=O)[C@@]12C 2356651053 ATLKEQLPGRQWQA-CRLZNUORSA-N 430.585 4.118 0 1 IIAF O=S(=O)(CCC[C@H]1[C@@H](CCOCc2ccccc2)[C@H]2CCCN1O2)c1ccccc1 5856106 QETQYHWXDZFXAG-TZRRMPRUSA-N 429.582 4.242 0 1 IIAF C[C@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(C(=O)Cc1cccs1)CC3 13817458 SEFFDEJIZGLLOV-KRWDZBQOSA-N 434.561 4.311 0 1 IIAF CC1=C(S[C@@H]2CCOC2=O)[C@@]2(C)C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C1 27712177 JBNWTNXLSLDHLW-IFNKBIAVSA-N 432.557 4.290 0 1 IIAF CCOc1nc(-c2ccccc2)ncc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 40408639 CMZRBXUKHORLJF-UHFFFAOYSA-N 427.508 4.438 0 1 IIAF FC(F)(F)c1ccc(-c2ccc(CNC3CCN(CCN4CCOCC4)CC3)cc2)cc1 45193584 OCAMJGLNQKWHMM-UHFFFAOYSA-N 447.545 4.259 0 1 IIAF COc1cc2nc(N3CCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 82119647 XLRZXRKIBXJNNQ-UHFFFAOYSA-N 447.583 4.324 0 1 IIAF CSCC[C@@H](Nc1nc(-c2cccc(Cl)c2)cs1)C(=O)NC[C@H]1CCCO1 82194527 BXAIOUZVSLLKNH-HZPDHXFCSA-N 426.007 4.292 0 1 IIAF CC[C@@H](Oc1nc(-c2ccc(OC(C)C)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1 141952212 TYNDTGIXYQEEPD-DYESRHJHSA-N 435.524 4.386 0 1 IIAF O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCC(c2ccccc2)CC1 169209060 LEPIVEZIJCABDV-UHFFFAOYSA-N 427.548 4.259 0 1 IIAF CCOC(=O)CN1C(=O)C(Cc2ccccc2)(Cc2ccccc2)[C@@H](O)c2ccccc21 169346104 PKZQKRMDUPSGHS-VWLOTQADSA-N 429.516 4.102 0 1 IIAF CC(C)(C)[C@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCCC1 213418446 KMQAVDUVVBJBAN-SIKLNZKXSA-N 430.589 4.080 0 1 IIAF CC/C(C)=C/C(=O)O[C@H]1C=C2[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@H]3CC[C@@H]4C(C)(C)[C@@H]1C[C@]234 238737030 UQENJWWSUKCMNY-ZBCFJAQQSA-N 446.540 4.062 0 1 IIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccccc3)cc[n+]2[O-])CC1 299865587 NXEYNAAKFFNCRJ-RSEQLOHWSA-N 429.564 4.152 0 1 IIAF O=S(=O)(NCCc1nc2ccc(Sc3ccccc3)cc2[nH]1)c1ccc(Cl)nc1 586941946 FQPWVARCBBWSMI-UHFFFAOYSA-N 444.969 4.284 0 1 IIAF COc1cc(Br)c([C@H](N)c2nc3ccc(Br)cc3[nH]2)cc1OC 586975222 JXSIIXBSRLEMKU-HNNXBMFYSA-N 441.123 4.153 0 1 IIAF CN(C)CCOc1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587001073 KXCTXPQSCKUEOL-UTCJRWHESA-N 444.329 4.207 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(S)ccc3F)[nH]c2c1 587142610 HTSXAPTYHIGHOL-UHFFFAOYSA-N 429.498 4.467 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2cccc(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353648 RPMNJTCJHZUDFX-BVAGGSTKSA-N 448.446 4.226 0 1 IIAF COc1cc2c3c(c1)O[C@](Cn1c(=O)sc4ccccc41)(c1ccccc1)[C@@H](C2)C3=O 587452412 MTBKCWPDPHGTFZ-AVRWGWEMSA-N 429.497 4.415 0 1 IIAF COc1nc(N2CCCC2)ccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587764951 HPHOSVXPLZMSNX-ZSEKCTLFSA-N 434.353 4.390 0 1 IIAF COc1cccc([C@]2(c3ccccc3OC)NCCc3cc4cccc(OC)c4nc32)n1 963044877 FBJFXVRUGCKHCK-SANMLTNESA-N 427.504 4.093 0 1 IIAF CC[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1 1772642223 ATRROIBIMTTXSL-MRXNPFEDSA-N 430.430 4.265 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@@]23CC[C@@](C)(C(=O)O2)[C@@]13C 2356641108 DDLXTPPSPUGDIW-JLXVIKNOSA-N 442.508 4.274 0 1 IIAF O=c1c(Cc2cccc(Cc3c(O)oc4ccccc4c3=O)c2)c(O)oc2ccccc12 1650471 VQPZELLOLFSBTE-UHFFFAOYSA-N 426.424 4.492 0 1 IIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4038862 ZLVPPIBSEIIYMV-VVMVZBAXSA-N 436.600 4.034 0 1 IIAF COc1cc(Nc2ncccc2-c2n[nH]c(Nc3ccc4c(c3)OCO4)n2)cc(OC)c1 28530267 JBZVXYXXVXMBHM-UHFFFAOYSA-N 432.440 4.100 0 1 IIAF O=C(c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc(F)cc1)N1CCOCC1 82139507 OWTIYOXMCHIODG-UHFFFAOYSA-N 440.906 4.063 0 1 IIAF O=C(Cc1cccc2ccccc12)O[C@H]1CNC[C@@H]1OC(=O)Cc1cccc2ccccc12 98209388 ATWKPWWBTFNYMB-UIOOFZCWSA-N 439.511 4.205 0 1 IIAF in-vitro O=C(NCCO)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1 117313342 ANRALNGJWKIYON-UHFFFAOYSA-N 439.437 4.493 0 1 IIAF COc1cccc(OC)c1OCCNC[C@H]1COC(c2ccccc2)(c2ccccc2)CO1 142241382 XDMUHNCCYHIUIM-QHCPKHFHSA-N 449.547 4.031 0 1 IIAF CC(=O)c1ccc2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1 148694153 VEFMVNPHIPSZNW-UHFFFAOYSA-N 426.476 4.135 0 1 IIAF COCCOc1ccc2cc1CN(C)CC=CCOCc1ccc(o1)-c1ccnc(n1)N2 299815180 CTVGUZZYYBOQJM-UHFFFAOYSA-N 436.512 4.024 0 1 IIAF CC1=C(C(N)=O)[C@H](c2ccc(CC(C)C)cc2)N2NC(SCc3ccccc3)=NC2=N1 473135278 GYPHSPREGWVNTK-NRFANRHFSA-N 433.581 4.165 0 1 IIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cccc(C(C)(C)C)c2[nH]1 586946897 UZBDVMFDJGZUHA-MRXNPFEDSA-N 427.570 4.293 0 1 IIAF C/C=C\C/C=C\Cc1c([C@@H]2O[C@@H]2C(N)=O)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586988074 XQTPARRSLNIXEK-RPGWCHCHSA-N 426.472 4.142 0 1 IIAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587079738 KQBOQKQVNFBYSN-CYBMUJFWSA-N 433.693 4.401 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](Cc2c[nH]c3ccccc23)(C(=O)O)[C@@H]1c1ccc(F)cc1 587345396 IYCMUORKKFCDNF-RCZVLFRGSA-N 431.419 4.438 0 1 IIAF O=C(O)c1nc[nH]c1[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346807 NKDZCEGCOMBZTF-CPJSRVTESA-N 444.418 4.255 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]c2ncc(Br)nc12 587545437 MHHFUZPUTHPCCE-KXBFYZLASA-N 438.237 4.129 0 1 IIAF O=C(O)/C=C/C1=COc2ccc(F)cc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587568670 IIXWXBOMDCAFQK-JNJNSXIWSA-N 446.386 4.306 0 1 IIAF CN(C)/C=C/[C@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570072 HYRMYUJYPSCIQF-BQQFXCQDSA-N 431.444 4.053 0 1 IIAF CC(C)(C)NC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587572478 PORAQUSGGNSWEC-RDGATRHJSA-N 447.487 4.389 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OCC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599735 ZNSUUHSAHJXRIX-BWKNWUBXSA-N 434.444 4.211 0 1 IIAF CCOc1ccc(-c2nn(C(=O)[C@H](O)c3ccccc3)c(=O)c3ccccc23)cc1OCC 587669800 PKMXALXMDJMRLP-XMMPIXPASA-N 444.487 4.235 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccccc2NC(=O)CCC(=O)O)N1 587742043 JCPXDEZFMPLQRZ-QKVFXAPYSA-N 449.320 4.189 0 1 IIAF CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccccc1 587771444 STBWVJODOIFUFP-XUSGNXJCSA-N 444.304 4.182 0 1 IIAF COC(=O)/C=C/[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806716 ILPGOPOIZWANNX-UNXNPJACSA-N 434.305 4.104 0 1 IIAF COC(=O)[C@]1(/C=C/c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587812543 ZYHFPBRXOPOERR-UNXNPJACSA-N 434.305 4.213 0 1 IIAF C[C@]1(c2ccc(O)cc2Br)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962633203 HIEWXNRQFKTEOE-YADHBBJMSA-N 441.325 4.065 0 1 IIAF NC(=O)COc1ccc(Br)cc1[C@@H]1NCCc2cccc(-c3ccccc3)c21 962659748 ADWIJRNWVCOTGJ-QHCPKHFHSA-N 437.337 4.215 0 1 IIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](COC=C(F)F)(c2ccccc2)N1 962693460 AKMREPQQMQCRNT-VQIMIIECSA-N 431.332 4.442 0 1 IIAF CC[C@@]1(c2cn[nH]c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018580 XBNMQXKARZSWJL-GBXCKJPGSA-N 448.910 4.350 0 1 IIAF CC(C)CCC[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356307158 ZLSJZDZXEWFTJS-KXKVRFBJSA-N 436.677 4.383 0 1 IIAF CC(C)=CCCC(C)=CCCC(C)=CCO[C@@H]1OC[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O 2356605861 UGQQSVKXYJBPSA-KVZCNWPJSA-N 436.589 4.378 0 1 IIAF CCCOc1ccc(F)cc1-c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)[nH]n1 61895642 QLDSQHCKKIFREY-UHFFFAOYSA-N 429.448 4.283 0 3 IIAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 3960039 GJFLZGCDXSDABO-FFIOMTCJSA-N 443.587 4.477 0 1 IIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 4050375 MZBBJTOJNWPHJV-AZGAKELHSA-N 441.531 4.060 0 1 IIAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4310449 LQJBUSORTVMUJX-HOJAQTOUSA-N 437.943 4.278 0 1 IIAF COc1cc2c(cc1OC)[C@@H](C(=O)NCCC1=CCCCC1)[C@@H](c1cccnc1)N(C)C2=O 4733087 ILVCRNFJWDIUIB-DNQXCXABSA-N 449.551 4.016 0 1 IIAF COC[C@@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)C(=O)OC 13479534 RDVZJTXYDWESCR-INIZCTEOSA-N 440.414 4.301 0 1 IIAF CCOC(=O)c1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1C 14954043 GPXPDUOFHSGRBJ-UHFFFAOYSA-N 426.480 4.356 0 1 IIAF CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)Nc2cccc(F)c2)c1=O 25208546 NUGIZMMLDZLZMA-CVEARBPZSA-N 440.519 4.013 0 1 IIAF biogenic CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CC[C@H](O)C[C@@H](O)CC(=O)O 26176757 JUXSZAJWYBJDNS-LEWJYISDSA-N 440.515 4.321 0 1 IIAF COc1cc(CCc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)cc(OC)c1OC 28701728 NGLJGFAMAMPGEB-UHFFFAOYSA-N 432.524 4.181 0 1 IIAF in-vivo Cc1cccc(C(=O)Nc2ccnc(N3CCC(N(C)Cc4cccc(O)c4)CC3)c2)c1 45190218 PECONGKJKFKUKM-UHFFFAOYSA-N 430.552 4.449 0 1 IIAF Nc1ccc(-c2c[nH]c3ccc(-c4cncc(OC[C@@H](N)c5ccccc5)n4)cc23)c(F)n1 73129823 YGMPEFYYVAJTDF-HXUWFJFHSA-N 440.482 4.487 0 1 IIAF Cc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 100086619 GUWXVGLQKGLZKZ-AHKRDWFPSA-N 430.573 4.294 0 1 IIAF COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2 100563296 XWDUZDPXUIZELS-SUXCYGLUSA-N 425.356 4.323 0 1 IIAF Cc1cc(CNc2nc(OC[C@H]3C[C@@H]3c3ccc4ncccc4n3)nc(Cl)c2C)n(C)n1 114805789 HVNZVIXEOLYJRG-WBVHZDCISA-N 449.946 4.218 0 1 IIAF CC(=O)Nc1ccc(C(=O)Nc2sc(Nc3ccc4ccccc4c3)nc2C(N)=O)cc1 142619429 MEYASCISSHWIMK-UHFFFAOYSA-N 445.504 4.350 0 1 IIAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccccc1F 147412663 DWHCERFYSXMJLW-WIOPSUGQSA-N 434.559 4.370 0 1 IIAF CCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc1 166684562 UUCBHCRSBGEUOI-UHFFFAOYSA-N 436.537 4.383 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@H]4CC4(F)F)c3F)C2)cc1 169709837 FVJOQOUEZLYRBZ-POZUXBRTSA-N 449.473 4.110 0 1 IIAF COc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl 200515465 MOCLUEIBJVFEID-UHFFFAOYSA-N 435.311 4.093 0 1 IIAF CNCCCn1c(C(C)(C)C)cc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)c1C 220800066 JHKNPTIYYLRHEF-UHFFFAOYSA-N 445.551 4.201 0 1 IIAF C[C@H]1CN[C@@H]2C[C@@H]3[C@@H](C[C@]4(C)[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 263637433 MRVDRIWLSFSBPX-RAXCZSJLSA-N 430.677 4.448 0 1 IIAF Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)no1 299857887 DFYXXJJSVFEUQI-DJZCKWSOSA-N 438.438 4.376 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(F)cc(Br)c4[nH]3)cc12 587037252 GRGQILNCYFECIE-QMMMGPOBSA-N 436.310 4.212 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1 587115348 KQMWYKJEHQHHMI-UHFFFAOYSA-N 448.426 4.453 0 1 IIAF CCC[C@@]1([C@H](Cc2cccc(OC)c2)C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443434 QJWFKLVXBLRCLV-IPVFLDMMSA-N 438.520 4.412 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCC(O)(c1ccc3c(c1)OCO3)CC2 587606416 CJGDYZHRVJEDFY-IKJWCUOUSA-N 446.455 4.283 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)C(F)F)cc2)N1 587721538 WLYOQRUYMUVTEK-YPMLDQLKSA-N 448.304 4.382 0 1 IIAF CCOc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587802741 UNCJTHOTJJRODZ-WLRWDXFRSA-N 438.293 4.074 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCN1C[C@H](C)O[C@H](C)C1 587859487 JOPRQLSFJLUTCR-OKILXGFUSA-N 426.344 4.395 0 1 IIAF Cc1ccccc1-c1cc(O)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1O 587935312 DKLMCGQNTVMHPO-UHFFFAOYSA-N 442.357 4.378 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1cc2ccc(C)cc2nc1N1CCOCC1 963607049 ITIMCNWOKHUALR-NSYGIPOTSA-N 433.552 4.021 0 1 IIAF O=C(NC1CCS(=O)CC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772581378 PMZDVIISADRVKS-UHFFFAOYSA-N 449.454 4.082 0 1 IIAF CCN1C(=O)[C@@H](C)N(C2CCCC2)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21 1857630060 HYTGEBHKZMGIKS-QGZVFWFLSA-N 427.570 4.300 0 1 IIAF C[C@H]1CN[C@@H]2C[C@@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 2356534562 MRVDRIWLSFSBPX-WAODIVJSSA-N 430.677 4.448 0 1 IIAF C[C@@H]1O[C@H](OCCCCCCCCC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356596429 LAOIIVMDNNIKFB-WPIDTTEISA-N 447.528 4.021 0 1 IIAF COc1cc(CCCN2CCNC[C@H]2Cc2cccc3ccccc23)cc(OC)c1OC 61948904 QGUUMPOMERPFCX-HSZRJFAPSA-N 434.580 4.315 0 3 IIAF COc1ccc2nc3n(c(=O)c2c1)-c1cc(Cl)ccc1C(=O)N[C@H]3Cc1ccccc1 61949305 ZLDUIEKNJQMNPL-FQEVSTJZSA-N 431.879 4.075 0 3 IIAF C[C@@H]1OCN(C)[C@H]2C[C@H]3c4[nH]c5cccc(-c6ccc7c(c6)OCO7)c5c4CCN3C[C@@H]12 203467362 SOTHDAUPTIUNLL-KXYFNNKZSA-N 431.536 4.159 0 3 IIAF O=C(NCc1cccc(Cl)c1)c1csc(N2CCN(CCc3ccccc3)C2=O)n1 205231081 XIRZRYOJEUMAFJ-UHFFFAOYSA-N 440.956 4.211 0 3 IIAF COCCCN[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 2489384 BGBWFRQRQSWEIU-HSZRJFAPSA-N 437.584 4.351 0 1 IIAF CCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4055255 USWDRRGAIYOQFL-QUCCMNQESA-N 446.931 4.374 0 1 IIAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N([C@@H](C)CC)CC(=O)N21 15954162 BNTTYFAVKISXRJ-XUMWYHAOSA-N 431.536 4.050 0 1 IIAF biogenic COc1cc(Nc2ncccc2-c2n[nH]c(Nc3ccc(N(C)C)cc3)n2)cc(OC)c1 28529895 LDFIGCMSRACCEP-UHFFFAOYSA-N 431.500 4.437 0 1 IIAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)C[C@H](O)C(=O)O)[C@@H]2[C@@H]1O 49670156 RXNAUBFWQLZYPM-RCYOWCBISA-N 436.633 4.085 0 1 IIAF Cc1ncoc1C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72184841 HFVFRWSFYVPKGR-FQEVSTJZSA-N 444.457 4.381 0 1 IIAF CC1(C)C[C@H](O)C[C@](C)(CNc2cncc(Oc3cccc(N4CCOCC4)c3)n2)C1 82068792 NLBPZMJIUOVRKG-CYFREDJKSA-N 426.561 4.095 0 1 IIAF CC(C)[C@H]1Cn2c(c(NCc3ccoc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206292 XLCRNATVYZLWFW-QGZVFWFLSA-N 449.338 4.020 0 1 IIAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1Cl 88260922 ZVYNWTCATPYTNQ-ISKFKSNPSA-N 447.044 4.202 0 1 IIAF COc1ccccc1N1CCN(CCCNC(=O)CC23C[C@H]4C[C@@H](C2)C[C@](C)(C4)C3)CC1 100840397 JOZXQHYKKHQVEP-GEDOEAAKSA-N 439.644 4.320 0 1 IIAF CC(C)C[C@H]1C(=O)N[C@@H](c2ccsc2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1 103266300 WKVKWHLLWBNRDB-MOPGFXCFSA-N 427.501 4.270 0 1 IIAF COc1cc(N2C(=O)C[C@@H](C3c4ccccc4-c4ccccc43)C2=O)cc(OC)c1OC 103278095 ANEGBCQPVFHPIJ-FQEVSTJZSA-N 429.472 4.404 0 1 IIAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)N3CCC)nn2-c2ccccc2)c1 169707211 GGNBEOULBQVDFZ-QFIPXVFZSA-N 431.540 4.234 0 1 IIAF C/C=C(\C)C(=O)O[C@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)C=C(C)C 210836550 MUBXKIDUHCCWJE-OTRDLXLWSA-N 426.465 4.393 0 1 IIAF O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OC[C@@H]2CN(CC(F)F)CCN12 218016194 LWAKEUDCOBUSSR-INIZCTEOSA-N 426.385 4.156 0 1 IIAF CCS(=O)(=O)N1CCC(c2cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c2)CC1 221886358 DAJSZNXVXQBLHP-UHFFFAOYSA-N 447.988 4.160 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3nc(Cl)c[nH]c-3n2)c1C=O 586967574 BCMNDIMESQIUOW-UHFFFAOYSA-N 433.324 4.269 0 1 IIAF COc1cc(Br)c([C@H](N)c2nc3cccc(C(F)(F)F)c3[nH]2)cc1OC 586975216 JVZDQRZXEDIPOS-AWEZNQCLSA-N 430.224 4.410 0 1 IIAF N[C@H](Cc1cccc(Br)c1)c1nc2ccc(I)cc2[nH]1 586983769 IUYVSJVNSPUVQY-GFCCVEGCSA-N 442.098 4.173 0 1 IIAF O=C(O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587008843 ZAPMZOASVZRKJH-UHFFFAOYSA-N 440.253 4.460 0 1 IIAF Cn1cc(I)c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)n1 587104763 VSWMUEOJHNSIKN-UHFFFAOYSA-N 437.240 4.451 0 1 IIAF CCn1cc([C@]2(/C=C\N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1 587342559 OFFGAUDCVNWYMF-HIYCYYHXSA-N 435.499 4.386 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccnc1N1CCN(Cc3ccccc3)CC1)O2 587399645 LWZLPDYQUPSRCV-XMMPIXPASA-N 428.536 4.001 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CS(C)(=O)=O)(c1cccc(C(F)(F)F)c1)CC2=O 587463891 DCGPOBJRAVGIPZ-HXUWFJFHSA-N 442.455 4.269 0 1 IIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587516423 SMDDOFHBOIYBAY-QFIPXVFZSA-N 432.476 4.229 0 1 IIAF Cn1nccc1C(=O)Oc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587579616 FBFNGEQVBDKHDL-URXFXBBRSA-N 442.427 4.048 0 1 IIAF CC(C)(C)OC(=O)N1CCC([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587583218 QZTPTLXFYODAAB-KNQAVFIVSA-N 425.481 4.370 0 1 IIAF CC(=O)N1CC[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(F)cc2C1 587726907 ABRHIKJRBFDAEM-QKVFXAPYSA-N 435.312 4.257 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCOc2ccccc2C(N)=O)N1 587751224 WYLNVWGJNODFKD-LRTDBIEQSA-N 435.337 4.296 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2cccnc2)(c2cccnc2)N1 587773857 KLXXOEMSTNROKU-JLCFBVMHSA-N 440.316 4.429 0 1 IIAF Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587844129 MHXUZRIKFGSRAA-XCLFUZPHSA-N 438.362 4.242 0 1 IIAF CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1 653799604 PHWAYSNJBMZAQY-UHFFFAOYSA-N 434.577 4.113 0 1 IIAF Fc1ccc(Nc2ncnc3cc(OC4CCOCC4)c4c(c23)OCCO4)cc1Cl 653861774 JHORFMWVOBDQIU-UHFFFAOYSA-N 431.851 4.495 0 1 IIAF CC(=O)c1ccc2c(c1)[C@@](C)(c1nc(C)sc1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628881 QPOSNRYTUXPHDT-MBSDFSHPSA-N 444.553 4.472 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCN([C@@H](C)c3ccccc3)[C@H](C(=O)O)C1)N(C)[C@@H](C)C2 962635815 UUAJVBLFQAGFNP-NSHLNIKCSA-N 438.568 4.086 0 1 IIAF CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(OC)cc1 1772570023 FUXTXYUSLGHRNR-UHFFFAOYSA-N 437.492 4.202 0 1 IIAF CN1CCC(c2cc3oc(=O)n(C(=O)NCCCCc4ccccc4)c3cc2F)CC1 1857560957 JIHMPHQOIWIVQT-UHFFFAOYSA-N 425.504 4.123 0 1 IIAF CC[C@@H](C)NCCC(=O)N(C)c1sc2c(c1-c1nc3ccccc3s1)CCNC2 1857587206 GNDADFXALLIDKY-CQSZACIVSA-N 428.627 4.412 0 1 IIAF COc1cc2c(cc1OC)CN(C1CCC3(CC1)O[C@@H](CCO)Cc1ccccc13)CC2 1857644268 LETPUYKGMCRTEV-CPXZFZLSSA-N 437.580 4.224 0 1 IIAF Cc1c[nH]c(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3ccc(Cl)cn23)n1 12302621 YJCYJXXFSULQCF-UHFFFAOYSA-N 428.968 4.058 0 3 IIAF CCCCC(=O)N(C)c1c(CC)nc2c(OCc3ccc(S(C)(=O)=O)cc3)cccn12 61927166 PBDDBISSFVZFCO-UHFFFAOYSA-N 443.569 4.032 0 3 IIAF CCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 4049867 VDAAOTZWJVCMTO-QUCCMNQESA-N 431.330 4.466 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4204865 NXMKYMDDLSWRGD-XKCSPQBFSA-N 436.533 4.088 0 1 IIAF O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)CC(=O)Nc1ccccc1 13125696 KWZMHIXFCWOQIG-UHFFFAOYSA-N 444.516 4.330 0 1 IIAF CC1(C)C[C@@H](NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c2cc(Cl)ccc2O1 13608402 CRHUPJNQBYHYNG-OAHLLOKOSA-N 429.325 4.284 0 1 IIAF CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F 26186728 UDCHGILOZYGNHW-AHWVRZQESA-N 446.574 4.226 0 1 IIAF COc1cc2c(cc1OC)C(C)(C)CO[C@H]2CCN1CCN(c2ccc(F)cc2)CC1 27895550 YYWXYJYKZSQSNO-QFIPXVFZSA-N 428.548 4.404 0 1 IIAF CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 28521250 YAIPVGIZVNJFSG-ORZNUPDKSA-N 428.532 4.129 0 1 IIAF CC1(C)OC[C@@H](CO[C@@H]2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)O1 33825678 VBZYZPGFGASZPJ-XCLFUZPHSA-N 435.307 4.277 0 1 IIAF Cc1cccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)c1 38147531 UYYIDOZWUDXOBN-CLCZQPDDSA-N 436.571 4.260 0 1 IIAF CC(=O)NCCn1c(C(C)C)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189365 NVDXKXFVUPFIDT-UHFFFAOYSA-N 435.359 4.047 0 1 IIAF Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OCC2CC2)n(-c2ccccc2F)n1 95555245 HEVPKOFLFHIHOI-IBGZPJMESA-N 437.471 4.054 0 1 IIAF CNC(=O)c1ccc(CC[C@]2(O)CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1 95563913 YNCMVQQKWQNOFI-SVBPBHIXSA-N 445.538 4.475 0 1 IIAF OC[C@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(Cc3ccncc3)CCCCN12 95875247 ZZTBDMISBSTVSE-QKDODKLFSA-N 431.555 4.312 0 1 IIAF CC(C)c1ccc(CCCCc2ccc(CC[C@](N)(CO)COP(=O)(O)O)cc2)cc1 103301191 SHPMKHOODRFJAB-DEOSSOPVSA-N 449.528 4.107 0 1 IIAF CCOC(=O)[C@H](Sc1nnc(CN2c3ccccc3Sc3ccccc32)o1)C(C)=O 108803875 OTSJCWQPNMQYGH-LJQANCHMSA-N 441.534 4.485 0 1 IIAF Cc1ccc(NC(=O)N2CC[C@H](O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144685236 BUSXOZOSXGTNSE-NRFANRHFSA-N 430.508 4.157 0 1 IIAF Cc1nc([C@](C)(CC(C)(C)C)NC(=O)c2cc(OCC(F)(F)F)c(Cl)cn2)no1 149225033 ZJEDMUQOLRYVBT-KRWDZBQOSA-N 434.846 4.449 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4occc4cn3)c2)c2cncnc21 169707975 XJYHERDUKRYKLY-UHFFFAOYSA-N 426.436 4.032 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299879171 KIASOBAULKWKJP-ZQBYOIRZSA-N 438.330 4.291 0 1 IIAF CCOc1cc(/C=C/c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc(Br)c1OC 586977297 FAEFEYVLMUKINM-SNAWJCMRSA-N 444.285 4.234 0 1 IIAF O=C(O)c1cc(F)cc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc12 587006447 NUHSHUDDRVPVMO-UHFFFAOYSA-N 442.244 4.040 0 1 IIAF O=C(Nc1ccc(F)cc1)N1CCC[C@@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587167453 NLGHYKVSXQTYFV-QGZVFWFLSA-N 447.474 4.130 0 1 IIAF COc1cc(OC)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)nc2c1 587238874 HALVWJIFWLMRBJ-CGROQTEOSA-N 431.533 4.135 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1cc(/C=C\C(=O)O)n(C)c1)[C@@H](C2)C3=O 587432632 XRXKPCCXSPSTKZ-VDZQAQBDSA-N 429.472 4.131 0 1 IIAF COc1ccc2c(c1)O[C@@H](c1ccccc1)C(=O)[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587455304 LWONBOMXQFYKAB-YZXAJQSBSA-N 428.440 4.050 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(CC(=O)Nc1ccc(C(=O)OCC)cc1)CC2=O 587471407 RXOXFYONXSZDEL-DEOSSOPVSA-N 425.481 4.274 0 1 IIAF O=C(O)C1=COc2ccc(Cl)cc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587552121 NQKZZYMQLAVMRI-AUSIDOKSSA-N 436.803 4.264 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(I)c[nH]1 587570265 NYVCCRUZEVXRBW-CRAIPNDOSA-N 433.201 4.028 0 1 IIAF CCOC(=O)C[C@@]1(c2sc(C)nc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615473 XCLJJRHZXSNTEP-WMZHIEFXSA-N 439.489 4.276 0 1 IIAF COc1ccc([C@]2(C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl 587691481 BNXCGKZQRRBJQI-YYSFKGJASA-N 428.685 4.113 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CCCN2C(=O)c3ccccc3C2=O)N1 587759574 GNUWLYKACWZVSM-SJKOYZFVSA-N 431.305 4.240 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)([C@@H]2C(=O)[C@@]3(C)CC[C@H]2C3(C)C)N1 587828786 PQVOIAFZDMAWJU-METMYDIFSA-N 438.337 4.044 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(CN3CCSCC3)o2)N1 587855481 JEOFAXFGRNSNJQ-HXPMCKFVSA-N 425.367 4.354 0 1 IIAF COc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1I 587873240 DTEWCCIAAYKIFD-UHFFFAOYSA-N 436.180 4.097 0 1 IIAF C[C@H]1CCc2cc(C(=O)N3Cc4ccccc4C3)ccc2N1C(=O)c1ccc(O)cc1O 653614481 BCJWSMLGFKGOGY-INIZCTEOSA-N 428.488 4.235 0 1 IIAF COCC[C@@]1(C2CCOCC2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961781404 KAWGEMVZGZTQGW-RUZDIDTESA-N 430.589 4.496 0 1 IIAF Cn1cccc1CN1CCc2sccc2[C@H]1c1ccccc1OCC(=O)NCC1CC1 962402011 YLHLYGHEOPUIOE-RUZDIDTESA-N 435.593 4.139 0 1 IIAF Cc1ccc(C)c([C@]2([C@H]3CCCC[C@H]3C(=O)O)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962897727 NFWYDROOLQMKDN-IHPZRLCESA-N 425.500 4.176 0 1 IIAF O=C(O)C1=C[C@]2(c3cc(Br)ccc3O1)c1c(F)cccc1C[C@H]1CCCN12 963102008 JWFQSHKXKVLCIH-SZNDQCEHSA-N 430.273 4.213 0 1 IIAF C[C@]1(c2ccc(I)c(C(F)(F)F)c2)NCCc2ccc(O)cc21 963329661 QIHCZISVHLBYNS-MRXNPFEDSA-N 433.211 4.425 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2[C@@H]1[C@@H](NC(=O)OCc2ccccc2)[C@H]2C=C[C@H]1C2 963605553 GERXTKFXYDAFBC-GHHANZRTSA-N 448.563 4.396 0 1 IIAF COc1ccc(-c2ccc3[nH]cc(-c4nnc(C)o4)c(=NCCCn4ccnc4)c3c2)cc1 1857577799 OJXMYDWMKQOWKW-UHFFFAOYSA-N 440.507 4.389 0 1 IIAF CC1=C[C@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356583132 KOVYQTFZWAPYAX-HBMCJLEFSA-N 433.556 4.297 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C[C@@H]2CC[C@H](OC(=O)C(C)C)[C@H](C(=O)O)[C@@]21C 2356590169 FQWWVFXVGRJJTK-HMAAYICWSA-N 432.513 4.380 0 1 IIAF Cn1nc(C2CC2)cc1NC(=O)[C@@]1(C)CCN1C(=O)c1ccccc1CCc1ccccc1 61925735 BEBMQJQLPOUEAX-HHHXNRCGSA-N 442.563 4.326 0 3 IIAF CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1 13740738 HLRBNCZMXWRQDR-UHFFFAOYSA-N 426.735 4.411 0 1 IIAF CN(Cc1ccccc1)[C@@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F 26186723 UDCHGILOZYGNHW-AZGAKELHSA-N 446.574 4.226 0 1 IIAF CCN(C)CCN1C(=O)[C@@H](OC)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27733898 OSBBUKIFSYWUNJ-LEWJYISDSA-N 434.989 4.495 0 1 IIAF CS(=O)(=O)Nc1ccc2c(c1)CNc1c(Nc3ccc(F)c(Cl)c3)ncnc1O2 28571128 ZRJCHXNMSSVIBI-UHFFFAOYSA-N 435.868 4.102 0 1 IIAF COc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)c2ccnc3ccccc23)cc1 29403899 MJTIRNZLKYGHIH-UHFFFAOYSA-N 434.473 4.263 0 1 IIAF CCOc1ccc2[nH]c(-c3cccc(OC)c3)c(C3=C(Br)C(=O)NC3=O)c2c1 40403585 OWSPZJQCZMFZDM-UHFFFAOYSA-N 441.281 4.005 0 1 IIAF CC(C)(C)OC(=O)NCc1noc(-c2nn(CCOc3ccccc3)c3ccccc23)n1 40876226 CFOOMLACDVPTGP-UHFFFAOYSA-N 435.484 4.190 0 1 IIAF CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3Br)N2C1=S 49110401 BZVLQCLFUMCCOJ-MJGOQNOKSA-N 440.366 4.394 0 1 IIAF CN1C(=N)NC2(C1=O)c1cc(-c3cccnc3)ccc1Oc1ccc(-c3cccnc3)cc12 72317564 BXMSMHWFQQRFMZ-UHFFFAOYSA-N 433.471 4.156 0 1 IIAF CSCC[C@@H](Nc1nc(-c2cc3ccccc3o2)cs1)C(=O)NC[C@H]1CCCO1 82195132 ZWWNAZAOLASZCH-HZPDHXFCSA-N 431.583 4.385 0 1 IIAF COC(=O)c1ccc(F)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1 84732168 ZRMBLVBRQMUGLR-UHFFFAOYSA-N 426.350 4.358 0 1 IIAF Cc1cccc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@H]32)c1 95600857 IAHOTLKAHQEIHC-GPUOULLFSA-N 438.593 4.491 0 1 IIAF O=C(Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1)c1cccc(F)c1 95602536 YFIFSHPCXQZADK-UHFFFAOYSA-N 431.427 4.262 0 1 IIAF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 137726072 GBASRNPKZKITEM-BDOTZCGESA-N 434.661 4.301 0 1 IIAF Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(C5CCNCC5)n4)cc32)c(C)c1C(=O)O 221763742 VPEXZPGBZWXTDW-YVLHZVERSA-N 448.548 4.413 0 1 IIAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2ccc(I)cc2[nH]1 586918732 ZYFOBEPDAZECPB-IFXJQAMLSA-N 432.261 4.384 0 1 IIAF O=S(=O)(Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1)C1CCCC1 586924291 OKXRKDONNHDHQM-UHFFFAOYSA-N 427.242 4.081 0 1 IIAF CCOC(=O)Cc1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1 586966139 HBLFYXVRJPUFDB-UHFFFAOYSA-N 447.564 4.478 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(C(=N)N)cc3[nH]2)c1C=O 586967951 KGXSZTKBEXTICC-UHFFFAOYSA-N 438.944 4.158 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1OC 586977166 YPOSTYCFKBQNQK-LLVKDONJSA-N 432.105 4.093 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4cc([C@H](N)N=O)ccc4[nH]3)cc2cc1Br 586998824 PFYAVLJSPNGMQL-QGZVFWFLSA-N 443.257 4.221 0 1 IIAF O=C(CCc1nc2c(Br)cnc(Br)c2[nH]1)Nc1cccc(F)c1 587161822 GANLGTUNZJIAQY-UHFFFAOYSA-N 442.086 4.193 0 1 IIAF COc1cc2c3c(c1)O[C@](C)([C@H](C)Oc1ccc4c5c(c(=O)oc4c1)CCC5)[C@@H](C2)C3=O 587450038 CPFZVYIWCFNOBO-VLXUNYGLSA-N 432.472 4.264 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CC[C@H]2F)N1 587740523 XSLKQPNGMGEPCU-LCCAYYTGSA-N 431.321 4.297 0 1 IIAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587768631 LLHJLSQFNVTMKQ-GTJPDFRWSA-N 431.305 4.174 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587793994 FXTOSHWMTBVMLW-PEBXRYMYSA-N 448.332 4.197 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CNC(=O)OCc1ccccc1 587862220 ICOZUOZKXUKCSX-UHFFFAOYSA-N 433.386 4.144 0 1 IIAF C[C@@H](Cc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1)n1ccc(C(F)(F)F)n1 587923570 XIRMYAXGFAZOIL-LBPRGKRZSA-N 444.504 4.225 0 1 IIAF CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)c(Cl)c3)cc2)CC1 653701028 FHQNFMXCPJYSPV-UHFFFAOYSA-N 441.063 4.282 0 1 IIAF COc1cccc2cc3c(nc12)[C@]1(CCc2c(C(=O)O)cc(Br)cc21)NCC3 963056945 NRNBZTSTXIQJIM-JOCHJYFZSA-N 439.309 4.040 0 1 IIAF c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCOCC1)[C@H]1CCCc3cccnc31)C2 1772579406 RKAMQPGAELEERO-SXOMAYOGSA-N 448.655 4.024 0 1 IIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc(Cl)cn3)c2)CC1 1772586925 QJHYSOMCENSKJQ-UHFFFAOYSA-N 428.964 4.114 0 1 IIAF CCn1c(=O)cc(C2CCN(C(C)=O)CC2)c2cc(C(=O)N(C)c3ccc(C)cc3)ccc21 1857543231 KXTSGBYCSJLETH-UHFFFAOYSA-N 445.563 4.332 0 1 IIAF CN1[C@H](C(=O)NCCc2cccs2)C[C@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]21 36378268 CHZDQYRXBDDRHJ-FJNPEDAXSA-N 435.380 4.139 0 3 IIAF CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 773924 HZNLYVAYNAYKLE-RTWAWAEBSA-N 436.508 4.449 0 1 IIAF CC(=O)c1ccc(NC(=O)CN2CCC(N3C(=O)OCc4cc(Cl)ccc43)CC2)cc1 13612775 QTWMMWGUKVUADV-UHFFFAOYSA-N 441.915 4.102 0 1 IIAF C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@]4(O)[C@@H](C[C@@H]5[C@H]4CC(=O)[C@H]4CC(=O)CC[C@@]45C)[C@@H]3CN2C1 17654704 QIIPLDGFOSWORQ-ZLGNLIDFSA-N 427.629 4.095 0 1 IIAF in-vitro O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(F)cc1 26653122 WWHJWJMJDIBWKS-VHEBQXMUSA-N 431.305 4.332 0 1 IIAF CC(C)(C)NC(=O)O[C@H](CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1 27884368 SSRDZEGALCDRTC-JOCHJYFZSA-N 441.547 4.114 0 1 IIAF CC(C)(C)c1ccc(NC(=O)N2CC=C(c3ncc([C@H](O)CO)cc3Cl)CC2)cc1 43200364 HBPAJYCKDZYFAM-HXUWFJFHSA-N 429.948 4.379 0 1 IIAF O=S(=O)(Nc1cc(Cl)cnc1Oc1cccnn1)c1ccc(Cl)c(Cl)c1 53294106 YGRSQZLQJVIMGG-UHFFFAOYSA-N 431.688 4.425 0 1 IIAF COc1cc(F)ccc1[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 58534556 WIXOLNPEGQOILP-FQEVSTJZSA-N 440.968 4.383 0 1 IIAF CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1cccs1)C(c1ccccc1)=NN2c1ccccc1 64516436 WAPKWLZZIHMBFE-LJQANCHMSA-N 432.501 4.331 0 1 IIAF COc1ccccc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1 64528337 CHVMYTWNHJQLKQ-UHFFFAOYSA-N 427.504 4.477 0 1 IIAF C[C@@H]1CC[C@H](N2CC[C@@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1 73239917 MYPHZBOANNRFAS-FHLBMDLUSA-N 432.543 4.051 0 1 IIAF CCCCOCCCNC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081316 GCRWJUPHPOAKCD-GOSISDBHSA-N 444.601 4.062 0 1 IIAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCc1ccccc1N 82082012 GPKJVKYAFWFYBD-IBGZPJMESA-N 442.972 4.117 0 1 IIAF CC(C)CNc1ncnc2c1nc(-c1ccccc1)n2CCCCOC(=O)C(F)(F)F 82177783 WKDMFHITOVYUJK-UHFFFAOYSA-N 435.450 4.447 0 1 IIAF COC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C/C=C\I 95613408 NHXMCNVSIJECMD-BULBHVKESA-N 445.728 4.398 0 1 IIAF COC[C@]1(c2ccccc2)CCN([C@@H](C)c2ccc(-c3ccc(=O)n(C)c3)cc2)C(=O)O1 96178540 IUVZNWZLVHMDDR-SIBVEZHUSA-N 432.520 4.498 0 1 IIAF CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1F 105179908 AMPJHMWMJHDXTG-UHFFFAOYSA-N 434.515 4.170 0 1 IIAF C#CCCOC(=O)N1CCc2c(F)ccc(-c3cc(CC(=O)O)ccc3OCC)c2C1 144192845 ZQEWOARSRXDLLM-UHFFFAOYSA-N 425.456 4.037 0 1 IIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C[C@@H](C)C1CC1)CC2 144284048 NOJBNFBDGMTBQU-OAHLLOKOSA-N 425.500 4.449 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(OCC(F)(F)F)cc3F)C2)cc1 169709217 KKGVZEUCRZQBBS-SUMWQHHRSA-N 441.425 4.017 0 1 IIAF Cc1cc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)sn1 299825162 WYWQLXYMUALQLT-UHFFFAOYSA-N 449.580 4.098 0 1 IIAF CN1CCN(c2nc3ccc(NS(=O)(=O)c4cccc5ccccc45)cc3s2)CC1 299855869 GXJCMRGSFNAJDF-UHFFFAOYSA-N 438.578 4.002 0 1 IIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)NC[C@@H](O)CC 299875264 CSCUSVCBGGZHIU-ZOCIIQOWSA-N 443.357 4.489 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2c1 586911723 LVACJHOOQWOBRN-UHFFFAOYSA-N 449.488 4.011 0 1 IIAF CN(C)C(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587028495 YPAVCUPUSMAFNH-CZAAIQMYSA-N 436.581 4.401 0 1 IIAF Clc1ccc(-c2ccc(-c3nc4ncc(I)cc4[nH]3)cc2)nn1 587085459 UJCDEBABGPYMFJ-UHFFFAOYSA-N 433.640 4.340 0 1 IIAF CN(C)C(=O)c1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1 587154476 PTQRMISMAYVWKN-UHFFFAOYSA-N 432.455 4.088 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(=O)n(Cc4cccc(C(F)(F)F)c4)c1)[C@@H](C2)C3=O 587419589 CZMLONMHMLXZPS-MBSDFSHPSA-N 441.405 4.413 0 1 IIAF COc1c2c(c([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c3c1OCO3)CCN(C)C2 587513087 HJQNBNNGKLIHQR-SANMLTNESA-N 435.520 4.171 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O 587560236 DNKHIRNHDZDIBL-YHVVQOCTSA-N 435.524 4.319 0 1 IIAF O=C(CCc1nc2ccccc2[nH]1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658246 MUFVZUHAPKEIHS-UHFFFAOYSA-N 430.414 4.491 0 1 IIAF COc1ccc(NC(=S)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1OC 587660901 JLPKXQONENHGFK-UHFFFAOYSA-N 435.480 4.465 0 1 IIAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cccc(F)c21 587737146 CUPCLLNWVSEFPR-WIUDPPPLSA-N 449.295 4.314 0 1 IIAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cccc(F)c21 587737150 CUPCLLNWVSEFPR-WSVYEEACSA-N 449.295 4.314 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(C2CCCCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587796495 KRPHPJHKQIVBBE-ASSNKEHSSA-N 440.353 4.420 0 1 IIAF COc1ccc([C@]2(C[C@H](C)C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587812280 ZFTFUBHWIRVTJS-BYVOGVQKSA-N 436.321 4.485 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](C)CN1C[C@H](C)O[C@H](C)C1 587867216 XYBXRBCQLWYLTF-HRCADAONSA-N 439.478 4.353 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nc(-c2ccc(Cl)cc2)no1 587868048 IVZMEWUMXIDGEP-UHFFFAOYSA-N 449.776 4.364 0 1 IIAF Cn1cc([C@]2(c3ccccc3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cn1 962959830 QWUBCYJCFWEURZ-QHCPKHFHSA-N 427.470 4.382 0 1 IIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(N1)[C@H]1C[C@H]3C[C@@H]2C[C@@](C(=O)O)(C3)C1 963169130 HCNJVTQCOZRLBR-GWUBHHRRSA-N 443.849 4.064 0 1 IIAF COc1cccc2c1N(C)C=C[C@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173549 LTDLHOOCUQDMMB-JXFKEZNVSA-N 438.833 4.173 0 1 IIAF Cc1cc2c(cc1O)[C@H](c1csc(-c3ccccc3Br)n1)N[C@H](C(=O)O)C2 963524232 KIDRKDWZDMXZRH-MAUKXSAKSA-N 445.338 4.275 0 1 IIAF CCOC(=O)[C@H](C)N[P@@](=O)(CN1CCOCC1)Oc1c(C(C)C)cccc1C(C)C 1772598864 JXVFRFPMRMGECM-YVGXBJCXSA-N 440.521 4.336 0 1 IIAF COc1ccccc1[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccc(-c2c(C)noc2C)cc1 1857629598 KPRSLSKWHAJENP-PGRDOPGGSA-N 438.505 4.308 0 1 IIAF N=c1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(Cl)cc3)CC2)[nH][nH]1 1911583137 VPHWJWWRIXCKKS-UHFFFAOYSA-N 445.398 4.238 0 1 IIAF O[C@@H]1c2cc(OC3CCCC3)ccc2OC[C@@H]1[C@H]1COc2ccc3c(c2[C@H]1O)CCCO3 2356772881 LKAUYKAFNFCBNT-JHESGUABSA-N 438.520 4.117 0 1 IIAF OCCCn1c([C@H](CO)Nc2nc(-c3ccc(Cl)cc3)cs2)nc2ccccc21 12507287 ASJFKWLHPYXKKU-KRWDZBQOSA-N 428.945 4.341 0 3 IIAF COc1ccc(-c2noc(C)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1OCc1ccccc1 776370 UXIHDBUHSCZYIT-PMACEKPBSA-N 436.508 4.271 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)[C@@H](C)CC)cc1 4208014 YGQQYLYVEICUHL-PYVTWUMVSA-N 444.959 4.354 0 1 IIAF COc1ccc(NC(=O)Nc2nc3nn(C(C)(C)C)cc3c3nc(-c4ccco4)nn23)cc1 13672029 KFCJVCKIWKNMNB-UHFFFAOYSA-N 446.471 4.142 0 1 IIAF CC(C)(C[C@@](O)(Cc1ccccc1O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 28524348 PZTMIXXVWUCYIR-MHZLTWQESA-N 445.515 4.343 0 1 IIAF CN(CCOc1ccc(-c2ccc3c(c2)OCCO3)cc1-c1cccs1)CC(=O)O 28958403 MYGATJNXEVNVDR-UHFFFAOYSA-N 425.506 4.249 0 1 IIAF NC[C@@H](NC(=O)c1cc(-c2cn[nH]c2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40897099 PUBMTSUNTTWJEJ-LJQANCHMSA-N 428.521 4.111 0 1 IIAF C[C@H]1CC[C@@H]2C(=O)N(CC3CCCCC3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66139060 GLIXELMHUWCKJA-ZIPUMODLSA-N 449.433 4.374 0 1 IIAF C[C@@]1([C@@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(Cl)cc2)C1=O 72142653 FINSMSBVNUTYKR-YOEHRIQHSA-N 426.719 4.243 0 1 IIAF CN(C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1)C1CCCCC1 82142427 BILXJCIENPKRAK-UHFFFAOYSA-N 434.496 4.482 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)N1[C@H]2CC[C@@H]1C[C@H](S(=O)(=O)c1ccncc1)C2 103097230 LJJUTCFKZFLGRF-VQFNDLOPSA-N 439.459 4.102 0 1 IIAF CNC(=O)c1cccc(Nc2ccnc(N3CC(Oc4ccc(Cl)cc4F)C3)c2)c1 118585184 HITSLVCGXHIZQW-UHFFFAOYSA-N 426.879 4.245 0 1 IIAF CCCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 142865545 DZHMUTRXZUQXJQ-NQIIRXRSSA-N 441.424 4.423 0 1 IIAF O=C(C[C@@H]1CCCO1)N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 165652575 ZMMPGBYLZCIUKQ-UPVQGACJSA-N 446.551 4.251 0 1 IIAF C[C@@H](NC(=O)N1CCc2cnc(Nc3ccn[nH]3)nc2C1)c1ccc(Cl)c(Cl)c1 169331033 WKCBVILIRPPILQ-LLVKDONJSA-N 432.315 4.079 0 1 IIAF O=C1Nc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2/C1=C/c1ccc[nH]1 205813822 JJXDTKCNLYIONS-BKUYFWCQSA-N 440.434 4.050 0 1 IIAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccnc(C4CC4)c3)c2cn1)c1ccccc1 261189294 YMWMWHOQHUUTJY-OAQYLSRUSA-N 428.496 4.407 0 1 IIAF CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)c2cccn2-c2ccccc2)cc1Cl 473153911 CVROYKIOIYVWGI-UHFFFAOYSA-N 444.322 4.197 0 1 IIAF Nc1ccc(-c2ccc3nc(CNC(=O)c4cccc(C(F)(F)F)c4)[nH]c3c2)cc1N 587112444 VHUKMTJBMYEHDX-UHFFFAOYSA-N 425.414 4.343 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2ccc(Br)c(F)c2[nH]1)C[C@H]1CCCO1 587197643 REEKDYRPFWLNGP-LLVKDONJSA-N 428.302 4.381 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2cc(Br)c(F)cc2[nH]1)C[C@H]1CCCO1 587197651 RGYNXJXCMJGFPX-LLVKDONJSA-N 428.302 4.381 0 1 IIAF CCOC(=O)C1CCN([C@H](C)[C@@]2(c3cccs3)CC(=O)c3cc(C)cc(N)c3O2)CC1 587415364 ZFBHKULQGNBKQU-VOIUYBSRSA-N 442.581 4.163 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1ccccc1Br 587539491 IUFXMKXIBOBVEP-UTKZUKDTSA-N 441.233 4.096 0 1 IIAF COc1ccc(-c2cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n[nH]2)cc1 587660400 CUYPWIXBAIEESR-UHFFFAOYSA-N 440.434 4.290 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ncc(Br)cc2N(C)C)N1 587678193 BVKLHOWLHSNDKK-ABKXIKBNSA-N 443.158 4.435 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(Br)cc12 587678666 COZRUDMQAIZZNC-WNWIJWBNSA-N 440.110 4.081 0 1 IIAF O=Cc1cc2sc([C@@H]3N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2s1 962631539 IJZDRRXEZOUQNI-BLLLJJGKSA-N 427.425 4.362 0 1 IIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccccc2)(c2ccncn2)N1 963176126 CGRXZPQQTPIISN-PXNSSMCTSA-N 433.817 4.040 0 1 IIAF C[C@@H]1CN(CCC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1 1772593196 QGQKKJOSTCJRNL-HXUWFJFHSA-N 433.600 4.151 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(F)cc3F)C2)n1C 1772651525 XIHOJUYAGODVFH-VGOFRKELSA-N 445.539 4.419 0 1 IIAF Cn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(OC(F)F)n1 1857540370 NZHRAHHWSLNTHE-HZPDHXFCSA-N 443.454 4.039 0 1 IIAF N=C1N[C@@]2(CO1)c1cc(-c3cccc(F)n3)ccc1Oc1cnc(-c3ccnc(F)c3)cc12 1857655122 DZCDXEUMHLFNQV-DEOSSOPVSA-N 443.413 4.388 0 1 IIAF CC(C)CC[C@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356378451 KPXZHYLGRFOLAD-JJOBTIOGSA-N 434.661 4.301 0 1 IIAF COc1ccc(SCCN2CC[C@@H](NC(=O)OCc3ccccc3)CCC2=O)cc1 36382942 OKIVTXDJWUBXTD-IBGZPJMESA-N 428.554 4.095 0 3 IIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NC[C@H](O)CC 4212301 CSCUSVCBGGZHIU-NIKGAXFTSA-N 443.357 4.489 0 1 IIAF CCNC(=O)c1ncc2c(Nc3c(C)cccc3Cl)nc3c(OC)c(OC)ccc3n12 13441524 SJUCVCQBKCJASG-UHFFFAOYSA-N 439.903 4.355 0 1 IIAF NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2ccc(Cl)cc12 26579145 IWVLDAIOQSFJJC-UHFFFAOYSA-N 443.732 4.488 0 1 IIAF CC(C)NC(=N)Nc1ccc(-c2ccc(-c3ccc(NC(=N)NC(C)C)cn3)cc2)nc1 40895611 UFSLYFKVCKTAEG-UHFFFAOYSA-N 430.560 4.500 0 1 IIAF COc1ccc(-n2c(C)nnc2-c2cnc(Oc3c(F)ccc(F)c3Cl)cn2)cn1 43073718 QLDWXKVICGHVJW-UHFFFAOYSA-N 430.802 4.160 0 1 IIAF CCCC[C@H](Nc1nc(-c2ccc(OC)c(OC)c2)cs1)C(=O)NC[C@H]1CCCO1 82194619 QSBFROHDZSDIBC-SJORKVTESA-N 433.574 4.093 0 1 IIAF O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1CCc1ccccn1 95553186 TTZMPKHSTNMDRT-NRFANRHFSA-N 439.437 4.156 0 1 IIAF COc1cc(O)c([C@@H](CC(=O)N2CCCC[C@H]2C)c2ccc3c(c2)OCO3)c(OC)c1 95580861 BPSFOTGQNRKNLZ-QAPCUYQASA-N 427.497 4.061 0 1 IIAF C[C@H]1CN[C@@H]2[C@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@]2(O)C1 119288458 ZHFCFFSSVSIEIR-DBIBXMNVSA-N 431.661 4.338 0 1 IIAF in-man CC(=O)O/C=C/C(=C/OC(C)=O)C[C@H]1OC(=O)[C@]2(CC/C=C(\C)CCC=C(C)C)O[C@H]12 140428919 JFMWOOZGJZXDMD-ANJSSDSQSA-N 432.513 4.436 0 1 IIAF CC(C)(C)OC(=O)NCc1noc(-c2c3ccccc3nn2CCc2cccs2)n1 169307325 ULUJEHMBPLDCAH-UHFFFAOYSA-N 425.514 4.415 0 1 IIAF CCOC(=O)c1c(NC(=O)[C@H]2C(C)=NC(=S)N[C@@H]2c2ccc(C)cc2)sc(C)c1C 169689858 BIDAPMPIGQDACM-ZWKOTPCHSA-N 443.594 4.495 0 1 IIAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ncco1 221054350 XVSXZCHOLSOOKA-UAGQMJEPSA-N 443.429 4.316 0 1 IIAF COC(=O)C[C@@H](c1ccc(OC)c(O[C@@H]2C[C@H]3CC[C@H]2C3)c1)N1C(=O)c2ccccc2C1=O 253694578 UMSYBIIWWSFGHU-HSSHKJKNSA-N 449.503 4.163 0 1 IIAF COc1cc([C@H]2c3c(O)cc(O)cc3[C@H]3[C@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O 257410817 DWJZQZKBYPWGQS-LZUSQQTESA-N 436.460 4.143 0 1 IIAF Cn1ccc(=Nc2ccc(Sc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21 377406480 WFBJEXPUDMZTRY-UHFFFAOYSA-N 445.588 4.353 0 1 IIAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587225762 SUFKKAGISQHJON-SNVBAGLBSA-N 442.235 4.428 0 1 IIAF O=C(c1cc(C(F)(F)F)cnc1Cl)c1c(CO)oc2cc(Br)cnc12 587277073 YNHIAAFWTSEQOR-UHFFFAOYSA-N 435.583 4.381 0 1 IIAF COc1ccc(CNC(=O)C[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587331829 CAHZYVVFSZSNMQ-AHWVRZQESA-N 449.478 4.364 0 1 IIAF CCn1cc(-c2nn(-c3ccccc3F)cc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587426806 PYKKSHOZKNTQJP-CRICUBBOSA-N 444.466 4.392 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)Nc3ccccn3)cc1)CC2=O 587470047 LFXWAWHVNKNQSN-JOCHJYFZSA-N 432.476 4.464 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(OC(F)(F)F)cc12 587557728 SOWQBHQNPPJDRT-UWJYYQICSA-N 443.333 4.100 0 1 IIAF CN(C)/C=C/[C@@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570079 HYRMYUJYPSCIQF-IJZDCLRSSA-N 431.444 4.053 0 1 IIAF C[C@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccc1 653672856 GBEPGNYMAAUMDC-YSSFQJQWSA-N 429.524 4.116 0 1 IIAF CC(=O)Nc1nc2ccc(OCC3=NN(C(C)=O)[C@H](c4ccc(Cl)cc4)O3)cc2s1 653792964 HOYARANPKDGPKM-IBGZPJMESA-N 444.900 4.178 0 1 IIAF CCN(CC)CCCNC(=O)c1c2c(nc3ccccc13)-c1cc(OC)c(OC)cc1CC2 1772607530 RZCGOILLDWAWML-UHFFFAOYSA-N 447.579 4.479 0 1 IIAF CCOC(=O)c1ccc(CSC(=S)NCc2nc(O)c3cc(C)sc3n2)cc1 1857634184 DZWVVERUGXEWHP-UHFFFAOYSA-N 433.580 4.190 0 1 IIAF COc1ccc([C@@H](C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2cc(O)no2)cc1 1857647117 MMFHAQQUKUKHTO-NRFANRHFSA-N 437.496 4.138 0 1 IIAF CC(C)CC[C@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356586234 QSUWZRXBAYTTIZ-AYEPDLRKSA-N 434.661 4.445 0 1 IIAF C[C@@H]1[C@H]2[C@@H](O)C[C@@H](C)CN2[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](NC=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12 2356711897 FFBKXNVIQQUUJG-BMKNBWHNSA-N 442.688 4.459 0 1 IIAF CC(C)c1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)NCc4cccnc4)no3)C2)cc1 205222255 CKTQHYJAMIVHDK-NRFANRHFSA-N 432.524 4.143 0 3 IIAF O=C(NCCc1ccccc1)Nc1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc2c1 3938425 MORUDEMULGREIK-NRFANRHFSA-N 448.592 4.090 0 1 IIAF O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(Br)cc1 13607630 MCMCQTRQPVYKPN-OAHLLOKOSA-N 434.359 4.026 0 1 IIAF CC[C@@H]1CN(C(=O)c2ccc(F)cc2)CC[C@@H]1CC(=O)NCc1ccc(OC)c(OC)c1 25430185 WCCRRCRRUOOQPL-UYAOXDASSA-N 442.531 4.038 0 1 IIAF biogenic O=C(CN1CCSC1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1 26720106 SHRIBDHPQWTHAC-UHFFFAOYSA-N 428.945 4.069 0 1 IIAF Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCNC(=O)c1cnccn1 27434031 AYSYKEKLMNBYGX-UHFFFAOYSA-N 435.578 4.476 0 1 IIAF O=C(O)C[C@@H](c1cccnc1)n1ccc2c(NCc3ccc4c(n3)NCCC4)cccc21 28707422 JJUSNAIQJYMGPK-QHCPKHFHSA-N 427.508 4.466 0 1 IIAF CCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCCN 32840701 FGHPDPYCRTXYNZ-IBGZPJMESA-N 439.530 4.074 0 1 IIAF biogenic Cc1ncc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)[nH]1 40937212 PNKHHDSSKRXTIC-UHFFFAOYSA-N 445.972 4.095 0 1 IIAF COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2F)CN1CC(c1ccccc1)c1ccccc1 45368352 DFKKHBULJWHSQL-BWKNWUBXSA-N 446.522 4.004 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c[nH]nc1-c1ccc(-c2ccccc2)cc1 73138776 MFLUIIZQLWCMNX-UHFFFAOYSA-N 443.503 4.325 0 1 IIAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1cc[nH]n1)c1ccc(C(C)(C)C)cc1 95598342 LCWFLLMWNLAIHC-OAQYLSRUSA-N 433.556 4.405 0 1 IIAF NCC[C@H](N)C(=O)N[C@@H](C1CCCCC1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167916 IFLFOGWQADWIPL-JTHBVZDNSA-N 445.500 4.036 0 1 IIAF Nc1nn(CC(=O)NCc2ccccc2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 96934517 CTBPGNWKBUESGV-UHFFFAOYSA-N 425.414 4.016 0 1 IIAF O=C(CSc1nnc(-c2cc3ccccc3oc2=O)o1)Nc1nc2ccccc2s1 103197413 NWHWGROHXJLZFI-UHFFFAOYSA-N 436.474 4.184 0 1 IIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12 118745238 LEFDLEYZSDTVMO-DEOSSOPVSA-N 443.413 4.178 0 1 IIAF in-vitro COCCOc1ccc2cc1CN(C)C/C=C\COCc1ccc(o1)-c1ccnc(n1)N2 137319864 CTVGUZZYYBOQJM-ARJAWSKDSA-N 436.512 4.024 0 1 IIAF Cc1ncc([C@@H](CNC(=O)c2cccc(Cl)c2Cl)N2CCC(F)(F)CC2)cn1 207632192 XWNYPOVDIBCDKT-MRXNPFEDSA-N 429.298 4.294 0 1 IIAF COc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1C 299838026 QAGGNPYLFUGTSS-RUZDIDTESA-N 434.442 4.095 0 1 IIAF COc1cccc(-n2cnc3cc(NCN4CCN(Cc5ccccc5)CC4)ccc32)c1 473099794 HOEFQOLNKPFYCV-UHFFFAOYSA-N 427.552 4.221 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(F)c(F)cc2[nH]1 586936400 MGBPZZPOBQZNQS-OAHLLOKOSA-N 425.526 4.231 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(F)cc(F)c2[nH]1 586939179 YLMXXVZOWDHFHA-HNNXBMFYSA-N 425.526 4.231 0 1 IIAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3cc(Br)cnc3[nH]2)cs1 587019592 QJPUMYUCAWXOTI-UHFFFAOYSA-N 429.303 4.412 0 1 IIAF COC(=O)[C@@H](Oc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1)c1ccccc1 587437807 AJXROIDHEYIUCR-ZPZUNKDASA-N 430.456 4.477 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]c3ncc(Br)nc23)N1 587685988 VCSUGNHDYKYPDL-NXSYQRQQSA-N 440.114 4.246 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(Cl)nn3)CC2)N1 587708532 YSLMRMUZEMMBFV-LLVKDONJSA-N 425.733 4.062 0 1 IIAF COc1cc(/C=C(/C(=O)N2CCC=CC2=O)c2ccc(SC)cc2)cc(OC)c1OC 653795036 BSTXCPVIBADBRU-CPNJWEJPSA-N 439.533 4.290 0 1 IIAF c1cc(C2=NCCCN2)ccc1OCCCCCCOc1ccc(C2=NCCCN2)cc1 653802053 PVQJKEPIUAECFL-UHFFFAOYSA-N 434.584 4.185 0 1 IIAF CON/C=C(\C(=O)Nc1ccc(Cl)cc1Cl)[C@]1(C)NCCc2ccc(F)c(C)c21 962088390 FWGLSLSOVVTQQJ-GLHYLFFDSA-N 438.330 4.475 0 1 IIAF Cn1cccc1CN1CCc2sccc2[C@@]12C[C@@H](O)C=C2CCCCCCC(=O)O 962368687 BVQGENCGGPLGMI-RDPSFJRHSA-N 428.598 4.456 0 1 IIAF CCOc1cc([C@H]2NCCc3c(Cl)cc(Cl)cc32)cc(Cl)c1OCC(N)=O 963115010 YWNLMQVPYRRXNA-GOSISDBHSA-N 429.731 4.145 0 1 IIAF O=C(NCc1ccccc1)[C@H](c1ccc(O)cc1)N(C(=O)CCc1ccccc1)C1CC1 1772604209 LNQFFWBCSYDCCN-SANMLTNESA-N 428.532 4.374 0 1 IIAF COc1ccc(F)c(Cl)c1[C@@H](C)Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N 1857561124 HRJDJMXORQIFDW-CYBMUJFWSA-N 445.926 4.393 0 1 IIAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 2356562737 BUJXJQRWUOVWQM-TUNNFDKTSA-N 441.597 4.243 0 1 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4206317 IPTMEUGEMNXEDD-FNHZYXHNSA-N 425.287 4.111 0 1 IIAF c1ccc(CCCCOc2ccc(-c3nnn(CCCCCCc4nnn[nH]4)n3)cc2)cc1 13452701 QUTCZSJUGJZRQB-UHFFFAOYSA-N 446.559 4.058 0 1 IIAF CC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 13862660 BEVXSLFDRXFERL-NVSKSXHLSA-N 430.548 4.209 0 1 IIAF O=C(N[C@@H]1CN(CC2CCCCC2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1 15671874 CDTITAVFDYNQBY-CLJLJLNGSA-N 436.596 4.401 0 1 IIAF biogenic Cc1cccc(C)c1Nc1nn(CCN2CCOCC2)c2nc(Nc3ccccc3)ncc12 34894713 LDAWSYOWVKTXAN-UHFFFAOYSA-N 443.555 4.263 0 1 IIAF O=C1c2ccccc2CCCN1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 40917751 QLHZFCCQMNROCJ-UHFFFAOYSA-N 431.502 4.306 0 1 IIAF CC(C)Cn1nc2ccc(N3CC[C@@H](N)C3)cc2c1S(=O)(=O)c1cccc2ccccc12 45338295 GNHBLPQCXVRFDT-LJQANCHMSA-N 448.592 4.216 0 1 IIAF COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NCCC(C)C)c2cc1OC 82130182 KHTONDKIWSIUMJ-UHFFFAOYSA-N 449.599 4.427 0 1 IIAF O=C(CCc1ccccc1)[C@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 96177831 XXCFYVDZXDKXDX-HXUWFJFHSA-N 441.539 4.244 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)cc31)CCNCC2 115008650 YBPBPEWFHFEXKY-UHFFFAOYSA-N 433.939 4.250 0 1 IIAF COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1 139782464 LUQCVGYRUMKEMD-UHFFFAOYSA-N 432.528 4.173 0 1 IIAF O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(-c3ccc(O)cc3)ccc(CO)c21 143639884 WPQUIEAOMUTJEF-UHFFFAOYSA-N 440.451 4.425 0 1 IIAF COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)c2c1CN(C(=O)C1CC1)CC2 143967263 MUPYORCUBUCEEU-UHFFFAOYSA-N 433.426 4.303 0 1 IIAF Cc1cccc([C@H](CCN(C)C)n2cc(NC(=O)c3n[nH]c4c3CCC(C)(C)C4)cn2)c1 144189413 IXJCBGOCROYMTK-QFIPXVFZSA-N 434.588 4.223 0 1 IIAF CN(C)CCCOc1ccc(N(c2ccc(O)cc2)S(=O)(=O)c2ccccc2)cc1 299856880 KOKOJKRZYVRCRK-UHFFFAOYSA-N 426.538 4.250 0 1 IIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586983683 BIESMEJGFWZBPU-SFHVURJKSA-N 442.292 4.070 0 1 IIAF COc1cc(/C=C/c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc(Cl)c1OCC(C)C 587047231 UWUWTXIVUQYTLG-BQYQJAHWSA-N 435.933 4.078 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2ccnc(N)c2[nH]1 587074551 ZIFTZNJEOKPBKM-QFIPXVFZSA-N 427.936 4.662 0 1 IIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(Cl)cnc2[nH]1 587141039 NNYNWPMFSNACPV-HNNXBMFYSA-N 431.320 4.470 0 1 IIAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587258218 BCHDNWQDRMTHDU-IBGZPJMESA-N 428.471 4.460 0 1 IIAF COc1cc(Br)c2c(c1)NC(=O)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587499847 VOEHTPAJVYEPEG-NRFANRHFSA-N 428.282 4.149 0 1 IIAF O=C1C[C@H]2[C@H](C[C@@H](OC(=O)c3ccccc3)[C@@H]2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)O1 587536503 UWAOUHCDTHVTCF-PERMCUBVSA-N 446.499 4.076 0 1 IIAF CCOC(=O)c1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)nc1C 587588699 RKUBVSIODDXCTF-PXDATVDWSA-N 433.460 4.458 0 1 IIAF C[C@]1(c2cc3c(s2)SCC(=O)N3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587619438 SMIBLJOKHHXAAR-DYESRHJHSA-N 425.487 4.375 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587742297 KIGYNKWDMMPZQA-QKVFXAPYSA-N 448.336 4.325 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CCCC(=O)CNC(=O)OC(C)(C)C)N1 587744473 BIIRHUSACYTUQO-WBMJQRKESA-N 443.357 4.428 0 1 IIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(O)cc2[nH]1 587787012 JBWFEDUUFZNNIH-UHFFFAOYSA-N 436.420 4.243 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587804813 BYZZWEJKWAOING-BHVCSQLQSA-N 436.321 4.184 0 1 IIAF COC[C@]1(CCCNC(=O)OC(C)(C)C)c2cccc(F)c2CCN1[C@H]1CCSC1 962697804 BGEXCAJTMJGNLC-GAJHUEQPSA-N 438.609 4.336 0 1 IIAF COc1cccc([C@]2(c3ccccc3CN3CC=CC3)NCCc3c2c(C(C)C)nn3C)c1 962915377 HQSXRGBPNUJPBK-MUUNZHRXSA-N 442.607 4.362 0 1 IIAF CCn1cc([C@]2(C(F)F)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(C)n1 962946795 ASWCJDKFTCHYDQ-HXUWFJFHSA-N 429.433 4.390 0 1 IIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](Cc2ccccc2Br)(C2CC2)N1 963225075 JETYNRBPPQWVIK-GMAHTHKFSA-N 437.337 4.444 0 1 IIAF CC[C@]1(C2CC2)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795533 IIAWWJOZVGBMBF-SANMLTNESA-N 432.520 4.468 0 1 IIAF C[C@H](C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(F)c1)c1ccc2c(c1)OCO2 1911580968 VZFWJBKJOOPRQX-LBPRGKRZSA-N 435.377 4.179 0 1 IIAF CO[C@H](COC(=O)CCCCCCCCCc1ccccc1)CC(F)(C(=O)O)C(=O)O 1911585002 DQPUABZIWJQFJD-IBGZPJMESA-N 440.508 4.176 0 1 IIAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 2356806336 VRUIMLWPEVMXGZ-FXKYXRAUSA-N 434.661 4.445 0 1 IIAF O=C(CCc1ccccc1)N[C@@]1(Cc2ccccc2)CCN(CCc2cccs2)C1=O 36389157 ZHGDOCUQSXCOKW-AREMUKBSSA-N 432.589 4.253 0 3 IIAF C[C@@H](NC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21)c1cccc2ccccc12 61945241 NWFLCTPHXRGOAS-GOSISDBHSA-N 436.519 4.469 0 3 IIAF CCCCCC[C@H]1Cc2cc(OC)c(OC)cc2[C@H](C(C(=O)OCC)C(=O)OCC)O1 8019463 CPAPFBUNJBHHMJ-HTAPYJJXSA-N 436.545 4.399 0 1 IIAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccc(F)cc1 13609685 YYEUSTDJRDIZRO-QHCPKHFHSA-N 447.485 4.012 0 1 IIAF O=C(Nc1ccccn1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27331086 OSMCTDZWSBGSAO-QHCPKHFHSA-N 433.943 4.168 0 1 IIAF CC[C@@]12C=C(C(=O)OCCCCO[N+](=O)[O-])n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 27899158 LMRALHHOCOAWIM-VWNXMTODSA-N 439.512 4.117 0 1 IIAF CCCCc1ccc(S(=O)(=O)NC(=O)OCC)c(-c2ccc(Cn3ccnc3)cc2)c1 36176301 HSUCPDJVRZPITM-UHFFFAOYSA-N 441.553 4.376 0 1 IIAF CC(C)[C@@H](NCCc1nc(C(=O)O)cc2c3ccccc3n(Cc3ccccc3)c12)C(=O)O 45303083 PDPGRUMLFVUJNW-HSZRJFAPSA-N 445.519 4.177 0 1 IIAF O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@@H]1c1ccccc1 49109399 LXKHVQYMYLBFCC-UZLBHIALSA-N 433.938 4.358 0 1 IIAF O=C(c1ccc(Cl)cc1)N1CCC(n2cc(-c3noc(-c4ccccc4)n3)nn2)CC1 71317829 AEMNTYRKUDDBAF-UHFFFAOYSA-N 434.887 4.126 0 1 IIAF COc1ccc(Oc2nc(NCc3cc(F)ccc3F)nc(N3CC=CCC3)n2)cc1 82065981 MPQDXFJHQZNAJY-UHFFFAOYSA-N 425.439 4.329 0 1 IIAF CCOc1ccc(CCNc2ncc(C(=O)N(C)CC)c(-c3ccccc3)n2)cc1OC 82134232 NKIVYPNEVHEOGE-UHFFFAOYSA-N 434.540 4.297 0 1 IIAF COc1cc(C2=NO[C@@H](c3nc4c(C)cc(Cl)cc4c(=O)o3)C2)cc(OC)c1OC 84704564 VVVOELLQGPRRDV-QGZVFWFLSA-N 430.844 4.041 0 1 IIAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(CC4CCOCC4)CCCCN3[C@H]2CO)cc1 95873387 UGMCLPCRZUUXHA-PKTNWEFCSA-N 434.624 4.313 0 1 IIAF CC(C)(C)C(Br)(Br)C(=O)Nc1nnc(C(F)(F)F)s1 103278954 QXEDIQDMGQJAOF-UHFFFAOYSA-N 425.068 4.028 0 1 IIAF CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(F)c(Br)c2)C2=C(O)CCCC2=N1 103646323 YKLYHAGRTUDITQ-LJQANCHMSA-N 449.320 4.255 0 1 IIAF O=C(NCc1ccccc1)O[C@@H]1CNCC[C@H]1c1ccc([C@H](O)Cc2ccccc2)cc1 138645871 SQXSBOVBWPUTKN-JIMJEQGWSA-N 430.548 4.335 0 1 IIAF C[C@H]([C@H]1CC[C@](C)(O)CN1C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 140422732 JTBAWWCDNDKCDH-HXVGSJFWSA-N 445.688 4.378 0 1 IIAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)[C@@H]1CCc2ccccc21 148414953 IMPRKUKNKCCMEA-UQBPGWFLSA-N 434.561 4.105 0 1 IIAF O=C(OCCCF)[C@H]1[C@@H](c2cccc(/C=C\I)c2)C[C@@H]2CC[C@H]1N2 149577783 CYHDCZGFQGQXJH-FHHYYVHZSA-N 443.300 4.219 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2C[C@@H](/C=C\C(F)(F)F)C[C@@H]1Cc1[nH]ncc12 169300715 IWSZRDMRWOHUTO-SOQLSBRASA-N 431.867 4.248 0 1 IIAF O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1CCN(c2ccccn2)CC1 196955819 NZAYAJKIYZAQIQ-UHFFFAOYSA-N 442.563 4.213 0 1 IIAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4cnccc4C(F)(F)F)ncc23)ccn1 261098309 FULYENXNABKXOR-UHFFFAOYSA-N 427.390 4.064 0 1 IIAF CCCCCCC1=NO[C@H](c2ccoc2)[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299878923 JYQSZIIFDOENEM-MISYRCLQSA-N 433.549 4.419 0 1 IIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccnc(Cl)c3[nH]2)C[C@@H](C)O1 586968849 RESJMMAPHRKZKA-CHWSQXEVSA-N 440.960 4.460 0 1 IIAF O=C(O)c1nc[nH]c1[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346803 NKDZCEGCOMBZTF-CJFMBICVSA-N 444.418 4.255 0 1 IIAF COC(=O)C(=O)C[C@]1(c2cccc(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353654 RPMNJTCJHZUDFX-JYFHCDHNSA-N 448.446 4.226 0 1 IIAF COC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1cnn(C)c1C 587628215 PJLGWWPKRHONDD-UHFFFAOYSA-N 433.308 4.265 0 1 IIAF COc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F 587723981 CXCBWKQGBUSTAH-GIPWTMENSA-N 440.284 4.379 0 1 IIAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587769834 OUVIGQURLGZCDB-XUSGNXJCSA-N 431.305 4.174 0 1 IIAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@H](C)C(=O)O 587791210 JFPQNSFHHKECEM-QQKBFRNYSA-N 438.293 4.072 0 1 IIAF CCOC(=O)C[C@]1(COc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587794685 PHRWEAQIDNBHEO-LHSJRXKWSA-N 436.321 4.350 0 1 IIAF Cc1nc(N(C)C)cc([C@@]2(C)CCCN(C(=O)c3ccnc(Oc4ccccc4F)c3)C2)n1 618016831 CUTQAHZLOSYKBR-VWLOTQADSA-N 449.530 4.371 0 1 IIAF N=C(NN[C@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccc(Cl)cc1)c1ccccn1 653876649 LVBGNDNAMQIFKN-JOCHJYFZSA-N 444.926 4.355 0 1 IIAF CC(=O)Oc1cccc([C@@]2(c3ccc(C)cc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963032871 UBGXMJNGVJVGOX-UZTOHYMASA-N 426.516 4.266 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@](C)(CCc3ccc(I)cc3)c3cccc1c32 963033744 UMCBAWVSJUASSE-QVKFZJNVSA-N 446.332 4.193 0 1 IIAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)Nc1ccccc1 2356306277 JKAOXIMCAIJEKW-OBDYRVMHSA-N 446.639 4.473 0 1 IIAF CC(=O)OCC(=O)[C@]1(C)CC[C@@H]2[C@H]1c1cc(C)c(Br)c(O)c1C(=O)C2(C)C 2356594051 HEZKMHDIQHFUBS-FQWGINHLSA-N 437.330 4.318 0 1 IIAF C[C@H](CCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356660901 VGNCAEIQHDZOLI-WEJUWSKQSA-N 447.528 4.019 0 1 IIAF O=C(NCc1cccnc1)c1cc([C@H]2CCCCN2C(=O)CCCc2ccccc2)on1 61909012 JDTIWYFGEDIBNP-JOCHJYFZSA-N 432.524 4.076 0 3 IIAF COC(=O)[C@@H]1Cc2c(n(Cc3ccccc3)c3ccccc23)[C@@H](CCC(=O)O)N1C(C)C 1620365 PNCBQRPXYQKVKN-PKTZIBPZSA-N 434.536 4.404 0 1 IIAF C[C@H]1CCC[C@H](NC(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)[C@@H]1C 7003236 PFXXXLGHFMNKIX-SVMVAKDDSA-N 428.573 4.189 0 1 IIAF CC(C)=CC[C@@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@H](C)CO 14711662 ZKKGYEOMZNZTOJ-USGALAMMSA-N 442.508 4.359 0 1 IIAF CC(C)C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 22941287 NPOJZRKINKCVTE-QHCPKHFHSA-N 426.004 4.462 0 1 IIAF COc1ccc(N2Cc3cnc(Nc4ccccc4)nc3N([C@H]3CC[C@H](O)C3)C2=O)cc1 38391679 NDEFXZOKPREYOV-PMACEKPBSA-N 431.496 4.089 0 1 IIAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(CN)cc1 72142561 JAFXDGNFYSNBTC-UHFFFAOYSA-N 435.268 4.224 0 1 IIAF O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cc2cc(Br)ccc2o1 95577678 UBNFSKFPIRIYRH-GHTZIAJQSA-N 440.341 4.026 0 1 IIAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4cc(F)ccc4F)C[C@@H]23)cc1 95874923 GVSUSHGZEHYIHW-OBSHWXBWSA-N 441.522 4.455 0 1 IIAF CC(C)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1 101448256 ALAVGBJMBKWLAD-CZIWCDLHSA-N 437.510 4.009 0 1 IIAF NS(=O)(=O)c1ccc(N2N=C(c3cccc(O)c3)C[C@H]2c2ccccc2Cl)cc1 103183568 FZCQUJFICFSQSK-NRFANRHFSA-N 427.913 4.049 0 1 IIAF O=c1oc2ccccc2c(O)c1Cc1ccccc1Cc1c(O)c2ccccc2oc1=O 105170802 JQQVNNBKEYQHTK-UHFFFAOYSA-N 426.424 4.492 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)Nc4ccc(F)cc4)c3)ncnc12 114343534 OFTIZDTZFPOARU-UHFFFAOYSA-N 430.443 4.124 0 1 IIAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n([C@H]3C[C@H]4CC[C@H]3C4)c2cn1 117691063 RXSMWEYGRAHVQN-BSRJHKFKSA-N 439.567 4.494 0 1 IIAF CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)cs3)nc21 168518037 CWWMMHMWBHQHTQ-UHFFFAOYSA-N 435.557 4.218 0 1 IIAF COCc1ccccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696172 YCIYEYVXMRFOCL-FGZHOGPDSA-N 425.550 4.443 0 1 IIAF CCOC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1F 202052605 GICFUATVXISTTC-UHFFFAOYSA-N 441.488 4.318 0 1 IIAF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(-n4nccn4)cc3)c2cn1)c1ccc(F)cc1 219756851 UKZFECQNTTWMMG-CQSZACIVSA-N 442.458 4.227 0 1 IIAF C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]3C[C@H]4[C@H](CC(=O)[C@H]5CC(=O)CC[C@@]54C)[C@H]3CC[C@H]1[C@@]2(C)O 255215568 HIDAYMRWVVNXAO-DIBSYXPYSA-N 427.629 4.095 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(F)c(C)cc3Br)[nH]c2c1 587137848 OKJFSPJZSKXCFX-UHFFFAOYSA-N 440.338 4.470 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2ccc(F)c(Br)c2[nH]1)C[C@H]1CCCO1 587196961 DNYHMTCHAJTJQV-LLVKDONJSA-N 428.302 4.381 0 1 IIAF Cc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356907 LHZQMFJKFDATSP-RDGATRHJSA-N 432.403 4.455 0 1 IIAF CCOC(=O)c1csc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587373853 JKGUAGGXRQZNPE-XMSQKQJNSA-N 427.453 4.439 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CC(=O)N3CCC(C)CC3)c3ccccc13)O2 587396632 UYQMYWSPZBFQNS-DEOSSOPVSA-N 431.536 4.497 0 1 IIAF COC(=O)Cn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587575174 DAFQZJUCXIJGFW-WIOPSUGQSA-N 429.428 4.223 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CC(=O)N(c2ccccc2)C1 587863936 TVYOGCLORPUGAE-AWEZNQCLSA-N 429.398 4.271 0 1 IIAF CC12CCC(COc3cccc(-c4cn([C@H]5C[C@@H](CO)C5)c5ncnc(N)c45)c3)(CC1)O2 653724626 RCXOHBIYCKGQFU-XALROXTMSA-N 434.540 4.104 0 1 IIAF COc1cc2c(cc1OC)[C@]1(c3ccccc3C(=O)c3cccc(C(=O)O)c31)N(C)[C@@H](C)C2 962572807 QOAJNELLZQGYGA-QZXCRCNTSA-N 443.499 4.115 0 1 IIAF O=Cc1cc2sc([C@H]3N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2s1 962631551 IJZDRRXEZOUQNI-WBMJQRKESA-N 427.425 4.362 0 1 IIAF NC(=O)N1CCc2sccc2[C@@]12c1ccccc1C(=O)c1cccc(Br)c12 962705808 GVZDNSFOLZMJOD-OAQYLSRUSA-N 439.334 4.284 0 1 IIAF CC[C@]1(CC(=O)c2ccc(Br)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962927430 RALZNBRVIQNSQF-JOCHJYFZSA-N 429.358 4.175 0 1 IIAF COC(=O)C1=NN(c2cccc(Cl)c2)C=C[C@]12c1c(F)cccc1C[C@H]1CCCN12 963102458 MTXQGDNGQJYQKT-HXOBKFHXSA-N 425.891 4.258 0 1 IIAF CC[C@H](O)CNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772589644 FTXNGVGNCLNGSE-BPOBUFBUSA-N 427.508 4.373 0 1 IIAF C(=C/c1nc2c(N3CCOCC3)ccnn2c1N1CCCCC1)\c1ccc2ccccc2n1 1772598434 ZZPYWZNLSWVBDM-ZHACJKMWSA-N 440.551 4.275 0 1 IIAF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NCc1cncc(C(N)=O)c1 1857541761 IPXKPFIHNPASKD-UHFFFAOYSA-N 428.414 4.372 0 1 IIAF COc1cccc(NC(=O)COc2cc(-c3nc(O)c4ccccc4n3)ccc2OC)c1 1857578638 ZMBCDHUOSZZEAO-UHFFFAOYSA-N 431.448 4.037 0 1 IIAF COc1ccc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN3C2=O)[C@@H]45)cc1 1857760723 VKQOFMICRLAASI-WHYPLFPOSA-N 445.607 4.424 0 1 IIAF CC(C)C[C@@H](O)C[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356285258 VGCSSPQIZFVVCH-BVBSXOLRSA-N 436.677 4.381 0 1 IIAF CC(C)(O)CC[C@@H]1C(=O)c2c(O)cc3c(c2O[C@@H]1c1ccc(O)cc1O)C=CC(C)(C)O3 2356759058 FXDRUEMCGJCRDH-OPAMFIHVSA-N 440.492 4.471 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C 13459364 ZCYDQSUQFINRLP-WLISBCLRSA-N 428.481 4.472 0 1 IIAF COc1ccc(S(=O)(=O)N(C)c2ccc(-c3cc(N)n(-c4ccc(C)cc4)n3)cc2)cc1 26392628 LQGYOAIFOSBVLV-UHFFFAOYSA-N 448.548 4.264 0 1 IIAF CSC[C@@H]1CN(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(Br)cc1 72137926 UYHYMTHOMHISPK-KSSFIOAISA-N 433.371 4.420 0 1 IIAF COc1ccc2cc3[n+](cc2c1NCCc1ccccn1)CCc1cc2c(cc1-3)OCO2 73142169 KDAZSEKFBFUCER-UHFFFAOYSA-O 426.496 4.137 0 1 IIAF CN(Cc1cn([C@H]2CCCC[C@@H]2OC(=O)COc2ccccc2)nn1)CC1CCCCC1 82159851 ZVUCWUILNBVESF-ZEQRLZLVSA-N 440.588 4.396 0 1 IIAF CC(C)Cc1nc2c(NC[C@@H](C)c3ccccc3)ncnc2n1CCCN1CCCC1=O 82188535 DLISIUZHSBFNOP-LJQANCHMSA-N 434.588 4.253 0 1 IIAF CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)cc1 100417049 YFDZJHWAOXLHFX-GIIQFKMGSA-N 432.524 4.273 0 1 IIAF N=C(NCCO)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1 101101157 QDBNQMWHKSZGRQ-UHFFFAOYSA-N 448.346 4.006 0 1 IIAF Cc1nc2cc(Cl)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2ccc(F)cc2s1 103246311 OGUDQKXOTJZBOI-UHFFFAOYSA-N 447.904 4.062 0 1 IIAF CN(C)[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1 169706736 GIDODEPBXGRWBW-LJQANCHMSA-N 442.571 4.374 0 1 IIAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3ccccn3)n1C2 226095435 YCAGFSLZIXNIAQ-XHDPSFHLSA-N 433.821 4.372 0 1 IIAF COc1cccc(-c2cc(C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl)cnc2OC)c1 261126967 KKUBLMXNKXFEEQ-FQEVSTJZSA-N 440.883 4.365 0 1 IIAF Cc1ncc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c(C)c1Br 586978762 GJPHXERYHUSFEJ-UHFFFAOYSA-N 425.080 4.465 0 1 IIAF Cc1cnc(Cl)c2[nH]c([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc12 587107815 MGFJAVMBMCUUIK-GFCCVEGCSA-N 444.866 4.464 0 1 IIAF COC(=O)c1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1OC 587116451 XRFYNNBBYWSFHL-UHFFFAOYSA-N 430.180 4.201 0 1 IIAF Fc1ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1Br 587117421 CFCQNJWCUHJNCH-UHFFFAOYSA-N 430.159 4.383 0 1 IIAF Fc1cc(Br)cc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12 587118063 IUZMAZAOLCRLGM-UHFFFAOYSA-N 430.159 4.383 0 1 IIAF C[C@@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361248 SPHJOZKLOXNYFN-GGAORHGYSA-N 426.465 4.209 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3cccc(Br)c3)CC(=O)c3cc(C)cc(N)c3O2)C1=O 587376458 IPASBRIAOUZDIO-JTSKRJEESA-N 441.325 4.192 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1)CC2=O 587478247 GVBOWSVQZNPVBE-WPFOTENUSA-N 426.509 4.415 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)COC1(C)C 587585820 GPKAFSFJQDLIMW-YWMUFLPLSA-N 441.480 4.094 0 1 IIAF CCN1CCN(c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587594686 NPEIVBGIZVHAPF-JYFHCDHNSA-N 430.504 4.237 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCCN2CCCC2=O)N1 587766980 PTLNKWQYVYFNPH-JLCFBVMHSA-N 447.348 4.213 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587804194 CSCRUEXSBASOLF-YOKWENHESA-N 432.333 4.492 0 1 IIAF CC(C)(CC(=O)O)C[C@]1(c2ccccc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962635198 IPMMRQFEQWFXBM-SXOMAYOGSA-N 446.547 4.468 0 1 IIAF O=C(O)Cc1ccc([C@]2(c3ccc(Cl)cc3)NCCc3c(C(=O)O)cccc32)s1 963121114 JCSOIBZCYVSJNC-JOCHJYFZSA-N 427.909 4.164 0 1 IIAF COc1cc2ncnc(Oc3ccc(NC(=O)Cn4cnc(C(C)C)c4)cc3)c2cc1OC 1857647814 QACUZEJQWWMBDH-UHFFFAOYSA-N 447.495 4.398 0 1 IIAF O=C1N=C(C(=O)c2c[nH]c3ccc(Br)cc23)NC1=Cc1c[nH]c2ccccc12 2356608676 SNEYVMRBISXTQK-UHFFFAOYSA-N 433.265 4.164 0 1 IIAF C[C@H]([C@@H]1CC[C@](C)(O)CN1C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356635758 JTBAWWCDNDKCDH-ZDKYDAHRSA-N 445.688 4.378 0 1 IIAF CC(=O)C[C@@H]1CC(=O)CCCC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@]32C1=O 2356788488 CDSJMFFFFZJTRR-KSFCKHGUSA-N 427.585 4.209 0 1 IIAF O=C(N[C@H]1CN(Cc2ccc(F)cc2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1 2356825941 HGTSJXMDACMHHR-IZZNHLLZSA-N 448.538 4.160 0 1 IIAF CNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 581883 NDYWHACDLHAKHK-UHFFFAOYSA-N 425.335 4.164 0 1 IIAF CN(Cc1ccccc1)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F 1489002 UDCHGILOZYGNHW-RSXGOPAZSA-N 446.574 4.226 0 1 IIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4076223 KUXCCDOHQPGTGK-URVUXULASA-N 440.952 4.213 0 1 IIAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1C 13740955 WWMOPKHFPOIUHU-SANMLTNESA-N 430.456 4.131 0 1 IIAF COc1ccc(CNc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1 29132204 KYLKTAXUOXQYNQ-UHFFFAOYSA-N 437.443 4.187 0 1 IIAF COc1ccc(CN2C[C@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)cc1 40848767 ZNEIAVHLBKQFIE-QFIPXVFZSA-N 446.341 4.273 0 1 IIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)NCc3ccco3)co2)cc1 82070456 QIAVGMQOPOUUDG-KRWDZBQOSA-N 439.512 4.328 0 1 IIAF CC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(c4ccccc4)C3=O)cc2F)ccn1 96142552 KLFJILREZYCANE-UHFFFAOYSA-N 449.442 4.446 0 1 IIAF COc1cc(NS(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)ccc1-n1cnc(Cl)c1 103235428 OCQPJFJZCHDESN-UHFFFAOYSA-N 449.813 4.493 0 1 IIAF CCc1cc(C)c(CNC(=O)c2cc(Cl)cc(N(CC)C3CCOCC3)c2C)c(=O)[nH]1 207624135 ABZBXKKJNGRZPO-UHFFFAOYSA-N 445.991 4.143 0 1 IIAF O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1CC[C@H](c2ccccn2)NC1=O 214234105 JPHJSKSNDQJXIN-BPYKYCOYSA-N 438.531 4.079 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)C(F)F)n1)c1cn(-c2ccc(F)cc2)cn1 226105842 DKEIWINCRUGBON-IIYDPXPESA-N 446.433 4.201 0 1 IIAF O=C(O)c1cc(Br)cc2nc(-c3cnn4cccc(Br)c34)[nH]c12 587006980 TXGMMWCVSXPTMD-UHFFFAOYSA-N 436.063 4.101 0 1 IIAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3nc(Br)c[nH]c-3n2)c(C2CC2)n1 587229923 MKEUZDYTHHGLAU-UHFFFAOYSA-N 445.321 4.031 0 1 IIAF CCOc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1I 587387740 WFGPIKAELVKXBJ-LJQANCHMSA-N 437.277 4.461 0 1 IIAF COCOc1cccc([C@]2(c3ccccc3OCOC)CC(=O)c3cc(C)cc(N)c3O2)c1 587398715 HETVPPSQWWUDFO-SANMLTNESA-N 449.503 4.452 0 1 IIAF CCN(CC)C(=O)c1ccc(Br)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587414533 WEBHSSXVLBVPDT-UTKZUKDTSA-N 444.325 4.428 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(Oc4ccccc4F)=COc4cc(O)ccc41)[C@@H](C2)C3=O 587428476 ZOHYKDYUQAKBRN-SSOJOUAXSA-N 432.403 4.496 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4nn(-c5ccccc5)cc4C=O)o1)[C@@H](C2)C3=O 587430433 FLUUPLNDMISXPP-AVRWGWEMSA-N 426.428 4.442 0 1 IIAF O=C(Cc1cccc(Br)c1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587537723 AVZVMDBEZADLGF-DENIHFKCSA-N 439.261 4.297 0 1 IIAF Cc1cc(C)n(C[C@@]2(c3cccc(N)c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587579940 GBIIRHVBQGJFLD-OZXSUGGESA-N 441.487 4.345 0 1 IIAF Cc1cc(C)c2c(c1)[C@]1(C=C(C(=O)O)O2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612896 WKPJYTVSZZQEBB-NLFFAJNJSA-N 430.412 4.227 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cnccc2N(C)C)(C(F)(F)F)N1 587710624 UJLGWIXUUICSKT-BMLIUANNSA-N 432.259 4.389 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587799297 RRKBLPBIGQWLHC-PEBXRYMYSA-N 448.332 4.462 0 1 IIAF COC1CCC([C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)CC1 962622263 AOVICJPXYNRHSH-YSKQTFSLSA-N 431.529 4.382 0 1 IIAF CC1=C[C@]2(C(C(=O)O)=NN1c1ccccc1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962720983 XUQIIAHBHMDHHC-HOYKHHGWSA-N 437.540 4.249 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cnc(-c3ccccc3)nc2)N1 962929229 SNPURYIPIFYDHE-ZEQRLZLVSA-N 439.471 4.330 0 1 IIAF CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@H](CC(=O)NC2CCCCC2)C1 61921537 FSGLMVJKAMCCGL-OAQYLSRUSA-N 439.600 4.017 0 3 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206279 TVHZONBQYFRHNB-LIUKBUMOSA-N 438.330 4.291 0 1 IIAF C[C@H](CC(=O)O)[C@]1(C)CC=C2C(C(=O)O)=C(C[C@@]34CC[C@@H](O3)C(C)(C)C4)C[C@@H](O)[C@@]21C 6468827 JVZMODMXLQSGPI-UFISGDKISA-N 432.557 4.324 0 1 IIAF biogenic CC1=CC=CN2C(=O)[C@](Cc3ccc(Cl)cc3)(NC(=O)c3ccccc3Cl)N=C12 20134552 HZDWSUDOXPLUOU-QFIPXVFZSA-N 426.303 4.377 0 1 IIAF COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@@H]2O)cc(OC)c1 28459837 MYJXITMYZFOWIL-ZNZIZOMTSA-N 433.548 4.144 0 1 IIAF CN(C)Cc1ccc(CCCCNC(=O)Nc2ccc(I)cc2)o1 28955734 GWEMBNLPAYRVBM-UHFFFAOYSA-N 441.313 4.090 0 1 IIAF COc1cccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nnc2-c2ccccn2)c1 35288990 CXIQYWLXCWNKRJ-UHFFFAOYSA-N 435.484 4.208 0 1 IIAF COc1ccc(-c2cnn3ccc(Nc4cc(OC)c(OC)c(OC)c4)nc23)cc1OC 45210636 UIOPHZBCCOAVTE-UHFFFAOYSA-N 436.468 4.183 0 1 IIAF CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C/C(=C\c5cnc(C6CC6)nc5)[C@@H]4O)[C@@H]3CC[C@@H]12 62179103 BDBXNJWHSFPFQG-GNZDRSMGSA-N 433.596 4.348 0 1 IIAF CC(C)CN(C)c1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2ccc(F)cc2)n1 82139711 FHRAXRUSCFOQHC-UHFFFAOYSA-N 436.487 4.034 0 1 IIAF O=C(NC1(c2ccccc2)CC1)c1ccc2nc(NC3CCC(O)CC3)c3nccn3c2c1 96283186 YOOLXKXFWTXRHM-UHFFFAOYSA-N 441.535 4.017 0 1 IIAF in-vitro CN1CCN(C)[C@H](CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 96900826 LWWGLIWPTBCFBC-DEOSSOPVSA-N 447.602 4.308 0 1 IIAF CN1[C@@H]2CC[C@@H]1[C@H](C(=O)OCCc1ccc(Cl)cc1)[C@@H](OC(=O)c1ccccc1)C2 100649744 YABFYZFAQGOUQI-CZYKHXBRSA-N 427.928 4.134 0 1 IIAF CCOC(=O)C1CCN(C(=O)c2cc(-c3ccc(C)cc3)nn2Cc2ccccc2)CC1 103183574 BEKPMXNZUBWBQF-UHFFFAOYSA-N 431.536 4.322 0 1 IIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cccnc1 114099130 FXLQWOYTGNKOGR-SFHVURJKSA-N 445.991 4.307 0 1 IIAF O=C(O)CCCOc1cc(-c2cncnc2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 142077505 QHOUXBOAHUBGDQ-OAQYLSRUSA-N 430.382 4.166 0 1 IIAF CCCc1c(OCc2cccc(Oc3cc(-c4nnn[nH]4)ccn3)c2)ccc(C(C)=O)c1O 148063452 MGXXZMYWNWCFKA-UHFFFAOYSA-N 445.479 4.494 0 1 IIAF CN1CC[C@@H](Oc2ccc(CN3CC[C@@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 169293161 ISEUXOPGKHVZKT-UYAOXDASSA-N 448.394 4.081 0 1 IIAF CCc1ncc([C@H](CNC(=O)c2c(F)cccc2Cl)N2CCC(F)(F)CC2)cn1 207676618 VPKCKZQRLNGPGA-INIZCTEOSA-N 426.870 4.034 0 1 IIAF C=CC(=O)N1CC2(CC(Nc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)C2)C1 217835059 JJRJVMQHWURUDF-UHFFFAOYSA-N 427.508 4.107 0 1 IIAF CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)[C@H]1CCc1ccccc1 222699902 MAUGSSVAAPHQJV-LJQANCHMSA-N 447.362 4.328 0 1 IIAF C[C@H]1[C@@H]2CC[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)Nc4cccc5cccnc45)cc3)C(=O)[C@@H]21 254209842 XVBVGOZOAHTWCC-PCCAXSBCSA-N 425.488 4.269 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCC[C@@](O)(CO)O2 255286390 YYHKEZLLHMMPDQ-QCKYGXJNSA-N 446.628 4.149 0 1 IIAF O=c1c(-c2nc3c(F)cnc(Br)c3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12 587171725 RSZIBDMIXGKJPT-UHFFFAOYSA-N 435.203 4.455 0 1 IIAF Cc1ccc([C@]2(c3c(N)sc4c3CCN(C)C4)CC(=O)c3cc(C)cc(N)c3O2)cc1 587415941 ZILRRXUKUUVUHZ-VWLOTQADSA-N 433.577 4.426 0 1 IIAF CCCc1c(O)ccc2c1OC1(CCN([C@H](C(=O)O)c3ccc(F)cc3)CC1)CC2=O 587466881 NVIXSGPYHWPANG-NRFANRHFSA-N 427.472 4.110 0 1 IIAF CCOC(=O)CC[C@]1(c2cccc(C=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599381 XCRWRZLHSBYMAG-ZEQKJWHPSA-N 446.455 4.405 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587707583 WANXSPZRBHWJTI-QGHHPUGFSA-N 448.258 4.369 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(C(F)(F)F)cc12 587713354 NGLOXIGWEFOOSB-QPFGOUBPSA-N 429.211 4.337 0 1 IIAF CCn1ncc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587714686 ALPIXFGAQAEYHH-APBUJDDRSA-N 444.295 4.115 0 1 IIAF CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2N1CC(=O)O 587764762 BFARCXJPJXLWAJ-GTJPDFRWSA-N 431.305 4.174 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800225 WCZNIXVGVXKSTJ-RCDICMHDSA-N 448.332 4.462 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CS(=O)(=O)c2ccc(Cl)cc2)N1 587850460 QEQHKCCLIUIQFR-ZMZPIMSZSA-N 446.769 4.465 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(Br)cn1C 587860985 IEVSWWNKGCWHBN-UHFFFAOYSA-N 428.208 4.367 0 1 IIAF CCn1cc(-c2cc(C(=O)n3nc(-c4ccccc4C(F)(F)F)cc3OC)no2)c(C)n1 587863295 XLKYAVOQMBUJJR-UHFFFAOYSA-N 445.401 4.446 0 1 IIAF COC(=O)c1ccc2nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3O)[nH]c2c1OC 587925912 FKIFQTRFIUVNFM-UHFFFAOYSA-N 434.448 4.415 0 1 IIAF O=C(N[C@H]1CN(Cc2ccccc2)CCC[C@@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 2356848522 PFVOIXGYBIMQIU-UIOOFZCWSA-N 448.538 4.160 0 1 IIAF COc1cc(NC(=O)c2cc(-c3cc(F)ccc3OC(C)C)[nH]n2)cc(OC)c1OC 61925612 OMBKXAVNBRJHPA-UHFFFAOYSA-N 429.448 4.281 0 3 IIAF O=C1CN(C(=O)c2ccc3c(c2)OCO3)[C@H](c2ccc(F)cc2)c2cc(Cl)ccc2N1 2456362 HTFSHKPJNQKGSA-JOCHJYFZSA-N 438.842 4.392 0 1 IIAF Cc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O 13609701 SMXIJVUDYFESLM-DEOSSOPVSA-N 443.522 4.181 0 1 IIAF COc1ccc(CNc2nc(NC[C@H](O)c3ccccc3)nc3c2ncn3C(C)C)cc1 26393838 YVUNFZAHAHCDHW-FQEVSTJZSA-N 432.528 4.173 0 1 IIAF CC(=O)NCc1ccc2c(c1)nc(Cn1c(=O)n(C(C)C)c3ccccc31)n2CCC(C)C 28952216 VZYDPHRJZRXQBW-UHFFFAOYSA-N 447.583 4.464 0 1 IIAF CN1CCO[C@H](CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 29125964 XWIQIUSUCLCONE-QHCPKHFHSA-N 434.559 4.393 0 1 IIAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCCC1 43024040 XMDPSGMEIHKVGI-SANMLTNESA-N 430.504 4.127 0 1 IIAF COCCCn1c(NC(=O)c2cccnc2)nc2cc(CN(C)C3CCCCC3)ccc21 45497110 CWWLBEVLARYNOV-UHFFFAOYSA-N 435.572 4.485 0 1 IIAF COc1ccccc1OC[C@H](O)CN(C)Cc1c(C)nn(Cc2ccccc2Cl)c1C 72182517 JIVNADXFRMEDNH-HXUWFJFHSA-N 443.975 4.082 0 1 IIAF C[C@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@H]12 95496428 JBCBMBMCISTXFL-MJXNMMHHSA-N 439.309 4.403 0 1 IIAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5ccccn5)C[C@H]34)cc2)cc1 95874930 QFZDGNQVFQRWRL-JCYYIGJDSA-N 427.592 4.482 0 1 IIAF O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccncc1 95893809 NWNWRKZXEZDMEI-RJGXRXQPSA-N 434.927 4.116 0 1 IIAF CC(C)[C@]1(O)[C@@H](C)CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H]1C 101338071 BEBVWPGZDHLIHL-TVLLSFCTSA-N 436.587 4.280 0 1 IIAF N[C@H]1C[C@@H](O)CN(c2ccncc2Nc2cccc3ccc(-c4c(F)cccc4F)nc23)C1 116904413 HXHFVYQPJRIKLE-DLBZAZTESA-N 447.489 4.217 0 1 IIAF CN(C)CCOc1cc(-c2ccncc2)ccc1NC(=O)[C@@H]1COc2ccc(F)cc2C1 117706779 MLSJLNVTEFJNLQ-FQEVSTJZSA-N 435.499 4.018 0 1 IIAF CNC(=O)COc1cccc([C@@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1 142412274 VWLWIJRHJNOVKE-CQSZACIVSA-N 433.537 4.360 0 1 IIAF Cc1cccc(C)c1-c1cc2c(NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)c(C(N)=O)cnn2c1 146102621 XRZSHTUHZLRMQG-JJVPDCRNSA-N 430.552 4.069 0 1 IIAF O=C(NC[C@@H](C(=O)O)c1ccccc1)c1ncc2cc(Oc3ccccc3)ccc2c1O 146715084 YWMFGRNGLFDROK-OAQYLSRUSA-N 428.444 4.331 0 1 IIAF COc1ncccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695334 JZIWNRVCAKYHMR-UXHICEINSA-N 434.517 4.317 0 1 IIAF Cc1cn(C2CCN(Cc3ccc4c(-c5ccc(F)cc5)cc(C(N)=O)nc4c3)CC2)cn1 221621994 AXPVOPNKHPVYOZ-UHFFFAOYSA-N 443.526 4.482 0 1 IIAF COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2c(-c3cnn(C)c3)nccc2cn1 223685312 KIOLPYFVNRJAAL-UHFFFAOYSA-N 425.496 4.491 0 1 IIAF O=C(Nc1ccc(F)cc1)Nc1cc2c(cc1N1CCOCC1)/C(=C/c1ccc[nH]1)C(=O)N2 473102989 MYKOWJJYOMYUGY-UNOMPAQXSA-N 447.470 4.127 0 1 IIAF Cc1c(-c2nc3c(I)cccc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029477 PLRXTJTXIHQBBY-UHFFFAOYSA-N 448.289 4.317 0 1 IIAF CC1=C(c2ccc3[nH]c(-c4ccc(-c5ccc(Cl)cc5)nc4O)nc3c2)NNC(=O)C1 587075241 AAWOPGJEHDRZKT-UHFFFAOYSA-N 431.883 4.406 0 1 IIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4nc(Br)c[nH]c-4n3)c(F)c2)c1 587147645 WQMHLKVRWFNOQS-UHFFFAOYSA-N 443.232 4.247 0 1 IIAF O=C(Cc1ccc(Br)cc1)c1c(CO)oc2cc(Br)cnc12 587274530 XEPHKXNBVLEOAO-UHFFFAOYSA-N 425.076 4.271 0 1 IIAF CCOC(=O)CC[C@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417793 MDPGHMBHDHUOHY-VGOFRKELSA-N 445.309 4.444 0 1 IIAF COc1ccc(N(C(C)=O)c2nc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cs2)cc1 587450238 IFDSHOWPSPYGBS-VGOFRKELSA-N 436.489 4.334 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(=O)[C@H](c4ccccc4)Oc4ccc(OC)cc41)[C@@H](C2)C3=O 587455678 PIDDGVSIEIYICI-VFHOHQAYSA-N 428.440 4.050 0 1 IIAF C[C@@]1(c2ccc(N3CCC(O)CC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581987 KAFHIPWBCKPPNX-OZXSUGGESA-N 431.488 4.230 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587743507 DRZQYFDZPTWONC-ZRNGKTOUSA-N 425.298 4.046 0 1 IIAF C[C@]1(CC(=O)NCc2ccco2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963817750 PFJGPSQWAQCFJZ-AREMUKBSSA-N 429.520 4.407 0 1 IIAF CCCCS(=O)(=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N 1772573698 GNXYKQIQVBZNRV-UHFFFAOYSA-N 447.611 4.285 0 1 IIAF C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccccc1)c1ccc(C(=O)O)cc1 1857544234 ANEVKALVINGSCS-KRWDZBQOSA-N 426.476 4.183 0 1 IIAF O=C(/C(=C/c1ccc(C(F)(F)F)cc1)c1ccccc1)N1CCN(c2ncccn2)CC1 1857754507 IJVSSSQDNTUXND-HEHNFIMWSA-N 438.453 4.385 0 1 IIAF O=C1S/C(=C\c2ccc(-c3nn[nH]n3)cc2)C(=O)N1Cc1cccc(C(F)(F)F)c1 1911571871 DOPLNSBRWHXAPG-DHDCSXOGSA-N 431.399 4.122 0 1 IIAF CN(C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 2356419362 OQTHPOINBSBXJH-NNMXDRDESA-N 431.502 4.282 0 1 IIAF CCC=CCC=CCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 2356512813 FTIGTMSREJDHKN-HKBOAZHASA-N 437.602 4.087 0 1 IIAF CC(=O)OCc1cc(O)c2c(c1C=O)O[C@](C)(CCC=C(C)CC[C@H](O)C(C)(C)O)C=C2 2356845812 OHUGKIOTCJZLCB-WIOPSUGQSA-N 446.540 4.071 0 1 IIAF COc1cccc(NC(=O)N2CCO[C@@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 13443618 CBNWNPGNUKPULD-DEOSSOPVSA-N 441.547 4.022 0 1 IIAF Cc1cccc(Cl)c1Nc1nc2ccc(NCCN3CCOCC3)cc2n2cncc12 13860320 UDYOEGZFPHBITI-UHFFFAOYSA-N 436.947 4.332 0 1 IIAF CCN(CC)CCCOc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2 64514073 NWJIQNOIOZBBHM-UHFFFAOYSA-N 435.544 4.198 0 1 IIAF CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc23)CC1 71295598 CPFPBICLLDXIGN-UHFFFAOYSA-N 439.459 4.104 0 1 IIAF CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ncccc21 71316329 IDXXQXPYKNNTDF-SFHVURJKSA-N 440.507 4.263 0 1 IIAF Cc1cccc(-c2nn(C(=S)Nc3cc(F)cc(F)c3)cc2-c2ccc3ncnn3c2)n1 72127615 HQXBCYRALRGSBE-UHFFFAOYSA-N 447.474 4.487 0 1 IIAF CSCC[C@H](Nc1nc(-c2cc3ccccc3o2)cs1)C(=O)NC[C@H]1CCCO1 82194055 ZWWNAZAOLASZCH-CVEARBPZSA-N 431.583 4.385 0 1 IIAF O=c1c(NCc2ccccc2)c2n(c(=O)n1CC1CCCCC1)C[C@H](Cc1ccccc1)N2 82224105 JACSPBWNMBFPKL-QHCPKHFHSA-N 444.579 4.239 0 1 IIAF COc1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1 84616931 WTEPZSQKRLXTSG-UHFFFAOYSA-N 440.455 4.354 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 95874182 ZJACNHKRKAUMGK-GMQQYTKMSA-N 441.575 4.122 0 1 IIAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccccc1 101027779 IUKGSTWXUDSCOV-WATLYSKOSA-N 446.572 4.411 0 1 IIAF c1cc2c3cnc(Nc4ccc(CN5CCOCC5)cn4)nc3n(C3CCCC3)c2cn1 117692216 DSUXSBZUWGKTQG-UHFFFAOYSA-N 429.528 4.065 0 1 IIAF CN1Cc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(F)ccc43)cc2NC1=O 143585896 OECGYGHYEXTIIU-QGZVFWFLSA-N 434.418 4.126 0 1 IIAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CCN(C)C)c2c1C 169708357 AJYNNVZSXVVDIX-LBPRGKRZSA-N 432.521 4.388 0 1 IIAF COc1ccc2cc3n(cc-2c1=NCCc1ccccn1)CCc1cc2c(cc1-3)OCO2 377840019 KDAZSEKFBFUCER-UHFFFAOYSA-N 425.488 4.092 0 1 IIAF COc1cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1F 587107005 GLHPFZUYMBGPCV-HNNXBMFYSA-N 443.422 4.255 0 1 IIAF CCOC(=O)COc1c(Br)cc(C)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587378674 WUJDCBITLPVGCK-GOSISDBHSA-N 448.313 4.297 0 1 IIAF COc1cc2c3c(c1)O[C@@H](/C(=C\N(C)C)c1ncc(C(F)(F)F)cc1Cl)[C@@H](C2)C3=O 587419984 DNVPLLCWLDCQFN-JQVMELTHSA-N 438.833 4.481 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1ccccc1NS(=O)(=O)c1cccs1)[C@@H](C2)C3=O 587449344 OQCVEPCMTPRLEJ-AOMKIAJQSA-N 441.530 4.220 0 1 IIAF COC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587527577 WYRDXDIWAGSFNA-RUZDIDTESA-N 440.492 4.015 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Br)cc(C(=O)O)n2C)N1 587677864 JDPBCGGXKBQNRC-NXSYQRQQSA-N 446.114 4.011 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OCC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587802599 SMGDBZMYXNSXKL-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccnc(Br)c1 587860975 HUCXOQFNTBUYCB-UHFFFAOYSA-N 426.192 4.424 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc2nc(NN)sc2c1 587864920 UVKBFSDQRMDDEK-UHFFFAOYSA-N 433.415 4.161 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)n1nc(C)c(Cl)c1C 587867735 CYDKPRFKCJCEHU-LLVKDONJSA-N 427.814 4.341 0 1 IIAF Cc1cccc([C@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962694645 HPLUOQGQQKDQCT-RXVVDRJESA-N 439.405 4.250 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](c2ccnc(-c3ccco3)c2)c2scnc2C[C@@H]1C(=O)O 963152382 UUBSEDFXRUDDOY-WBVHZDCISA-N 427.482 4.134 0 1 IIAF CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccccc3)cc2)CC1 1857550849 TZWWHUJKOSJSRB-UHFFFAOYSA-N 430.483 4.069 0 1 IIAF COC(=O)c1cc2c(NC(=O)c3ccccc3)cccc2n(Cc2ccc(OC)cc2)c1=O 1857744560 DJBBPJNCHGAPPL-UHFFFAOYSA-N 442.471 4.097 0 1 IIAF O=C1N[C@H](c2c[nH]nc2-c2ccccc2)Nc2c(Br)cc(Br)cc21 1857746363 IXTLDMMRGXSFGM-MRXNPFEDSA-N 448.118 4.456 0 1 IIAF CC=C(C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)[C@@H](C)CC 2356285122 OQNKRWQPITVLBZ-JDORSLCVSA-N 428.481 4.472 0 1 IIAF COc1cc([C@H]2Oc3c(OC)cc(C=Cc4cc(O)cc(O)c4)cc3[C@H]2CO)ccc1O 2356683954 IAVPPBSOVIMKKR-HYBUGGRVSA-N 436.460 4.201 0 1 IIAF COC(=O)c1c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)cn1C[C@@H](O)c1ccc(O)cc1 2356772666 GBWOLBHEFMTUEP-HSZRJFAPSA-N 445.471 4.459 0 1 IIAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)NCc2cccc(Cl)c2)O3)cc1 61896607 ABAGOVRJSHUYEY-XMMPIXPASA-N 435.911 4.370 0 3 IIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC(C)C)[C@H]1c1c[nH]c2ccccc12 9602863 KLADTRYBRCHEDW-BJKOFHAPSA-N 433.552 4.257 0 1 IIAF CCCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@@H](C(=O)OC)[C@H]3C(=O)OC[C@]132 13328617 APXHNNPQVOJZRG-KQWJUEHHSA-N 434.573 4.293 0 1 IIAF O=C1CCCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927472 QCSMZUDZLGLVEL-QFIPXVFZSA-N 442.550 4.448 0 1 IIAF CCCCN1C(=O)NC(=O)/C(=C2\C[C@@H](c3cccc(O)c3)Sc3ccccc3N2)C1=O 26599750 YWLZTZSAKOMIKZ-BWHWTHMTSA-N 437.521 4.174 0 1 IIAF CN(Cc1ccc(F)cc1)c1ccc2ncc(-c3ccc(CN4CCC(O)CC4)cc3)n2n1 40976390 FEOIHIRAFQRGFU-UHFFFAOYSA-N 445.542 4.129 0 1 IIAF CN1CCN(CCCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 66058895 ZKCNIXIETHVZQO-UHFFFAOYSA-N 440.632 4.183 0 1 IIAF COc1cccc(-c2csc(N3CCC[C@@H]3C(=O)NCCc3ccccc3F)n2)c1 82195682 LPARVWJSTSRAKV-OAQYLSRUSA-N 425.529 4.286 0 1 IIAF O=C(NC1CCCCC1)c1ccc(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)cc1 84633534 FULPCYISQCGMBW-UHFFFAOYSA-N 447.944 4.139 0 1 IIAF CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@H](F)C2)cc1 118260629 CORNVINGMHRIIQ-MRFFXTKBSA-N 444.355 4.486 0 1 IIAF NC(=O)c1ccc2c(c1)CCCN2c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1 143526130 BYJRPOGFYOLZLR-UHFFFAOYSA-N 442.450 4.317 0 1 IIAF Cc1ccc([C@H]2[C@H](C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccco2)o1 169687346 PIBNBNPRXDEIOI-MSOLQXFVSA-N 442.265 4.095 0 1 IIAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(F)c(Br)cc3[nH]2)cc1 586937487 FLXICGDGRJPPQT-SNVBAGLBSA-N 426.311 4.208 0 1 IIAF Fc1c(Br)ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12 587117586 DUJRDZKLVPGJDZ-UHFFFAOYSA-N 430.159 4.383 0 1 IIAF CCCCN(Cc1nc2c[nH]c(=N)[nH]c-2n1)C(=O)OCC1c2ccccc2-c2ccccc21 587193030 PZWOJEHHSSAXOG-UHFFFAOYSA-N 442.523 4.268 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(c4ccc(O)cc4)=COc4cc(O)c(OC)cc41)[C@@H](C2)C3=O 587451434 HQUWXAVAYLZLRO-HFJWLAOPSA-N 444.439 4.191 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21 587480852 LFKUKVJFVTWCRT-BVAGGSTKSA-N 446.455 4.319 0 1 IIAF O=C(O)CC[C@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555644 HICBYGNYQLMXQN-NZQKXSOJSA-N 426.371 4.392 0 1 IIAF CCc1ccc([C@@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587597105 UPUGLJRCKAMCCO-RPLLCQBOSA-N 445.515 4.144 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccccn2)N1 587707047 SHECXRDIIPTIKZ-QGHHPUGFSA-N 431.227 4.283 0 1 IIAF COc1ccc(Cn2cc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)nn2)cc1 587757311 HDQRTGNDIDLXDO-ASSNKEHSSA-N 445.336 4.034 0 1 IIAF Nc1ccccc1NC(=O)CCCCNC(=O)c1nc(-c2nccs2)sc1C1CC1 653704151 AMSKTFZUOYSDNP-UHFFFAOYSA-N 441.582 4.265 0 1 IIAF COc1cccc(C(=O)Cn2c3c(c(=O)n4nc(-c5ccc(C)cc5)cc24)CCCC3)c1 958004529 OOWOMRXPLXQTSN-UHFFFAOYSA-N 427.504 4.242 0 1 IIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@]12N[C@H](CC)Cc1c2[nH]c2ccccc12 962958024 ZXWKYQPMMRUXTI-CGHRXAFASA-N 431.580 4.373 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccccc2)(c2ncccn2)N1 963183532 JIPFRQAAAPVJBQ-MGPUTAFESA-N 433.817 4.040 0 1 IIAF Cc1ccn2c([C@]3(C)N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c(C)nc2c1 963188965 UVJBATLQGIFRJQ-JLTOFOAXSA-N 437.849 4.486 0 1 IIAF Cc1cc2c(cc1O)[C@](c1ccc(C3OCCO3)cc1)(C1CCCCC1)N[C@H](C(=O)O)C2 963471267 NCQUMFONHBSJSW-BKMJKUGQSA-N 437.536 4.169 0 1 IIAF COc1cccc(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ccncc34)c2)c1 1772648430 TZVVLXZTEPUZQL-UHFFFAOYSA-N 428.492 4.433 0 1 IIAF Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(Br)c3cnnc(O)c23)c1 1857557739 DFMTVYDZUTUBEA-LSDHHAIUSA-N 443.349 4.227 0 1 IIAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(NC(=O)COc4ccccc4)nc3[C@@H](C)[C@@H]21 2356313536 HCTMQPXXQRGVFJ-LSAMKOPLSA-N 440.565 4.414 0 1 IIAF COc1ccc2c(c1)[C@H](O)[C@H]([C@H]1COc3ccc(OC4CCCCC4)cc3[C@@H]1O)CO2 2356355025 RDIGCDCLWBONMD-JQOLTRQRSA-N 426.509 4.191 0 1 IIAF CC1(C)[C@@H](O)c2cc3c(nc2[C@@]2(C)OC(=O)C[C@H]12)CC[C@@]1(C)C3=CC(=O)O[C@@H]1c1ccoc1 2356385315 XKLARMZOADMPPA-MJEPVUKQSA-N 449.503 4.160 0 1 IIAF C[C@@H]([C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H]1CC[C@](C)(O)CN1C 2356635755 JTBAWWCDNDKCDH-FFVOLAGBSA-N 445.688 4.378 0 1 IIAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@@H]1C 2356789645 DOBFGLPUSGATHN-FHBUZYEBSA-N 447.575 4.195 0 1 IIAF CCC[C@H]1[C@@H](NC(=O)Nc2ccc3c(c2)OCO3)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 205713693 MDZIGYSJGQOFSM-XMODTWTHSA-N 427.545 4.277 0 3 IIAF CCOC(=O)c1ncn2c1Cc1cnc(Cc3ccc(OC)cc3)nc1-c1ccccc1-2 1486032 VSHSCDYXZNJFAF-UHFFFAOYSA-N 426.476 4.010 0 1 IIAF CC(=O)c1cccc(NC(=O)[C@@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c1 8605208 FAMWJJKPPNXPSZ-MRXNPFEDSA-N 428.492 4.113 0 1 IIAF CSc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@@H]3[C@@]2(C)CO)c1 25233293 VVCGLXDEVJLQCG-FKXIVILXSA-N 433.570 4.466 0 1 IIAF biogenic COc1ccc2[nH]c([S@](=O)Cc3nccc(N4CCCCC4)c3Br)nc2c1 26146995 DDSMLGAVXJGVGA-MHZLTWQESA-N 449.374 4.027 0 1 IIAF O=C1OCCN1CCCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26378150 QXTIGKAEHWCSKP-ISKFKSNPSA-N 441.522 4.001 0 1 IIAF CCOC(=O)c1csc2nc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)n12 27559748 DAWMTLYDEHXOQA-UHFFFAOYSA-N 426.519 4.310 0 1 IIAF CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CSC[C@H]3[C@@H]2c2ccccc2)CC1 29308254 VFUDBKCHSYKJLA-JEHOKHLTSA-N 446.664 4.483 0 1 IIAF CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1OCCCCC(=O)OCC 45202993 LAGJDWWZMLJGNP-UHFFFAOYSA-N 428.577 4.249 0 1 IIAF Cc1c(C(=O)NCC(c2ccccc2)c2ccccc2)[n+](=O)c2cc(Cl)ccc2n1O 64746235 GSFLBHXWITYSRU-UHFFFAOYSA-O 434.903 4.317 0 1 IIAF COc1cc2nc(N3CCCN(C)CC3)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 82127338 QRMBRFQTGBUTAT-GOSISDBHSA-N 435.572 4.005 0 1 IIAF CCCCNc1ncc(C(=O)N(C)CC(C)C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143264 OIOJNXOBRLRRGE-UHFFFAOYSA-N 430.549 4.109 0 1 IIAF COCC(=O)c1ccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 101507562 HAAQQMVUJNBTOV-ICWLCKLSSA-N 440.584 4.474 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OCCC(F)(F)F)cn3)C2)cc1 169709210 MKRRDZNGLOEJCC-YWZLYKJASA-N 437.462 4.268 0 1 IIAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)OC1(CCCCC1)C(=O)N2c1ccc(Cl)cc1 206852482 SHHWMNFPLOSVQZ-AWEZNQCLSA-N 428.920 4.041 0 1 IIAF CCOC(=O)[C@@H]1[C@@H](c2cccc(F)c2)N(c2ccccc2)O[C@]12C(=O)Nc1ccccc12 210102508 HCZOZPSZXOFSFO-FBLLAGFSSA-N 432.451 4.346 0 1 IIAF CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2)c(-c2cn(C)c3c(=O)[nH]ccc23)c1 219685439 AITMUTNEKRWIEC-UHFFFAOYSA-N 441.484 4.227 0 1 IIAF NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc3cccc(-c4ccccc4)c23)cc1 222700610 LCSSAMUKAMRBCP-UHFFFAOYSA-N 438.940 4.252 0 1 IIAF COc1ccc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(OC)c(OC)c4C)OC[C@H]23)cc1OC 238756854 NAYZFNHRASGLRI-ZCVTWQBDSA-N 430.497 4.113 0 1 IIAF COC(=O)c1ccc(CN2C(=O)/C(=C\c3ccc(O)cc3)N(Cc3ccccc3)C2=O)cc1 473144955 AYEYRCOGXGWYBZ-HZHRSRAPSA-N 442.471 4.184 0 1 IIAF O=S(=O)(NCCc1nc2c(Cl)c(Cl)cnc2[nH]1)c1c(Cl)cccc1Cl 586943014 LSIJLPDROYBVNS-UHFFFAOYSA-N 440.139 4.093 0 1 IIAF O=C(O)c1cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1F 586962521 XKFFIPKWMKUMFR-SVIJTADQSA-N 443.500 4.095 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3c(S)nc(S)nc3[nH]1)N2 587031244 PTNMNGYGCDADJC-OJKBXMANSA-N 436.613 4.057 0 1 IIAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2c(F)cnc(Br)c2[nH]1 587043890 WQUXVWFAUHAJMP-SNVBAGLBSA-N 427.686 4.168 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1 587077243 SLKZVJMHIHAYCN-OAHLLOKOSA-N 434.677 4.382 0 1 IIAF Cc1cc(Br)c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1F 587138113 WODPADUFUKSKLZ-UHFFFAOYSA-N 428.265 4.499 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(F)ccc1N1CCN(C(C)=O)CC1)CC2=O 587465221 BGYFDKQWMAXYRE-VWLOTQADSA-N 440.515 4.033 0 1 IIAF NC(=O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)o2)cc1 587578172 MPYMMOSSYCVWMQ-URXFXBBRSA-N 427.412 4.454 0 1 IIAF CCOc1ccc(-c2nn(C(=S)NCC3CCC3)c(=O)c3ccccc23)cc1OCC 587669653 FRGMIQUZANGQBA-UHFFFAOYSA-N 437.565 4.384 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(Cl)ccc2OCC(=O)O)N1 587692061 AQKLZYXRHDHSRC-DYBLOJMWSA-N 428.685 4.329 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(NC(=O)CCC(=O)O)c2)N1 587741399 HBFOCLMVIOKXPD-LAJNKCICSA-N 449.320 4.189 0 1 IIAF Cc1c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nnn1Cc1ccccc1 587760295 OWOKYVNLJOEJTG-YEJXKQKISA-N 429.337 4.334 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(-c2ccncc2)[nH]n1 587866888 RTPZYGLCZUQGKY-UHFFFAOYSA-N 427.386 4.441 0 1 IIAF Nc1sccc1[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713622 VBERYIHTVGBBMO-XLIONFOSSA-N 436.430 4.379 0 1 IIAF Cc1ccc(C)c([C@@]2(CCCCCC(=O)O)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963507857 KBVCQRTZTWCUSC-NBGIEHNGSA-N 425.525 4.195 0 1 IIAF O=C(O)C12C[C@H]3C[C@@H](CC(Nc4nc(-c5c[nH]c6ncc(F)cc56)ncc4F)(C3)C1)C2 1857599128 QDPWKDIQVISOPW-XPBUCUANSA-N 425.439 4.134 0 1 IIAF O=C(Cc1csc(-c2ccccn2)n1)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]21 2356763447 JQUCAZIAYCHXDH-GXBNZEJLSA-N 434.609 4.169 0 1 IIAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](CCC45OCCO5)[C@@H]3C3(C[C@H]2C1)OCCO3 3849600 HTNZYSVFPBNFFP-WDVPHTIESA-N 434.573 4.057 0 1 IIAF biogenic COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296464 ZLPGTNRTJXDVKJ-HKUYNNGSSA-N 425.287 4.377 0 1 IIAF CO[C@H]1C[C@@H]2C[C@H](O)C[C@@H](CC(=O)O[C@@H](/C=C\CC(C)C)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2 8035772 YSOZAHZPGSVKPC-IZNGWIQMSA-N 438.605 4.182 0 1 IIAF CC(C)(NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 13794101 RKAKHLWCVBGMID-FQEVSTJZSA-N 428.584 4.138 0 1 IIAF COc1ccc(Br)cc1-c1nc(CN[C@@H]2CCN(Cc3ccccc3)C2)co1 26167966 NPLOIWFMUHLKNW-GOSISDBHSA-N 442.357 4.477 0 1 IIAF O[C@@H]1CN(Cc2ccc(Br)cc2)CC[C@H]1N1CCC(c2ccccc2)CC1 28100159 UFYZTEDPKSXMMC-DHIUTWEWSA-N 429.402 4.264 0 1 IIAF O=C1NCc2ccc3c(c21)C[C@H](N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 45335821 KRRWQWFEECDVMT-FQEVSTJZSA-N 433.527 4.341 0 1 IIAF C[C@@H](NC(=O)[C@H]1CCCN1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 95586026 VNTPCWOWTJRXIO-MZNJEOGPSA-N 438.535 4.365 0 1 IIAF Clc1ccc2c(NCCN[C@@H](c3ccc(Cl)c(Cl)c3)c3nnn[nH]3)ccnc2c1 103230541 JCDLGUHEVSBDSG-SFHVURJKSA-N 448.745 4.499 0 1 IIAF O=C(c1ccc(Oc2ncccc2C2CCS(=O)(=O)CC2)cc1)c1nc2ccccc2[nH]1 139447274 DPSPJODPRKGDAZ-UHFFFAOYSA-N 447.516 4.273 0 1 IIAF COc1ccc(OC)c([C@H]2N[C@H](c3cc(OC)ccc3OC)[C@@H]3CC(C)C[C@@H]2C3=O)c1 169578760 ZUGNOPUJWKBNCS-UWXQAFAOSA-N 425.525 4.338 0 1 IIAF CCCn1c(=O)c2nc([C@H]3CC[C@H](COCc4ccccc4)CC3)[nH]c2n(CCC)c1=O 253638999 LIHIDLZRLXNKCU-MXVIHJGJSA-N 438.572 4.197 0 1 IIAF CC1(C)[C@H](c2ccccc2)[C@H]1NC(=O)N1CCC(Oc2ccc(CCC(=O)O)cc2)CC1 299856761 BZPCKWFSLMFLMJ-DNQXCXABSA-N 436.552 4.449 0 1 IIAF COC(=O)c1ccc(Oc2ccc3[nH]c(-c4cccnc4SCC(=O)O)nc3c2)cc1 586967829 GWTTUPTZHPNMRC-UHFFFAOYSA-N 435.461 4.381 0 1 IIAF Cc1csc([C@](O)(Cc2nc3cc(Br)c(F)c(F)c3[nH]2)C(F)(F)F)n1 587093918 IBBRDNHNQVGSOY-CYBMUJFWSA-N 442.207 4.361 0 1 IIAF Clc1cnc2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1Cl 587186409 KZVLYXLBLQRRQM-UHFFFAOYSA-N 430.036 4.184 0 1 IIAF COc1cc2c(cc1OC)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)[C@H](N=O)C2 587335647 KVRGTSWTWNTTEO-CUYJMHBOSA-N 449.434 4.494 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2ccc(C(=O)O)cc21 587488559 KSSMNQNIYJLFOL-AREMUKBSSA-N 428.440 4.496 0 1 IIAF COc1ncc(Br)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548388 UDUNKKIWMQRRMN-LPHOPBHVSA-N 428.238 4.261 0 1 IIAF C[C@@]1(CCCOc2ccccc2C(N)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577430 KIQXZGULELQDOE-OFVILXPXSA-N 433.460 4.071 0 1 IIAF CS(=O)(=O)c1cc(Cl)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587605294 CEFNSFSSAMEAAP-NQIIRXRSSA-N 430.865 4.152 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587741220 MJIPLDLANAVIAV-FPTDNZKUSA-N 449.364 4.459 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3C[C@@H](O)[C@@H](C2)N3Cc2ccccc2)N1 587766628 GOEJBIILTVKKEE-TZEJTJPXSA-N 445.376 4.116 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C 587869355 GXWINMXNPGOKGT-AWEZNQCLSA-N 440.422 4.012 0 1 IIAF CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2c1C 653861832 SRJLQBRJRNKMCB-UHFFFAOYSA-N 438.299 4.481 0 1 IIAF COc1ccc2c(c1OC)C1([C@H]3C[C@H]1CN(C(=O)OCc1ccccc1)C3)N(C)[C@@H](C)C2 962623237 IGAAXKPLDDMRHP-YYWHXJBOSA-N 436.552 4.064 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)N[C@H](CC)Cc2c1[nH]c1ccccc21 962949620 PZNFJCVEWHCVNB-WGDIFIGCSA-N 434.536 4.257 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21c2ccccc2COc2ccc(CC(=O)O)cc21 963603971 CUIAKOXWJZDZBA-RKOGDMNLSA-N 445.515 4.049 0 1 IIAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H]4C[C@@H]4c4ccccc4)c(F)c3)c2)cn1 1772605216 LCEMGBHPVLAXCQ-OFNKIYASSA-N 427.483 4.156 0 1 IIAF CC(=O)O[C@@H]1O[C@@]2(OC(C)=O)OC(=O)C[C@H]1[C@@H]2[C@]1(C)CCC2=C(CCCC2(C)C)[C@@H]1C 2356795906 MPSUBFHHOAFICE-KWBRCFPKSA-N 434.529 4.245 0 1 IIAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1CCC1=CCCCC1 61920939 WRGSDKKPIHXIQO-JOCHJYFZSA-N 443.632 4.174 0 3 IIAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@H]2CCCC[C@H]2O)c1 773992 KPSCGZFWEQQPJR-LEWJYISDSA-N 436.508 4.449 0 1 IIAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccc2ccccc2c1 13441400 PMFBLJXNSAHZSG-OFOQCOESSA-N 448.522 4.406 0 1 IIAF CN(C)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OC3)cc1 13687315 CYKBAWAWMFACGN-SANMLTNESA-N 431.488 4.475 0 1 IIAF C[C@@H](CCc1ccccc1)NC(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 18258201 UJSPHMZVIQEKNT-QVDPBZBYSA-N 448.401 4.401 0 1 IIAF CCCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1[C@H](Cc1ccc(O)cc1)C(=O)OC 28135709 CYRRIZADGIHBIE-SHQCIBLASA-N 445.515 4.260 0 1 IIAF CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2ccc(O)cc2C1 43120029 SSHCPHXGSFGAOS-DEOSSOPVSA-N 432.612 4.265 0 1 IIAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21 64527772 NNTYWLSMUTYNRH-UHFFFAOYSA-N 433.527 4.204 0 1 IIAF COc1ccc2c(c1)[C@@H](O)[C@@H]([C@@H]1COc3ccc(OC4CCCCC4)cc3[C@@H]1O)CO2 85593030 RDIGCDCLWBONMD-WIVXBSKCSA-N 426.509 4.191 0 1 IIAF biogenic,in-vitro Cc1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5o4)CC3)o2)cc1 103178915 RZRCYCFESREPET-UHFFFAOYSA-N 435.553 4.491 0 1 IIAF COc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1 139584502 JYFPNLMUKBASKA-UHFFFAOYSA-N 442.401 4.151 0 1 IIAF C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C(=O)O)cn1 169354060 LUSGARGLIQTPIQ-GOSISDBHSA-N 439.519 4.029 0 1 IIAF COc1n[nH]c(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)c(C)cc2C2CCC2)n1 220780946 BGBASXVSTYHRHN-UHFFFAOYSA-N 427.508 4.168 0 1 IIAF C[C@H](CO)CCC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255245030 NHNHDZACHWAKJW-VUHGZWFKSA-N 436.677 4.383 0 1 IIAF Cc1cccc(-c2nc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)ncc2C(=O)N2CCOCC2)c1 299873637 ACLIZTBCPIWPIK-IVOMFYJKSA-N 434.584 4.407 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1OC 586974665 FUQUXKQTVPKPJD-GFCCVEGCSA-N 432.105 4.093 0 1 IIAF O=C1CCc2cc3[nH]c(-c4cc(Br)cn(Cc5ccccc5)c4=O)nc3cc2N1 587007076 XLHQPQRAFOILPU-UHFFFAOYSA-N 449.308 4.087 0 1 IIAF COc1ccc(-c2nc3ccnc(Br)c3[nH]2)c(I)c1 587178437 BGXRPVFVLSXEDJ-UHFFFAOYSA-N 430.043 4.001 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3c(Br)cnc(Cl)c3[nH]2)CCC(O)CC1 587237195 MMBGPEAGQHOXOQ-UHFFFAOYSA-N 445.745 4.029 0 1 IIAF CCCCCOc1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cc1Br 587258993 CDSRIZQGJQKFTJ-INIZCTEOSA-N 445.361 4.236 0 1 IIAF C/C(=C\[C@]1(c2ccc(Oc3ncccn3)cc2)CC(=O)c2cc(C)cc(N)c2O1)N(C)C 587385865 FNKPQUVWYICALL-YGMDYZATSA-N 430.508 4.486 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2cccc3ccccc23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441553 LDUXQCCUZGGSBW-IBVKSMDESA-N 430.456 4.014 0 1 IIAF CCOC(=O)C[C@@]1(c2n[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592891 IDGKVJJCEQLASH-PXDATVDWSA-N 444.443 4.079 0 1 IIAF COc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1 587598849 CACVTYDWCVHLQI-DHLKQENFSA-N 434.444 4.431 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](/C(I)=C/N(C)C)N1 587738381 NVPXSSJXXWFNPJ-ISVAJDGBSA-N 439.110 4.002 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccnc(NC(=O)C(C)(C)C)c1 587868181 WUMKYSKPNVNSSB-UHFFFAOYSA-N 447.417 4.041 0 1 IIAF FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CNC21CCN(Cc2cscn2)CC1 962953300 IIEQPVINXISEGI-UHFFFAOYSA-N 437.531 4.305 0 1 IIAF COc1ccc(C[C@H](C)[C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963150705 SAATWXTUBMTEJM-VHSSKADRSA-N 432.542 4.318 0 1 IIAF CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl 1857771002 RTLDPKPAUBOXGC-ZFWWWQNUSA-N 432.974 4.021 0 1 IIAF COc1ccc2nc(C[C@H]3CN(C(=O)c4ccc(Cl)cc4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356303590 YUPHFBFVHQELJZ-CVEARBPZSA-N 441.915 4.021 0 1 IIAF C[C@@H]1CC[C@H]([C@@H]2CO[C@@]3(C)[C@@H]4C[C@H]5[C@@H](CC(=O)[C@@H]6C[C@H](O)CC[C@]56C)[C@H]4CC[C@H]23)NC1 2356497016 WNHCJRVFZNWDLJ-NARORIBTSA-N 429.645 4.198 0 1 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccc(C(F)(F)F)cc2)=N[C@H]1c1cccc(F)c1 199432940 VLHTXVAUDXTMDG-IBGZPJMESA-N 435.421 4.424 0 3 IIAF CCN(C(=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(N)c1)c1cccc(C)c1 9490174 HWPJBSCXDBPLFY-CTNGQTDRSA-N 442.563 4.029 0 1 IIAF CCCCn1nc(C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13761002 QAWLNXULQSSEGC-UHFFFAOYSA-N 430.512 4.216 0 1 IIAF CCOC(=O)N1CC[C@](Cc2ccncc2)(c2ccc(OC)c(OC3CCCC3)c2)C1=O 27328121 SMJWZBPNUICRQK-VWLOTQADSA-N 438.524 4.281 0 1 IIAF COc1cc2c(cc1OC)C(C)(C)CO[C@@H]2CCN1CCN(c2ccc(F)cc2)CC1 27895544 YYWXYJYKZSQSNO-JOCHJYFZSA-N 428.548 4.404 0 1 IIAF Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cccc2n1 28887246 SHPCYESCSNRVRW-UHFFFAOYSA-N 449.526 4.347 0 1 IIAF C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H]1CCc2ccccc2C1 38347084 MLYQDOZQEYXGTC-YADARESESA-N 428.532 4.058 0 1 IIAF Cc1nc(C(=O)NC2CCN([C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)co1 72101793 SQCZCFGNKKSCEU-OAQYLSRUSA-N 444.457 4.381 0 1 IIAF O=C(O)[C@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 82069404 IDYLIWPWVOXMTL-VIFPVBQESA-N 436.308 4.316 0 1 IIAF CCOc1ccc(CCNc2ncc(C(=O)N3CCCC3)c(-c3ccco3)n2)cc1OC 82142727 KYVKXUFZDLDWOE-UHFFFAOYSA-N 436.512 4.035 0 1 IIAF CCCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 142865318 DZHMUTRXZUQXJQ-WIYYLYMNSA-N 441.424 4.423 0 1 IIAF Cc1ccc2cnccc2c1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 205731011 LHEOWNKLIIFUNR-UHFFFAOYSA-N 438.534 4.331 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299886470 XFRLXQYMRBYBAW-FKEBYFGASA-N 442.943 4.250 0 1 IIAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(F)c(Br)ccc3[nH]2)cc1 586940249 YCFDSRFFNTVHNM-JTQLQIEISA-N 426.311 4.208 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)Sc4ncccn4)[nH]c3c2)cc1 586963718 NVDVQQITCJJYAP-CYBMUJFWSA-N 441.538 4.016 0 1 IIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(C(=O)O)cc3[nH]2)ccc1Cl 586964197 YFGPGXBRACTMCS-UHFFFAOYSA-N 441.900 4.046 0 1 IIAF Fc1ccc(I)cc1-c1nc2c(F)cnc(Br)c2[nH]1 587182044 CFZCBTUQLAOIAF-UHFFFAOYSA-N 435.997 4.270 0 1 IIAF Clc1cc(Br)c2[nH]c(-c3nccnc3I)nc2c1 587186820 VSUOPKYNXYFNLK-UHFFFAOYSA-N 435.450 4.040 0 1 IIAF O=C(N[C@@H](Cc1nc2ccc(SC(F)(F)F)cc2[nH]1)C(=O)O)OCc1ccccc1 587204540 ZSSOJHWYGNIVGH-HNNXBMFYSA-N 439.415 4.097 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(CCCS(=O)(=O)c3ccccc32)[C@H]1c1ccc(F)cc1 587372126 DWZPQXRORUOMSE-LADGPHEKSA-N 438.476 4.353 0 1 IIAF CC(=O)Nc1cccc([C@@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587572135 OALPPFWEJGEJNB-CUVBYSPASA-N 444.487 4.283 0 1 IIAF COC(=O)c1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n2c(C=O)cccc12 587770385 QBUKSTHDIKXCIG-GIPWTMENSA-N 445.288 4.064 0 1 IIAF CCOC(=O)C[C@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587804327 AWEDNEWFDKEYNU-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF CC(C)S(=O)(=O)c1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587849994 NVAXLOPEASJQGU-BLVKFPJESA-N 426.351 4.394 0 1 IIAF FC(F)(F)c1cccc(-n2cc(CN3CCCN(c4noc5ccccc45)CC3)nn2)c1 653702416 JDINZWCSNULZJP-UHFFFAOYSA-N 442.445 4.140 0 1 IIAF C[C@@H]1CCC[C@H](N2CCC3(CC2)c2scnc2C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)C1 963136528 FZIBGWKKBQMUDO-RYRKJORJSA-N 449.617 4.259 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCC(=O)O)c1[C@H]1NCCc2ccc(O)cc21 963339992 DKIHPGDBHHNOPD-NRFANRHFSA-N 443.956 4.011 0 1 IIAF CC(=O)Oc1cccc([C@]2(c3ccc(C)c(C)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963553039 QRGNHNJVZZOXHW-WNCULLNHSA-N 445.515 4.134 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CCNC[C@@H]1C(F)F 1772580116 BJCGJVZHVQWYCP-QGZVFWFLSA-N 434.393 4.039 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)nc(COc1ccccc1)n2CCN1CCOCC1 1772615584 MRRDRXNOXRPUER-UHFFFAOYSA-N 432.524 4.219 0 1 IIAF O=C(C1CCN(c2cc(Oc3ccc(F)cc3)ncn2)CC1)N1CCc2ccccc2C1 1772639546 KBBHBEKHMTVLSZ-UHFFFAOYSA-N 432.499 4.209 0 1 IIAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3cccc(F)c3)C2=O)cc(OC)c1OC 1857552083 AICKKXMNZMCTDJ-DBJUCQNNSA-N 425.456 4.097 0 1 IIAF Oc1ccc(-c2nc3ccc(N4CCC(N5CCCC5)CC4)nn3c2-c2ccncc2)cc1 1857572061 HCMPPZDSFCAMPR-UHFFFAOYSA-N 440.551 4.229 0 1 IIAF COc1cc2c(cc1OC)-c1nc3ccc(F)cc3c(NCCCN3CCOCC3)c1C2 1857604415 XGUFTDMSQIFBKL-UHFFFAOYSA-N 437.515 4.097 0 1 IIAF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@H](O)CC3=C[C@@H](O)[C@]12O 2356616244 SYIBODKBOJFRIS-ZZFXBQFLSA-N 446.672 4.469 0 1 IIAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNCCN(C)C)C=C3C)o2)cc1 2356778024 KIDBTOYAPBICSU-XJUOHMSHSA-N 426.605 4.294 0 1 IIAF CC(C)C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N21 1656509 LFLATYJCVQVKIN-VXNXHJTFSA-N 440.547 4.231 0 1 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)NCCc2ccccc2F)cc1 4075619 VMJCCOPCZIBMJN-ILBGXUMGSA-N 431.511 4.342 0 1 IIAF COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H]2C[C@H](C(C)C)C(=O)O2)C(C)C)ccc1OC 34630857 KCUIZDBXYKOADQ-KGSLCBSSSA-N 435.605 4.230 0 1 IIAF COc1cccc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1 40893294 OUVKIGKEIWFBJL-UHFFFAOYSA-N 426.527 4.455 0 1 IIAF O=C(Nc1ccc(O)cc1)c1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1 40913925 YEMINPRKZXPXRI-UHFFFAOYSA-N 431.492 4.103 0 1 IIAF CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2ccc(O)cc2C1 43017398 RPRMJDRFAFJTHY-AREMUKBSSA-N 446.639 4.261 0 1 IIAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)c1cccnc1Oc1ccccc1 82198985 RWVIXRCRUBZKRM-RBBKRZOGSA-N 439.556 4.190 0 1 IIAF C[C@H]1CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccccc5)c4)cc3n2[C@H]1C 117690404 LZCWQKSZGMFDDP-IRXDYDNUSA-N 427.508 4.079 0 1 IIAF O=C(N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1)[C@@H]1CCCO1 166871566 GXOSTSAHJYMENX-VWNXMTODSA-N 431.536 4.465 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cc(C)ccc1F 203329371 BJJHKCMAJGNGJI-IBGZPJMESA-N 426.419 4.290 0 1 IIAF Cc1ccc(-c2noc(C3CC4(CC(=O)C4)C3)n2)cc1NC(=O)c1cnc2ccccn12 206114072 XHGVWDXFZUEHRV-UHFFFAOYSA-N 427.464 4.172 0 1 IIAF CC(=O)Oc1cc2c(c3c1C[C@@]1(O3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]31C)COC2=O 238771258 PJESPSIKOWXXBQ-NPLIUXFCSA-N 428.525 4.189 0 1 IIAF COc1cc2c(cc1NS(=O)(=O)c1cccc(Cl)c1Cl)[nH]c(=O)n2C(C)C 299840224 WBDQWOOWNCTXGC-UHFFFAOYSA-N 430.313 4.027 0 1 IIAF N[C@H]1CC[C@H](Nc2ccc3ncc(-c4ccc(Nc5ncc(F)cc5F)cc4)n3n2)CC1 299849790 XDOBKQCZJIPQSI-QAQDUYKDSA-N 435.482 4.495 0 1 IIAF COc1cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1Cl 587170064 NJFVMBAUYRXKPZ-HXUWFJFHSA-N 445.903 4.432 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2c(Br)cnc(Cl)c2[nH]1)C[C@H]1CCCO1 587196904 YVZFJQPUEBZKJB-SNVBAGLBSA-N 445.745 4.290 0 1 IIAF COc1ccccc1CNC(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335516 JVYXAGFHGBKMPL-RSXGOPAZSA-N 449.478 4.364 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)CC2=O 587482738 KASLSMXSEUJLIU-NRFANRHFSA-N 441.572 4.068 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(C(F)(F)F)cc12 587717062 WRDFUWBRLXNDKO-QPFGOUBPSA-N 429.211 4.337 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(F)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587724653 KSCKDSQSPCPMRW-DGIBIBHMSA-N 428.248 4.207 0 1 IIAF CCOc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O 587800073 FITJHGJOQJXZHC-JEOXALJRSA-N 438.293 4.074 0 1 IIAF CCCS(=O)(=O)c1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587851011 UFGNYZQZHIHCJL-BUXKBTBVSA-N 426.351 4.396 0 1 IIAF Cc1ccsc1[C@]1(CCCC(=O)O)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962661635 HZFIMKMOPZYXHF-BJKOFHAPSA-N 438.549 4.202 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cc(C34CC5CC(CC(C5)C3)C4)n[nH]2)N1 962969538 FUTNKFGFLOMARC-KCQNFPLOSA-N 447.913 4.497 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21c2ccccc2C[C@H]1CN 963862959 LCZNLMZVUCHHCV-OUDXUNEISA-N 436.552 4.006 0 1 IIAF O=S(=O)(NCC1CCOCC1)c1ccc(N[C@@H]2C[C@H]3CC[C@H]2C3)cc1C(F)(F)F 1772571436 HILMQIKQSRPXBZ-RLFYNMQTSA-N 432.508 4.011 0 1 IIAF C[C@]1(Nc2ccc(C(F)(F)F)cn2)CCC[C@H]1NC(=O)c1ncccc1-c1ncccn1 1772618136 IMHKGWNNBCVUBB-IERDGZPVSA-N 442.445 4.106 0 1 IIAF CC(C)(C(=O)NCCOc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 1857548067 QJPFRMREDNQJLJ-UHFFFAOYSA-N 449.878 4.106 0 1 IIAF Cc1ccc(CNC(=O)c2cccc([C@H](C)Oc3ccnc(NN4CCOCC4)c3)c2)cc1 1857747745 WSVHAALEDZEQMN-FQEVSTJZSA-N 446.551 4.119 0 1 IIAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@]1(O)c3ccc(O)c(CC=C(C)C)c3O[C@@H]1O2 2356784773 PZMHPFDAYXPEDT-LOSJGSFVSA-N 438.476 4.002 0 1 IIAF COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1 36384291 WDKSKDNMDFEBSJ-PGRDOPGGSA-N 438.474 4.005 0 3 IIAF CCOC(=O)C[C@@H]1Nc2ccccc2[C@@]12CCc1c([nH]c3ccccc13)[C@@H]2C(=O)OCC 5597127 GUADCCGSSHGVIH-SYVJQLTCSA-N 432.520 4.446 0 1 IIAF CN(C)C(=O)[C@H]1[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@]1(C)Oc1ccc(Cl)cc12 13497243 PINDIICJUTUIRU-HLIPFELVSA-N 436.364 4.242 0 1 IIAF C[C@H]1CN(C(=O)c2ccc(-c3cncs3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1 49033542 ORTRFLDHPXAUHU-INIZCTEOSA-N 430.533 4.278 0 1 IIAF COc1cc(C(=O)OCCCCCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O 49803632 LCXOWQVFSXNYSJ-UHFFFAOYSA-N 432.469 4.079 0 1 IIAF COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC 59149637 RONPUQMRCFZQLJ-UHFFFAOYSA-N 440.503 4.461 0 1 IIAF O=C(CCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)Nc1ccc(F)cc1 64559464 WMRVXDMDVMZLLT-UHFFFAOYSA-N 437.496 4.200 0 1 IIAF CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1 95921248 GLNFAHNABSNEAM-UHFFFAOYSA-N 437.403 4.126 0 1 IIAF in-vitro O=C(CN1[C@@H]2CCC[C@@H]1CC(NC(=O)c1ccco1)C2)Nc1ccccc1C(F)(F)F 100556959 BLBGNGWSVDTIKD-HZPDHXFCSA-N 435.446 4.052 0 1 IIAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)Cc2cccnc2)cc1 142126606 IZYWVVYABCOEGK-UHFFFAOYSA-N 436.515 4.442 0 1 IIAF CCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(Cc3ccccc3)c2=O)cc1 147106564 WATUUJQXPNZHHY-UHFFFAOYSA-N 442.471 4.184 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 169324654 LYRMWFOTQYRZNC-WRALFONMSA-N 432.451 4.140 0 1 IIAF CCOc1cc2c(cc1OC(C)=O)CC(=O)C[C@@H]1[C@@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 169327484 HGZOAMZNFYSFAH-LMKXHGHZSA-N 428.525 4.368 0 1 IIAF CCOc1cc(/C=C/c2nc3c(S)nc(S)nc3[nH]2)cc(Br)c1OC 586973977 AJLNJDOXWAMMDX-SNAWJCMRSA-N 439.360 4.271 0 1 IIAF CCOc1n[nH]c(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1Br 586979793 VGVFBZPZBDMIRY-UHFFFAOYSA-N 426.143 4.163 0 1 IIAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc(Br)nc3[nH]2)cs1 587019154 IYHXZAYLQPPHNU-UHFFFAOYSA-N 429.303 4.412 0 1 IIAF O=C(Nc1nc(Cc2nc3cccc(OC(F)(F)F)c3[nH]2)cs1)c1cccc(O)c1 587019872 RJARPWWRKRACPN-UHFFFAOYSA-N 434.399 4.467 0 1 IIAF COC(=O)c1cccc2nc([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c12 587032090 QZVKSCCDALXNJS-KYJZABPNSA-N 428.539 4.476 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cncc(Br)c3[nH]2)cc1 587041899 HNOSURZWPHHTRX-OAHLLOKOSA-N 433.331 4.007 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1 587087563 LLDBSSQWACZXLZ-UHFFFAOYSA-N 441.944 4.371 0 1 IIAF O=C(c1cc(F)cc(Br)c1)c1c(CO)oc2cc(Br)cnc12 587275662 DEIVGKDOWXPSTR-UHFFFAOYSA-N 429.039 4.215 0 1 IIAF C[C@]1(Cn2cc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587324757 UFYBRKUPWQXSIT-UYAOXDASSA-N 431.261 4.308 0 1 IIAF O=C(O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(F)cc2O1 587328429 AJQOROZFTSWELP-XUZZJYLKSA-N 436.366 4.286 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)C[C@@H]1F)CC2=O 587471704 MKANZZBXJJEPOS-URXFXBBRSA-N 427.472 4.429 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(OCc3cc(C(=O)O)no3)c1)CC2=O 587485992 SJFOLRAIAFTLCW-DEOSSOPVSA-N 437.448 4.491 0 1 IIAF CN(C)/C=C/[C@@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570077 HYRMYUJYPSCIQF-CFCYZMQDSA-N 431.444 4.053 0 1 IIAF CCCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc2nc(N)oc12 587577288 RVHZPDOVNAHISJ-UGKGYDQZSA-N 432.432 4.607 0 1 IIAF CCOC(=O)c1ccc(OCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587661280 WBMXQGYFHNKMJH-UHFFFAOYSA-N 446.434 4.099 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)COc3ccccc3)c(=O)c3ccccc23)c(O)c1 587667840 VBOZFNQXYITRAE-UHFFFAOYSA-N 443.503 4.335 0 1 IIAF CCOC(=O)C[C@]1(c2ccccc2OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587805341 FZZYGPGIFBMHNJ-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(CC(=O)c2ccccc2)N1 587826504 HQLNNCPGJQULIS-LRTDBIEQSA-N 434.305 4.456 0 1 IIAF Cc1ccc2c(c1)oc(=O)n2CCOc1ccnc2cc(OCCCN3CCCC3)ccc12 653747407 JWVCVFSQQYLWPI-UHFFFAOYSA-N 447.535 4.395 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2ccc(-c3ccncc3)cc2F)N1 962635885 KRERCJIVYFDAOJ-PXNSSMCTSA-N 432.373 4.475 0 1 IIAF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C[C@]5(CC[C@@]43C)NCCc3c(C(=O)O)cccc35)[C@@H]1CCC2=O 963135109 WTUUKPZIPKQUBJ-GSWSTLEDSA-N 449.591 4.229 0 1 IIAF Nc1cccc2c1CC[C@@]21c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963452472 XIPOLEACPMFLAV-HOFKKMOUSA-N 437.499 4.092 0 1 IIAF O=C1[C@@H](N2CC[C@H](c3ccc(O)cc3)[C@@H](F)C2)CCN1Cc1ccc(C(F)(F)F)cc1 1772643105 YALQZTSLSZMJHO-HKBOAZHASA-N 436.449 4.340 0 1 IIAF Cc1cn(C23CC(N=c4nc5n([nH]4)CCCC[C@@H]5c4cc(F)cc(Cl)c4)(C2)C3)cn1 1857534823 ZOYWVBKIJSBNDB-OSFYOIPJSA-N 426.927 4.057 0 1 IIAF Cc1cc(=O)oc2cc(OCCSC(=S)N3CCC(N4CCCCC4)CC3)ccc12 1857637835 WEZSRIHVUUPAKP-UHFFFAOYSA-N 446.638 4.449 0 1 IIAF Cc1nc(-c2cccc(Cl)c2)sc1COc1ccc(S(=O)(=O)CC(=O)O)cc1 1857640852 XFFZSQLJJASUQL-UHFFFAOYSA-N 437.926 4.209 0 1 IIAF O[C@@H]1c2cc(OC3CCCC3)ccc2OC[C@@H]1[C@@H]1COc2ccc3c(c2[C@H]1O)CCCO3 2356772882 LKAUYKAFNFCBNT-VCGCKCOWSA-N 438.520 4.117 0 1 IIAF O=C(NC1CC1)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCc2ccc(CO)cc2)O1 13634714 YJYRQWHMDULZNH-PGRDOPGGSA-N 447.453 4.407 0 3 IIAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCCC[C@@H]1C)[C@@H](c1cccs1)N(C)C2=O 2459425 ZURIZUWJNVXYNG-SZFUDVHCSA-N 428.554 4.077 0 1 IIAF Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 13491288 BHMZJUVAVWRNLN-QXMHVHEDSA-N 438.527 4.410 0 1 IIAF in-vivo CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1 27860126 JWNPHYQMHWXDFC-UHFFFAOYSA-N 436.903 4.268 0 1 IIAF Cc1ccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 38147525 TZARPZJTYSMAPS-NLJOTIRTSA-N 436.571 4.260 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1)C(=O)O 73138594 BQWMHBWBEWWNOR-HSZRJFAPSA-N 439.533 4.320 0 1 IIAF CC(C)N1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1 73275488 VOTBGEUXDNPCHH-UHFFFAOYSA-N 434.466 4.246 0 1 IIAF COc1cc2nc(NCc3cccc(C(F)(F)F)c3)nc(NC[C@@H](C)O)c2cc1OC 82129232 CQPIKXJMMJPHMH-GFCCVEGCSA-N 436.434 4.071 0 1 IIAF Cc1cccc(-c2nc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)ncc2C(=O)N2CCOCC2)c1 82145207 ACLIZTBCPIWPIK-TZEULACYSA-N 434.584 4.407 0 1 IIAF CC[C@@H]1Cn2c(c(NCC3CCCCC3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207667 POGLGKXHPCSSDA-OAQYLSRUSA-N 432.568 4.408 0 1 IIAF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCN(c2ccccc2)CC1 103176521 SEUKQAAZEVJXFG-VAWYXSNFSA-N 435.531 4.296 0 1 IIAF CCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CNCCO1 118584022 KHSCTMVMPMKLGB-AWEZNQCLSA-N 449.338 4.446 0 1 IIAF COc1ccc2nc([C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@H]43)[nH]c2c1 150322824 UNNGALKDEBMNHV-VABKMULXSA-N 440.459 4.286 0 1 IIAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC5)c4n3)nc2)CC1 169706791 JFFPDPOBHVQORV-UHFFFAOYSA-N 442.571 4.374 0 1 IIAF CC1=NC(C)=C(C(=O)OCCSc2ccccc2)[C@@H](C)[C@H]1C(=O)OC[C@@H]1CCCO1 169712618 IIOHAJDCNMPYGI-FYINFDKHSA-N 431.554 4.045 0 1 IIAF CCCOC(=O)[C@@H]1[C@H]2C(=O)C[C@@H](c3ccc(O)cc32)[C@H]1C(=O)OCCC[Si](C)(C)C 200070422 LKMPYIABNGXFSQ-OYNPSCLESA-N 432.589 4.003 0 1 IIAF Cc1nc(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)cs1 219181198 LYPXELVPVRSISV-VIFPVBQESA-N 441.866 4.427 0 1 IIAF Cc1c(NC(=O)c2ccccc2)nc2ccc(-c3cn(C)nc3-c3ccc(F)cc3)nn12 220873754 XFZNILJVSIYDCN-UHFFFAOYSA-N 426.455 4.497 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(C)c2)[C@]12C(=O)Nc1ccc(F)cc12 221605096 YSEOUPAPFYERDD-FXSPECFOSA-N 446.478 4.449 0 1 IIAF C[C@H]1c2ncnc(-c3ccn[nH]3)c2CCN1C(=O)c1ccc(F)c(C(F)(F)F)c1Cl 225937730 SMPHHQCMNYIOMY-VIFPVBQESA-N 439.800 4.438 0 1 IIAF Cc1cccc2nc(CCc3nc(-c4ccccc4)cn3CCC[C@H]3CCCNC3)nn12 261128546 KRGQBUKDHIKPLN-OAQYLSRUSA-N 428.584 4.466 0 1 IIAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 299883941 SFVNVTBWVMDBEE-QZTJIDSGSA-N 436.556 4.071 0 1 IIAF CCOc1cc2oc(=O)c(-c3nc4cc5c(cc4[nH]3)OCCO5)cc2cc1Br 587000560 QQHXYRJBTPRHCR-UHFFFAOYSA-N 443.253 4.269 0 1 IIAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587114931 ZRGYKDUQAAOJKC-LBPRGKRZSA-N 428.208 4.285 0 1 IIAF FC(F)(F)Oc1ccc2c(-c3nc4ncc(I)cc4[nH]3)n[nH]c2c1 587127400 SLZVSNJNUPWZKV-UHFFFAOYSA-N 445.142 4.004 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H](F)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587332871 DWDBKFSKNOWJMG-YDHSSHFGSA-N 431.435 4.218 0 1 IIAF COc1cc(O)cc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C[C@@H](c1ccc(O)cc1)O2 587409798 UILWNLKVXDUYCV-WIOPSUGQSA-N 433.460 4.382 0 1 IIAF COc1cc2c3c(c1)O[C@](CCCC(=O)O)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587416666 DYWRXAONRMXKDI-HRAATJIYSA-N 431.282 4.356 0 1 IIAF COC(=O)[C@]1(c2ccccc2COc2ccccc2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444758 UPVAGPWFSRGZGU-JIPXPUAJSA-N 444.483 4.399 0 1 IIAF CCCCNS(=O)(=O)c1ccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587481298 BCZXPWLHMWRVNH-QHCPKHFHSA-N 431.554 4.304 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587794951 WRXFFUKCFVWAKB-LAJNKCICSA-N 429.289 4.441 0 1 IIAF COc1ccc(C=O)cc1COc1cccc([C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)c1 962929265 IEDAFVWQMMMHAP-SANMLTNESA-N 444.531 4.024 0 1 IIAF CCC[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)NCCc1ccc(OC)c(OC)c1 1857616427 SWUWLQNCVJVTHB-HXUWFJFHSA-N 442.556 4.373 0 1 IIAF CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccn4)cn23)CC1 1857653959 PGVDDIONDGINLS-UHFFFAOYSA-N 445.954 4.381 0 1 IIAF CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NC[C@@H](C)C(C)(C)O 1911585411 KXIRRUKNVWVLHV-CQSZACIVSA-N 427.574 4.392 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2[C@H]1O 2356639106 FBBNBCYJERUAGT-NOCSJXEISA-N 431.661 4.338 0 1 IIAF Cc1ccc(CNC(=O)OC(C)(C)C)c(/C=C/S(=O)(=O)NCc2ccc(F)cc2)c1 96020282 SWTDRQQGDCEPMD-VAWYXSNFSA-N 434.533 4.249 0 3 IIAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4310617 VHUOTQSVAIQBDR-JHVJFLLYSA-N 437.943 4.230 0 1 IIAF CN1C(O)=C(C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O 13605521 MVNQQZTYQNXAOZ-UHFFFAOYSA-N 433.700 4.146 0 1 IIAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C(=O)CN1Cc1ccco1 16032624 WSHCYRJRTGRFBH-QPPBQGQZSA-N 445.906 4.299 0 1 IIAF biogenic CN(C)CCCOc1cc(C(=O)Nc2cccc(-c3cnco3)c2)n(Cc2ccccc2)n1 26028958 FILFKCHWOFVBCB-UHFFFAOYSA-N 445.523 4.169 0 1 IIAF Cn1ccnc1S(=O)(=O)CCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 27299059 QQSXANKLBSHBIH-UHFFFAOYSA-N 438.578 4.433 0 1 IIAF Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2cccc(OC(F)(F)F)c2)o1 28571469 BNRFCNNNVLUTOS-UHFFFAOYSA-N 431.378 4.119 0 1 IIAF O=C(OCc1ccccc1)N1CCC(CNc2nccc(-n3cnc4ccccc43)n2)CC1 33965691 BCJIOYLNHXGGCZ-UHFFFAOYSA-N 442.523 4.276 0 1 IIAF COC(=O)COc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1 49112212 JTNRUVDDTQIJPD-SANMLTNESA-N 446.455 4.477 0 1 IIAF Cc1cn2c(n1)COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2 64503413 HEHHNIMMUJHLIO-UHFFFAOYSA-N 439.563 4.294 0 1 IIAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccccc2n1C1CCOCC1 64512892 PJHOTDYSRPDAKE-UHFFFAOYSA-N 435.543 4.077 0 1 IIAF COc1ccc(Oc2nc(NCc3ccco3)nc(N3CCc4ccccc4C3)n2)cc1 82066689 FVTCFODWMROLLU-UHFFFAOYSA-N 429.480 4.440 0 1 IIAF O=C(c1ccc2c(c1)OCO2)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21 95878142 GCFZNSLNWOZTEF-SWHJIRTISA-N 446.478 4.211 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccncc5)c4)ccc31)[C@@H]1CC[C@H](C2)N1 96175268 ZSXPAIDBZNOFOK-GCJKJVERSA-N 429.545 4.422 0 1 IIAF O=C(N[C@H]1[C@@H]2CN(CCc3ccc(Cl)cc3)C[C@@H]21)[C@@](O)(c1ccccc1)C1CCCC1 101118423 WIGQKFVEAHKPIL-DDRRAVBJSA-N 438.999 4.007 0 1 IIAF COc1ccc([Si](C)(C)c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccccc1 210377745 IELNRJJCFQRPCG-UHFFFAOYSA-N 438.596 4.123 0 1 IIAF Cc1cc(N2C(=O)c3nn(C(C)C)c(C)c3[C@@H]2c2ccc(F)cc2F)cn2c(C)nnc12 261096496 FMJBUHAFPYWEKA-NRFANRHFSA-N 436.466 4.460 0 1 IIAF CCOC(=O)[C@@H]1CCCN([C@H](CCN2CCOCC2)c2ccc(Cl)c(Cl)c2)C1 299824814 XIYLELDHKGRFPU-YLJYHZDGSA-N 429.388 4.032 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccc(Cl)nc2[nH]1 587107837 MMRQMOSQJLFQOV-GFCCVEGCSA-N 430.839 4.156 0 1 IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(Br)nccc2[nH]1 587181125 NCIJGHBKHRGBIL-SSDOTTSWSA-N 446.090 4.160 0 1 IIAF CC[C@@H](c1nc2cc(Cl)nc(Cl)c2[nH]1)n1cc(I)c(C)n1 587186491 YNWNHGACJOROGW-VIFPVBQESA-N 436.084 4.374 0 1 IIAF CN(C)c1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)nc1 587195529 WTGFQQBXKVBOKA-UHFFFAOYSA-N 427.917 4.145 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(OC)c(O)c(Cl)c1Br)[C@@H](C2)C3=O 587414070 ROCCWSYPNAQFEC-XTZNXHDOSA-N 425.662 4.314 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(COC3(CCN(C(=O)OC(C)(C)C)CC3)C1)CC2=O 587477962 YJFAHJKXOSRFBQ-XMMPIXPASA-N 431.529 4.239 0 1 IIAF C=CN1CC[C@@H]([C@]2(c3cc(OC)cc(OC)c3)CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587515297 RVOPMBSKLWXPAH-YIXXDRMTSA-N 447.531 4.435 0 1 IIAF Cc1[nH]c2ccc(F)c(Cl)c2c1N1C(=O)c2ccccc2N/C1=C/N1CCOCC1 587631532 DUSHJWYLQDAXGL-PDGQHHTCSA-N 426.879 4.472 0 1 IIAF CCOc1ccc([C@]2(/C=C\C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587802445 SAWBROACXLKHAJ-GNTLYWEZSA-N 434.305 4.406 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C[C@@H]1Oc2ccccc2NC1=O 587866075 DNDHUEIRCGYBPX-SFHVURJKSA-N 445.397 4.398 0 1 IIAF Cc1cc2ncn(CCc3nc(-c4ccc(N(C)S(C)(=O)=O)cc4)cs3)c2cc1C 587923743 JKWRYPMXOLESIF-UHFFFAOYSA-N 440.594 4.415 0 1 IIAF CN1CCN(c2ccc(-n3c(O)cc(-c4ccccc4)c3O)cc2Br)CC1 587935236 CXMBBKKRZOTIDX-UHFFFAOYSA-N 428.330 4.070 0 1 IIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(c1cccnc1)[C@@H]1CCCNC1 961781349 XGDZYYSUPWHTAV-JIPXPUAJSA-N 448.611 4.476 0 1 IIAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)c3cccc(F)c3CCN2[C@@H]2CCSC2)cn1 962694773 FCXONUNWDMWGJF-QRWLVFNGSA-N 441.494 4.171 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccccc1)(c1cc3cc(C(=O)O)ccc3o1)NCC2 962924802 MCELECCJMICPCZ-MHZLTWQESA-N 440.499 4.270 0 1 IIAF CNC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)ccc2Cl)n(-c2ccccc2)n1 1772576113 KYGZKMOSMNJZRQ-UHFFFAOYSA-N 449.873 4.339 0 1 IIAF COc1ccc(/C=C/c2nc3ccc(Cl)cc3c(=NCCCN3CCOCC3)[nH]2)cc1 1857561490 WBJBWRASITZUHR-BJMVGYQFSA-N 438.959 4.018 0 1 IIAF COc1ccc2nc(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)[nH]c2c1 1911583194 GRSFOCZBURPNMY-UHFFFAOYSA-N 440.550 4.484 0 1 IIAF O=C(NCc1cccc(Cl)c1)c1cnc(N2CCN(Cc3ccccc3)C2=O)s1 205215402 GFZDGMNXBSUDDR-UHFFFAOYSA-N 426.929 4.169 0 3 IIAF O=C(O)CCCC[C@@]1(c2ccccc2)CC(=O)[C@H](SCCc2ccccc2)C(=O)O1 13766513 MPQWPXGZMKWUCE-UPVQGACJSA-N 426.534 4.387 0 1 IIAF COc1cccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)c1 40895483 TZUWKNVIHYYXEO-UHFFFAOYSA-N 436.475 4.198 0 1 IIAF O=S(=O)(Nc1nc(NCCc2ccccc2)nc2c1CCCC2)c1ccc(Cl)cc1 64512413 JQZCAJFXIUZWDM-UHFFFAOYSA-N 442.972 4.464 0 1 IIAF Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CN(C)C)c2)c1 66066407 VUSNQNNIKGYUQC-UHFFFAOYSA-N 449.580 4.138 0 1 IIAF O[C@@H](CNCCNC1CCCC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72178727 XWXQZTOXODRRBR-INIZCTEOSA-N 435.412 4.428 0 1 IIAF COCCn1c(-c2cccnc2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189657 WADQBTZTHSWOSC-UHFFFAOYSA-N 443.338 4.496 0 1 IIAF CCOC(=O)c1c(-c2cccc(OC(F)(F)F)c2)[nH]c2cc(OC)c(F)cc2c1=O 95553420 SBAXHWFKTZPHOW-UHFFFAOYSA-N 425.334 4.418 0 1 IIAF COC(=O)N1CCc2cc(-c3csc(NC(=O)c4cc(OC)cc(OC)c4)n3)ccc21 95755320 KWSPRHHPERYLPT-UHFFFAOYSA-N 439.493 4.209 0 1 IIAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1 95873933 WOJCQJMIKTWWOL-OYUWMTPXSA-N 441.575 4.122 0 1 IIAF COc1ccc2[nH]c(N3CCC4(CCCN(Cc5c[nH]c6ccccc56)C4=O)CC3)nc2c1 96173197 VWNWGZFSBMMYSN-UHFFFAOYSA-N 443.551 4.462 0 1 IIAF C[C@H]1CCCCN1CCCNCCc1ccc(CCNCCCN2CCCC[C@H]2C)cc1 143751311 IWKUBIIXXOUKOQ-WMPKNSHKSA-N 442.736 4.480 0 1 IIAF COc1cc(CCOC(=O)c2sc3ccccc3c2OC2CCNCC2)cc(OC)c1 169307392 QQHYQLNXKKHLDE-UHFFFAOYSA-N 441.549 4.449 0 1 IIAF Cc1cccc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1 225981637 KIOIPXDIXCSINP-GFCCVEGCSA-N 435.837 4.402 0 1 IIAF CC[C@@H](C)C(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@]23CC[C@@](C)(C(=O)O2)[C@@]13C 238777747 ZZZDJMVVZLCUCQ-RWAWKWKPSA-N 444.524 4.354 0 1 IIAF Cn1c([C@H](Cc2ccccc2)NC(=O)[C@H]2CC[C@H](CN)CC2)cc(-c2ccccc2)cc1=O 299861729 IRKWCSMQYPFVMA-RSEQLOHWSA-N 443.591 4.217 0 1 IIAF O=S(=O)(c1cc(-c2nc3cc(F)cnc3[nH]2)ccc1Cl)N1CCc2ccccc21 586956923 ZLJHEXGTZNXNNP-UHFFFAOYSA-N 428.876 4.169 0 1 IIAF Cc1cc(Br)cc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c12 587204179 VLECTQNSMZLITI-HNNXBMFYSA-N 432.274 4.076 0 1 IIAF O=C(c1ccc(F)c(Br)c1)c1c(CO)oc2cc(Br)cnc12 587276478 QRGNBGDXEYTEHW-UHFFFAOYSA-N 429.039 4.215 0 1 IIAF COC(=O)C[C@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351086 MFJXPEKUIMDIBB-ILBGXUMGSA-N 436.435 4.357 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CSc1ncc(CO)n1C)(c1ccc(Cl)cc1)O2 587411457 ZZENASZDHHOSSR-JOCHJYFZSA-N 443.956 4.109 0 1 IIAF CCOc1ccc(NCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587655808 FRMMGXUKDXVJGF-UHFFFAOYSA-N 435.430 4.493 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)ccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587731323 LIBJHZWZYOWDAV-YBTHPKLGSA-N 440.284 4.077 0 1 IIAF Cc1cc2cc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c3nnnn3c2cc1C 587794620 NKCHCMJRMANRIV-MPBGBICISA-N 440.320 4.420 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@@](CC(C)(C)C(=O)O)(c1ccc3ccccc3c1)NCC2 962930114 KJABUMFAZAOFDV-HHHXNRCGSA-N 430.548 4.432 0 1 IIAF CCCc1ccc([C@@]2(CCCC(=O)OCC)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962934238 WRNIZPXPZHBPBM-HHHXNRCGSA-N 436.596 4.464 0 1 IIAF COc1ccc(C[C@H](C)[C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963150700 SAATWXTUBMTEJM-DOPJRALCSA-N 432.542 4.318 0 1 IIAF CN1CCc2c(C3=CCN([C@H]4C[C@@H](C(=O)O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772579835 OENASJRTBQBGKH-MAEOIBBWSA-N 446.526 4.314 0 1 IIAF CNCCNc1cc2c(cc1F)c(=O)c(C(=O)O)cn2Cc1ccc(-c2ccccc2)cc1 1857571225 XBQQFCIUUGCZSA-UHFFFAOYSA-N 445.494 4.185 0 1 IIAF Cc1cc2ncccc2cc1[C@H](C)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21 1857607385 DONFIWAAXBRKAI-AWEZNQCLSA-N 426.455 4.197 0 1 IIAF COc1ccc2oc(C(=O)NCCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1 1857653101 PPHUUQGGAWURKS-UHFFFAOYSA-N 434.536 4.224 0 1 IIAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OCC=Cc4ccccc4)[C@@]2(C)[C@@H]1O)C(C)(C)O3 2356490982 BFDBVGLITSPRSU-AFZWUQOXSA-N 428.569 4.381 0 1 IIAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@@H](CC(=O)NC2CCCC2)C1 61923425 BUAHSJKIVGWBDV-OAQYLSRUSA-N 443.632 4.317 0 3 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1 4055940 AJVSQUYWYCOXKR-FIXSFTCYSA-N 434.923 4.152 0 1 IIAF CC(=O)c1cc2c(cc1NC(=O)c1c(C)nn(-c3ccc(C)cc3)c1-n1cccc1)OCO2 8592161 MHROZQRTCQTGLK-UHFFFAOYSA-N 442.475 4.463 0 1 IIAF O[C@@H](c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1 13473856 UGKMIYGDPWUKLG-FQEVSTJZSA-N 439.312 4.418 0 1 IIAF COc1cccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)c1 13608788 KOJQTECQJQQSSZ-NSCUHMNNSA-N 434.367 4.110 0 1 IIAF CC(C)=CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@H](C)CO 14711668 ZKKGYEOMZNZTOJ-WBPRFABPSA-N 442.508 4.359 0 1 IIAF biogenic CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN)C1CCCCC1 28822782 FCKYGPKVIITXMO-UHFFFAOYSA-N 439.585 4.104 0 1 IIAF COc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 28959618 QJDICFDTWUXVNF-FCHUYYIVSA-N 442.003 4.121 0 1 IIAF C[C@@H](C(=O)N[C@@H](C)c1ccccc1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 40619783 CDCUNFFVHNXVSW-LLJLJFOGSA-N 441.531 4.001 0 1 IIAF CC(=O)c1ccc2c(c1)N(C(=O)CN1C(=O)c3ccccc3C1=O)c1ccccc1S2 45283470 VEFSTLNWPSLKPU-UHFFFAOYSA-N 428.469 4.315 0 1 IIAF Cc1c(F)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73196642 QXXIXKDUAXYZDQ-RMKNXTFCSA-N 432.503 4.154 0 1 IIAF CCOC(=O)[C@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 82155514 QUKUVQDICLTNQE-VIFPVBQESA-N 441.962 4.430 0 1 IIAF O=C(Nc1ccc(-c2nnc(NCCCN3C[C@@H]4CC[C@H]3C4)o2)cc1)c1ccccc1F 84632317 ZZEZKGRHVIQWTI-APWZRJJASA-N 435.503 4.414 0 1 IIAF O=C(c1ccccc1)c1ccc(-c2cc(C(=O)O)c3cnn(Cc4ccncc4)c3n2)cc1 95585710 PTCVSDDJAQNAKH-UHFFFAOYSA-N 434.455 4.471 0 1 IIAF in-vitro CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cc1cnc[nH]1)c1ccc(C(C)(C)C)cc1 95595017 PNYFANHFRIRPHY-QHCPKHFHSA-N 447.583 4.334 0 1 IIAF COc1ccc(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115732631 MXROGMSGJCMKDA-UHFFFAOYSA-N 445.924 4.438 0 1 IIAF Cc1ccc(-c2cc(NC(=O)c3cnn4cc(Cl)cnc34)n(-c3ccc(C)cn3)n2)cc1 143370180 STMQZVWBIKOEII-UHFFFAOYSA-N 443.898 4.500 0 1 IIAF CC(=O)N[C@H](C)CCc1ccc(C2CN(c3ncc4nc(-c5ccccc5)oc4n3)C2)cc1 149633609 RWSSIJDTANCAHU-QGZVFWFLSA-N 441.535 4.346 0 1 IIAF C[C@H](NC(=O)c1ccon1)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709532 RODREPZZLKXEKZ-JTSKRJEESA-N 448.523 4.007 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(C(F)F)cc2)cn1 221910123 RJYKUROAIMWHTJ-GDZNZVCISA-N 446.433 4.456 0 1 IIAF C[C@@H]1CN[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@]2(O)C1 255287026 ZHFCFFSSVSIEIR-RPLMJJSFSA-N 431.661 4.338 0 1 IIAF O=[P@](O)(Oc1ccccc1)C(O)(Cc1ccccc1)[P@@](=O)(O)Oc1ccccc1 473118037 KJDUXEIUICFKFU-UHFFFAOYSA-N 434.321 4.404 0 1 IIAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c(C(=O)O)cc(F)cc4[nH]3)cc2)c1C 586946960 GNSPECMTOJMNNL-UHFFFAOYSA-N 439.468 4.485 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(C(=O)N(C)C)cc3[nH]1)N2 587030806 ILFQQFHCVHYDSP-RGZVIEDOSA-N 441.582 4.392 0 1 IIAF FC(F)c1c(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cnc2ncnn12 587127869 CEGVOXGVYPBQFE-UHFFFAOYSA-N 449.137 4.266 0 1 IIAF O=C(N[C@H](Cc1nc2ccc(OCc3ccccc3)cc2[nH]1)C(=O)O)OCc1ccccc1 587202399 HXNZKWKUWWOQHR-JOCHJYFZSA-N 445.475 4.064 0 1 IIAF CC(C)(C)[C@H](N)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587257412 ACSRRFPGKNFUAY-MRXNPFEDSA-N 426.464 4.428 0 1 IIAF CC(=O)NCCc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587339150 RKCYPTNCPWEHAM-RSXGOPAZSA-N 433.479 4.484 0 1 IIAF C[C@@]1(c2ccccc2NC(=O)CCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577020 IZAWUVSWQXKYAQ-DHLKQENFSA-N 447.443 4.073 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(Cl)ccc2OCC(=O)O)N1 587692063 AQKLZYXRHDHSRC-LZVRBXCZSA-N 428.685 4.329 0 1 IIAF CCOC(=O)C(C)(C)[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587704996 KGNXLTBSCYMDNK-JDNHERCYSA-N 426.248 4.469 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(OC(F)(F)F)ccc12 587719372 LGRZBENDKCBRIB-QPFGOUBPSA-N 445.210 4.217 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587763090 HXKFQZGFDREQNQ-GTNSWQLSSA-N 438.341 4.340 0 1 IIAF Nn1c(SCc2cc3ccccc3n(-c3ccccc3)c2=O)nnc1-c1ccccc1 957861891 JBMPQHPHDXQGLV-UHFFFAOYSA-N 425.517 4.255 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](c2cccc(F)c2)(c2ccccc2CN2CCCC2)N1 962897966 DREZCKSBTTWKCP-IGKIAQTJSA-N 448.513 4.451 0 1 IIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](Cc2ccccc2Br)(C2CC2)N1 963225074 JETYNRBPPQWVIK-GGAORHGYSA-N 437.337 4.444 0 1 IIAF COc1cc2c(cc1OCCCC(=O)Nc1ccc3c(c1)CCC3)N=C[C@@H]1CCCN1C2=O 1857550238 PVIVNTSMCOJWSB-FQEVSTJZSA-N 447.535 4.302 0 1 IIAF NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)cc1 1857751919 SNPCNWBLUGENHG-UHFFFAOYSA-N 435.911 4.194 0 1 IIAF COC(=O)c1nc(-c2nc(CCNC(=O)OC(C)(C)C)sc2Cl)sc1Cl 1634791 NLWVHQUPHDAZJC-UHFFFAOYSA-N 438.358 4.427 0 1 IIAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCN(CC)CC 4205612 IXGSJQLCTKZJCU-FYYLOGMGSA-N 443.975 4.289 0 1 IIAF C[C@](O)(COc1ccccc1)c1ccc2c(c1)CN(Cc1ccc3nsnc3c1)CCO2 11910235 URAFYWHPTQPGQK-VWLOTQADSA-N 447.560 4.372 0 1 IIAF O=C(O)Cc1ccccc1OCC[C@H]1Oc2ccccc2N(Cc2ccc(F)cc2)C1=O 12358458 KDMDGOQIQZXYBU-HSZRJFAPSA-N 435.451 4.216 0 1 IIAF COc1cc2[nH]c(-c3ccc4c(c3)[C@@H](N(C)C(C)=O)CC4)cc(=O)c2cc1-c1cnco1 13487613 WRHJLXLGYDLCIC-QFIPXVFZSA-N 429.476 4.324 0 1 IIAF COc1ccc(C=C2OC(=O)[C@H](Cc3cc(Cl)c4c(c3)OCO4)[C@@]2(O)C(C)C)cc1 17140306 YYPUQBCQRSMSKU-SBUREZEXSA-N 430.884 4.221 0 1 IIAF biogenic O=C(c1ccccc1)N1[C@@H]2[C@@H]3CC(OCc4ccccc4)(OCc4ccccc4)[C@@H](O3)[C@@H]21 17210348 NIPWFCUUSJBQEE-SBERVWBBSA-N 427.500 4.181 0 1 IIAF COc1cc(C[C@H](C)N(C)Cc2ccccc2)c(OC)cc1I 26016292 VUTIOUDXJLIQDY-AWEZNQCLSA-N 425.310 4.371 0 1 IIAF CCCCCCc1ccc(/C=C/C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1 28007973 PWEJTHONIDHCLI-IBUXMESJSA-N 433.512 4.487 0 1 IIAF CCc1ncnc2cc(OC[C@H](O)CNC(C)(C)Cc3cc4ccccc4[nH]3)c(OC)cc12 28127710 BHILSLXDFGXTIZ-LJQANCHMSA-N 448.567 4.033 0 1 IIAF CN(C)C(=N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1 40406939 NTATYANFBIDWNW-UHFFFAOYSA-N 427.917 4.188 0 1 IIAF Cc1cc(-c2csc(NC(=O)Cc3cccc4c3C(=O)N(C)C4=O)n2)ccc1Cl 49037109 LUBDIXHYIRNPIQ-UHFFFAOYSA-N 425.897 4.179 0 1 IIAF O=C(Nc1ccc(F)nc1)C1=C(c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)CCC1 58591034 QNHVQEHQTFEODG-UHFFFAOYSA-N 444.474 4.184 0 1 IIAF NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 73162628 IWDLRGADTXVFSB-MRXNPFEDSA-N 440.915 4.107 0 1 IIAF Cc1ccccc1CNc1ncnc2c1nc(-c1cccnc1)n2CCN1CCCCC1 82180220 LDYBIOXOJQMZMR-UHFFFAOYSA-N 427.556 4.295 0 1 IIAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1O)OCO3)[C@H](OC(C)=O)[C@H](C)[C@H](C)C2 85954159 SDLRHFQILAEGGK-JWCBKOKGSA-N 444.480 4.246 0 1 IIAF biogenic CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cc1cnc[nH]1)c1ccc(C(C)(C)C)cc1 95595018 PNYFANHFRIRPHY-HSZRJFAPSA-N 447.583 4.334 0 1 IIAF CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ncc(Cl)c(=O)[nH]2)c1 96273766 ZWCYAHOOGVDPET-UHFFFAOYSA-N 434.901 4.073 0 1 IIAF CC[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 141478834 YUBVZVKMEKNULT-KGLIPLIRSA-N 443.523 4.299 0 1 IIAF CCn1nccc1-c1cnn2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)[nH]c12 142744884 WHSLVXYLEHCHKV-UHFFFAOYSA-N 437.809 4.168 0 1 IIAF Cc1onc(-c2cccc(Cl)c2)c1COc1ccc(C(=O)NC2CCOCC2)cn1 142961926 YMLQPPVUBPVWMN-UHFFFAOYSA-N 427.888 4.186 0 1 IIAF FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nc2ccoc12 167596967 WHFIWINTCCNYQZ-UHFFFAOYSA-N 427.814 4.431 0 1 IIAF Cc1ccccc1Nc1ccc(=O)n(Cc2ccccc2NC(=O)OCCCCN(C)C)n1 299866700 WGWCUIUMVODPFP-UHFFFAOYSA-N 449.555 4.234 0 1 IIAF CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21 473124093 NANVERUYQSCCQA-UHFFFAOYSA-N 444.850 4.417 0 1 IIAF COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1 473248228 MJTGBGFLMDUFKD-UHFFFAOYSA-N 440.975 4.162 0 1 IIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C)cc4[nH]2)cn3C2CC2)CC1 587172275 FCJGYMXXIBTPOQ-UHFFFAOYSA-N 445.542 4.469 0 1 IIAF Fc1c(F)c(F)c2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1F 587188847 XTKPTTIRPJATOK-UHFFFAOYSA-N 432.118 4.039 0 1 IIAF C[C@@]1(c2cn(CC(N)=O)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340604 IEDXMBDICAKWBF-AHWVRZQESA-N 444.462 4.246 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C(CN=O)=COc4cc(Br)ccc41)[C@@H](C2)C3=O 587420045 VUFXUKRSYPIRFS-YWZLYKJASA-N 428.238 4.143 0 1 IIAF CCOC(=O)c1ncc(Cl)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587553727 VLPMOOZHRSMFJX-JPYJTQIMSA-N 439.851 4.494 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(I)o2)N1 587735001 UHHKLGZQHIRZHZ-WJWGPLDTSA-N 436.062 4.409 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@@H]2F)N1 587737438 FJQKFLMCXQYZRL-DQNAHFDYSA-N 431.321 4.297 0 1 IIAF COCC[C@H]1Sc2nnc(-c3cc(-c4ccccc4)[nH]n3)n2N=C1c1ccc(OC)cc1 653830226 PVUJVPZHECDFFI-HXUWFJFHSA-N 446.536 4.107 0 1 IIAF CN1C(=O)C[C@H]2CN[C@@](C)(CCc3ccc(I)cc3)c3cccc1c32 963033740 UMCBAWVSJUASSE-BTYIYWSLSA-N 446.332 4.193 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21C[C@H]2NCCc3cccc1c32 963915105 LABRLUKNFPNKBG-ZHCYEPILSA-N 448.563 4.466 0 1 IIAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1cc3c(cc1O)OC(C)(C)[C@H](O)C3)O2 2356486499 VLHJRSJTZRNAKR-IFMALSPDSA-N 440.492 4.093 0 1 IIAF CCOC(=O)[C@@H](Cc1ccccc1)C[P@](=O)(CNC(=O)OCc1ccccc1)OC 205855389 PMFQGWTZFMZULH-WENCNXQZSA-N 433.441 4.217 0 3 IIAF O=C(O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CSc1cccc(Cl)c1 13805729 PBLCPPVPUGIVDL-LELZANKISA-N 445.021 4.356 0 1 IIAF CC(C)(O)CCc1c(O)cc2occ(-c3ccc4c(c3O)C=CC(C)(C)O4)c(=O)c2c1O 14558338 SBSQRDFJISUOGV-UHFFFAOYSA-N 438.476 4.465 0 1 IIAF endogenous,in-man C[C@H](OC(=O)Nc1ccccc1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 28824870 XVAVMJOGVXZLFO-KSFYIVLOSA-N 429.476 4.125 0 1 IIAF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cn1ccc(=O)c2ncccc21)C(F)(F)F 34802038 AKVKAFLTKMIROA-OAQYLSRUSA-N 438.421 4.206 0 1 IIAF CNC(=O)c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1 39470895 HFDYQWRQWFAJCS-IBGZPJMESA-N 427.508 4.242 0 1 IIAF CC(=O)c1cc(OCc2ccc(Cl)c(Cl)c2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1 40917251 KJXAAGWOFCACBD-IBGZPJMESA-N 449.334 4.046 0 1 IIAF CC(C)S(=O)(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2 72122643 SGGBULVSXBNZCT-UHFFFAOYSA-N 425.595 4.348 0 1 IIAF O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CCN([C@H]3CCCNC3)C2)c2ccccc21 73219261 YVMHHVZDNUCECN-DFBJGRDBSA-N 434.971 4.177 0 1 IIAF COc1cccc(N2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCC5)CC2)c1 103268602 NMQKRYPGVXDPAE-UHFFFAOYSA-N 448.563 4.272 0 1 IIAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cccc(F)c2F)c1 114348952 IEARHNVSRXFJPG-CYBMUJFWSA-N 447.445 4.432 0 1 IIAF O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704130 INXXEGXCIVUCST-LATRNWQMSA-N 437.494 4.267 0 1 IIAF COC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 169709702 MHSOFDZKCQITED-XAUMDUMWSA-N 447.482 4.190 0 1 IIAF CCn1c2ccccc2c2cc(NC(=O)CN(C)CC(=O)Nc3ccc(C#N)cc3)ccc21 218439214 NMDBHVWZSGDBHQ-UHFFFAOYSA-N 439.519 4.195 0 1 IIAF COC(=O)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2[nH]1 221333125 GXKYDDNYCCSFKJ-UHFFFAOYSA-N 435.444 4.136 0 1 IIAF in-vitro Brc1cc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2cn1 587000009 JHYOHGFCRAMIIC-OWOJBTEDSA-N 437.091 4.425 0 1 IIAF Brc1cccn2ncc(-c3nc4ccc(I)cc4[nH]3)c12 587006237 FYSVESLANLFZPB-UHFFFAOYSA-N 439.054 4.245 0 1 IIAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587041427 BTOCEBDLCAFFSL-MRVPVSSYSA-N 434.230 4.286 0 1 IIAF Cc1c(-c2nc3ccc(I)cc3[nH]2)nnn1Cc1ccc(Cl)cc1 587074359 UAPFCSYESAGFFV-UHFFFAOYSA-N 449.683 4.436 0 1 IIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(S(C)(=O)=O)cc4[nH]3)cc2F)c1 587143576 JPRAXZIFXLLOGD-UHFFFAOYSA-N 440.452 4.146 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)cc(F)c3[nH]2)CCC(O)CC1 587236510 ACDRROAIUBJWGH-UHFFFAOYSA-N 428.302 4.119 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2c1 587243746 HTHZLBRVFBLBEV-YPKPFQOOSA-N 448.504 4.024 0 1 IIAF O=C1C[C@]2(C[C@@H](Cc3ccccc3)N1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350120 WUEUIYCTOFYJPF-LUPFDQBXSA-N 431.463 4.150 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(Br)ccnc1N1CCCCC1)[C@@H](C2)C3=O 587413023 LTPHRTYIYQAEIP-XOBRGWDASA-N 429.314 4.332 0 1 IIAF COc1cc2c3c(c1)O[C@](C(=O)N(C)c1ccccc1)(c1c[nH]c4ccccc14)[C@@H](C2)C3=O 587438402 OCUKFDAEFWKENS-DCFHFQCYSA-N 438.483 4.482 0 1 IIAF C[C@]1(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587529478 ATJHZTNGBRLPJU-HXUWFJFHSA-N 440.348 4.400 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCNc1nc(Br)ccc12 587544885 LEEJEUNZRRKBGO-UTKZUKDTSA-N 439.265 4.222 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)CCc3ccco3)c(=O)c3ccccc23)c(O)c1 587666776 FHCDMJDRDSWESW-UHFFFAOYSA-N 431.492 4.481 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3nccc3C)c(=O)c3ccccc23)c(O)c1 587667210 IOKBFHYZGJXLMD-QGZVFWFLSA-N 445.523 4.022 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587740456 KDNKZCDWZAOZTO-PEBXRYMYSA-N 449.364 4.459 0 1 IIAF COc1ccc([C@@]2(CC3OCCO3)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962708709 KSRLDJMCOZPNJE-KOSHJBKYSA-N 429.557 4.205 0 1 IIAF NCc1ccc(CO[C@@H]2C[C@]3(N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)C23CCC3)cc1 962760135 DDRVXBCFYJWKTF-PQNGQFLHSA-N 444.497 4.146 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1cccc(OC)c1OC)c1ncccc1C 963614202 WVAAHHQJTABTMJ-WGDIFIGCSA-N 434.536 4.251 0 1 IIAF Cn1nc(-c2ccccc2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2ccccc2C1 1857534343 OSVNLUUJDLTFBR-UHFFFAOYSA-N 426.476 4.398 0 1 IIAF CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N1CCOCC1 1911575518 WHFSQOLKSDDXNG-UHFFFAOYSA-N 448.306 4.323 0 1 IIAF C[C@@H]1CN[C@H]2C[C@@H]3[C@@H](C[C@@]4(C)[C@@H]5CC=C6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 2356492011 UOWYKLKSHRRHNB-YKMILLJUSA-N 428.661 4.368 0 1 IIAF COc1ccc(CC(=O)N2CC(=O)Nc3ccc(C)cc3[C@@H]2c2ccccc2)cc1OC 2723614 UINUSJPONHKUIW-SANMLTNESA-N 430.504 4.125 0 1 IIAF Cc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2ccc(C(C)C)ccc1-2 13826237 UCLCSTBISZZIKS-UHFFFAOYSA-N 441.549 4.208 0 1 IIAF CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26501214 CZHGSNWZXTVGFC-MAZZSXRESA-N 436.589 4.069 0 1 IIAF CC(=O)N1CCC[C@@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1 28571436 GLWXMYOBTQMICW-LJQANCHMSA-N 433.487 4.223 0 1 IIAF O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2F)nc1C(F)(F)F 28645369 BUMBTDCRGILJJM-UHFFFAOYSA-N 432.805 4.188 0 1 IIAF COc1cccc([C@](O)(c2cc(Br)ccc2OC)[C@@H]2CC3CCN2CC3)c1 29489419 YFYHBWXMQTUMJS-VXKWHMMOSA-N 432.358 4.187 0 1 IIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cc(C)cc(C)c2)n2nccc2N1 40412523 PXJHDIZWNBCWNO-VWLOTQADSA-N 445.542 4.277 0 1 IIAF CC(=O)Nc1ccc(-c2cc3sc(N4CCC(N5CCCCC5)CC4)nc3cn2)cn1 45291679 CJMZBKHNNKVAOE-UHFFFAOYSA-N 436.585 4.166 0 1 IIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)O)cs1 82071486 HYMXVTIMQJBNJT-SFHVURJKSA-N 442.562 4.325 0 1 IIAF COc1cc(-c2nc(NC[C@H]3CCCO3)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC 82166931 ZRWLIDUTWOZFDG-MRXNPFEDSA-N 440.500 4.032 0 1 IIAF Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cccn2)cc1 96929264 HOWBQLKTQUEXHG-RDPSFJRHSA-N 429.568 4.496 0 1 IIAF Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1C 102642015 DRWHZGVAHJCRMD-UZQPLGKSSA-N 433.504 4.269 0 1 IIAF Cc1nc([C@](C)(CC2CC2)NC(=O)c2cc(O[C@@H](C)C(F)(F)F)c(C3CC3)cn2)no1 149230266 SLIQBSRUHSCGMI-YBTHPKLGSA-N 438.450 4.425 0 1 IIAF COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](=O)(=NC#N)C3CC3)c2)n1 149774683 DAXGPJQWYKFPPW-WJOKGBTCSA-N 438.488 4.041 0 1 IIAF CNC(=O)C1=C(C)[C@@H]2Sc3ccccc3N=C2[C@@H](C(=O)NC)[C@@H]1c1ccc(Cl)cc1 169720531 AMMLKIWBHFQDSL-DYXWJJEUSA-N 439.968 4.109 0 1 IIAF COc1cc(OC)c2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586962164 UZEOZCCWWJSHRS-YSSFQJQWSA-N 441.553 4.275 0 1 IIAF Fc1ccc(-n2nnc(-c3nc4cccc(I)c4[nH]3)c2C2CC2)cc1 587167778 DHPFVGZJTHGQAA-UHFFFAOYSA-N 445.239 4.432 0 1 IIAF O=C1CCc2cc3nc(-c4ccccc4NCCNc4ccccc4C(=O)O)[nH]c3cc2N1 587230657 HGGILUZAEYFEFF-UHFFFAOYSA-N 441.491 4.337 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587235164 FXFFTXNETNNFJJ-CHWSQXEVSA-N 447.479 4.407 0 1 IIAF O=C(O)CCN1N=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587334402 FBPGOCNUNFJSQB-ILBGXUMGSA-N 446.434 4.066 0 1 IIAF CCOC(=O)C1CCN(c2ncccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587514766 OTDKBMFKKZAODZ-QHCPKHFHSA-N 434.536 4.446 0 1 IIAF CS(=O)(=O)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br 587532147 NNWDTRKKHVVVSK-GOSISDBHSA-N 435.339 4.438 0 1 IIAF Cc1cc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(C)c1O 587609659 OUCPPFWLRFDDCU-SQJMNOBHSA-N 434.444 4.437 0 1 IIAF Cc1c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1ccc(F)cc1 587735867 VIYNLCYIKGVUEF-GIPWTMENSA-N 433.300 4.414 0 1 IIAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)ccc1OCc1cccc(F)c1 962906484 YGMFIDHZDFUEHT-NZQKXSOJSA-N 425.431 4.241 0 1 IIAF COc1ccc(C(=O)Nc2ccc(-c3cc(=O)c4c(O)c(OC)c(OC)cc4o3)cc2)cc1 1857575868 JMYANDTXMCHIMS-UHFFFAOYSA-N 447.443 4.444 0 1 IIAF COc1nc(N(CC(C)C)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1857592987 XLQGLFDBRLFIHA-QWRGUYRKSA-N 439.846 4.114 0 1 IIAF Cn1nc(C2CC2)cc1NC(=O)[C@]1(C)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61904707 QCOXITAHMFWGOG-MHZLTWQESA-N 442.563 4.449 0 3 IIAF CCOC(=O)c1ccc(NC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1 8597983 SLKUYGQGVIOASE-UHFFFAOYSA-N 445.475 4.316 0 1 IIAF O=C(O)C[C@](O)(CSCCCCCSc1ccc(Cl)cc1Cl)C(=O)O 13758192 BUTQIFMFISBJAY-INIZCTEOSA-N 427.371 4.279 0 1 IIAF COC(=O)N1CCc2c(Cl)c(OC)c(OC)c3c2[C@H]1Cc1cc(OC)c(OC)cc1-3 14725284 RPHCKLTWNKAFON-CQSZACIVSA-N 433.888 4.263 0 1 IIAF biogenic,in-vitro CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1 26174533 JHHZKKVMHFMOCZ-SIKLNZKXSA-N 440.565 4.042 0 1 IIAF CN(C(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1 28134376 MHCFBHSRMGVXJO-FTJBHMTQSA-N 441.575 4.453 0 1 IIAF C[C@H]1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O 34072867 ZFBYBMSLWDHRKG-NRFANRHFSA-N 448.611 4.235 0 1 IIAF CN1CCC(Nc2cccc(S(=O)(=O)n3ccc4cc(Br)ccc43)c2)CC1 35261917 LZRVTRCCUYBTJW-UHFFFAOYSA-N 448.386 4.147 0 1 IIAF CC1(C)C[C@@H](O)C[C@@](C)(CNc2cncc(Oc3cccc(N4CCOCC4)c3)n2)C1 82068791 NLBPZMJIUOVRKG-NTKDMRAZSA-N 426.561 4.095 0 1 IIAF O=C(O)CNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114712628 OBZVJUBYNSDNFQ-PMOLBWCYSA-N 438.572 4.174 0 1 IIAF CC(C)=CCC[C@]1(C)Oc2c(O)ccc(CCC(=O)c3ccc(O)cc3O)c2C[C@H]1O 138069508 LKRGIWICIRPKIL-NOZRDPDXSA-N 426.509 4.420 0 1 IIAF CCN(CC)c1ccc(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1 167198861 BTVJVNZZCDTWMB-UHFFFAOYSA-N 430.552 4.338 0 1 IIAF O=C(NCCCCNC(=O)NC1C2CC3CC(C2)CC1C3)NC1C2CC3CC(C2)CC1C3 169334978 LTNVFJJXXAADAI-UHFFFAOYSA-N 442.648 4.014 0 1 IIAF CC1=NC(=O)N[C@H](c2ccc(OCCCOc3cc(C)nc4ccccc34)cc2)[C@@H]1C(=O)O 169720037 CEAPOXDTZKEKFC-DHIUTWEWSA-N 447.491 4.317 0 1 IIAF O=C(Nc1nc(C2CC2)c(S(=O)(=O)Cc2ccccc2Cl)s1)c1ccccn1 198913371 VDLZIICIZAEICO-UHFFFAOYSA-N 433.942 4.295 0 1 IIAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3c(c2)OCCN3)c(F)c1 224747283 MKOLBGFWFWZGSN-UHFFFAOYSA-N 441.528 4.436 0 1 IIAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(C3CC4(COC4)C3)[nH]c2c1 586916731 NZRFSWXHXOGWQV-UHFFFAOYSA-N 437.443 4.277 0 1 IIAF COc1ccc(S(=O)(=O)Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1 586921012 VEAKHJNIODAGIO-UHFFFAOYSA-N 449.248 4.327 0 1 IIAF CCOc1cc(/C=C\c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc(Br)c1OC 586978330 OOAXLXKPXPSZAH-PLNGDYQASA-N 429.274 4.485 0 1 IIAF CCc1ccc2nc(CCc3nc4nc(-c5cnn(CC)c5)cc(C(F)F)n4n3)[nH]c2c1 587130010 IXEJIIJTFXBSRQ-UHFFFAOYSA-N 436.470 4.169 0 1 IIAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2c(C(=O)O)cc(Br)cc2[nH]1 587147306 KSTAHWIDGFPBEG-UHFFFAOYSA-N 433.212 4.369 0 1 IIAF Cc1c(I)cnn1[C@H](C)c1nc2cc(Br)c(F)cc2[nH]1 587182581 QNWYKEWXAAJHFR-SSDOTTSWSA-N 449.065 4.183 0 1 IIAF CCOC(=O)N1[C@H]2CC[C@H]1CC1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333215 BOXGNXMDTNRRSB-FIKGOQFSSA-N 425.456 4.412 0 1 IIAF O=C1C[C@H](c2cccc(S(=O)(=O)N3CCCCC3)c2)Oc2c1ccc1c2CCCC1 587532906 PSFDSYDUQNUQJA-HSZRJFAPSA-N 425.550 4.447 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)C(F)(F)Br)N1 587705708 NZHQPBPPNXCZMD-FUXBKTLASA-N 429.074 4.285 0 1 IIAF COc1ccc(N/C=C(/[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)[N+](=O)[O-])cc1 587745107 JOHSQGMBAIHLFH-JOCMBMMGSA-N 436.281 4.402 0 1 IIAF O=C(Cn1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)c2ccccc21)Nc1ccccc1 962904318 VOUGZCVOWKPEJJ-SQJMNOBHSA-N 443.478 4.107 0 1 IIAF CSc1ccc([C@]2(CCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)c(Cl)c1 963033207 QIJSYDQQFYJNNM-DMZKTXOQSA-N 430.957 4.224 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H]([C@]2(C)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CC1 963229770 PZJXUFKCPWTIGB-LMNXFLSBSA-N 439.556 4.086 0 1 IIAF Cn1nc(C2CCCCC2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2cccnc2C1 1857556857 LLEDMZGOVFBPME-UHFFFAOYSA-N 433.512 4.174 0 1 IIAF C[C@@H]1CCCCN1CCCNCCc1ccc(CCNCCCN2CCCC[C@H]2C)cc1 1857631170 IWKUBIIXXOUKOQ-CLJLJLNGSA-N 442.736 4.480 0 1 IIAF CC(C)c1ccccc1OCCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1 1857644365 NIFGVAHDDCZATF-UHFFFAOYSA-N 434.577 4.161 0 1 IIAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccc2)cc1 1857761248 BXJCSNQMKAZYJI-OAQYLSRUSA-N 434.879 4.244 0 1 IIAF Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc(F)cc2)c1 13813431 YIQWXZCKYSISSR-ISKFKSNPSA-N 443.478 4.490 0 3 IIAF aggregator Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c([C@H](O)c2ccc(F)cc2)c1 1538135 JLRFZRFZFZGWFE-HXUWFJFHSA-N 425.412 4.045 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)N1CCOCC1 4154033 IVBZIALYRBVFRV-NOZRDPDXSA-N 430.504 4.189 0 1 IIAF O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(C(c2ccccc2)c2ccccc2)CC1 13740944 ISJIQGWBYGTCGY-UHFFFAOYSA-N 439.559 4.234 0 1 IIAF COc1ccc(C(=C/C=C/C(=O)NCCOCc2cccnc2)c2ccc(OC)cc2)cc1 29484284 BXIYWFGTRWBYOM-XVNBXDOJSA-N 444.531 4.420 0 1 IIAF CCCCCCCCCCCCCCC(=O)O[C@@H](CO)CO[P@](=O)(O)OCCN 32840584 GIUNBNKDUHWVHI-IBGZPJMESA-N 439.530 4.074 0 1 IIAF biogenic CCc1ccc2[nH]c(-c3ccc(OC)cc3)c(C3=C(Br)C(=O)NC3=O)c2c1 40403632 HJCBGSWIGIHZLE-UHFFFAOYSA-N 425.282 4.168 0 1 IIAF CCCCN(Cc1ccc(Cl)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40918684 GMEAJZPKFAOBST-QFIPXVFZSA-N 434.918 4.400 0 1 IIAF O=C(O)c1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)nc1 40975032 CMDOHFNBDHCOOG-UNMCSNQZSA-N 438.911 4.406 0 1 IIAF CC(=O)OCc1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1COC(C)=O)OCO3 45391530 CSFMJVGWNSZGRA-UHFFFAOYSA-N 436.416 4.090 0 1 IIAF CCN(C)CCN1C(=O)[C@H](OC)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 58522930 OSBBUKIFSYWUNJ-RTWAWAEBSA-N 434.989 4.495 0 1 IIAF CC1(C)Oc2cc(C(=O)NC3C4CC5CC(C4)CC3C5)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21 58581895 NDQQQISPNMHNTA-AMZHPRKASA-N 425.569 4.362 0 1 IIAF CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1)S2 95553823 WFXQSSYJYIVJOQ-UMUMUWHJSA-N 425.529 4.125 0 1 IIAF CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CCN(C)C1 95585894 LJQLCPYRTIQYAH-QFIPXVFZSA-N 449.555 4.222 0 1 IIAF COc1ccccc1OCCNC[C@@H](O)COc1ccc2c(c1)Nc1ccccc1S2 96939646 MSRGWDDJQBBUDA-QGZVFWFLSA-N 438.549 4.312 0 1 IIAF CCOC(=O)/N=c1/c2c(ncn1NC(=O)OCC)NC1=C(CCCC1)[C@@H]2c1ccccc1 103157181 VUPJWEWFAJKFMR-LECRTAGSSA-N 437.500 4.026 0 1 IIAF COc1cccc(N2CCN(C(=O)c3oc(C(F)(F)F)nc3-c3ccc(F)cc3)CC2)c1 103291269 DMCIEXTUJPLCBE-UHFFFAOYSA-N 449.404 4.471 0 1 IIAF O=C(CCCCNC(=O)c1nc(-c2nc(-c3ccccc3)cs2)sc1C1CC1)NO 147367743 TWIIELMPEVJFGQ-UHFFFAOYSA-N 442.566 4.217 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1 587016728 BFDWMYWJZOUEAV-UHFFFAOYSA-N 447.973 4.432 0 1 IIAF Cc1cnc(Cl)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc12 587171416 ZHFXGNDYZURMBU-KRWDZBQOSA-N 430.892 4.127 0 1 IIAF O=C(Cc1ccccc1)NCCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587227899 ASDPTUYJDGLSAQ-UHFFFAOYSA-N 442.235 4.125 0 1 IIAF CC(=O)OC[C@@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570017 UAMGPTFIXFJPGT-OFNKIYASSA-N 426.371 4.091 0 1 IIAF C[C@H]1CN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)C[C@@H](C)O1 587580651 CLMHWHLJTSUAMT-YESKEZIMSA-N 432.476 4.104 0 1 IIAF O=C(O)c1ncccc1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589630 WFOMWMLPNUBKCL-LVXARBLLSA-N 439.423 4.391 0 1 IIAF Cc1cc(C)n(Cc2ccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)o2)n1 587661930 UBKILHQMHBVENY-UHFFFAOYSA-N 442.450 4.346 0 1 IIAF CC(C)c1nn(C)c2c1[C@](c1ccc(C3OCCO3)s1)(c1ccccc1F)NCC2 962912632 ABUGBQCYJBLPMS-HSZRJFAPSA-N 427.545 4.227 0 1 IIAF CN1C(=O)C[C@H]2CN[C@@](c3ccccc3)(c3ccc(C4OCCO4)s3)c3cccc1c32 963026724 KBHMMFLVNFNUIV-IVCQMTBJSA-N 432.545 4.139 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NC[C@@H]1CCCO1)CC3 1772609626 WZOWCDIXNGNEJF-UXHICEINSA-N 445.588 4.285 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 1857574385 WCOULMXGZBFAGC-KNKQGSTJSA-N 444.399 4.135 0 1 IIAF C[C@@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCN(c2ccc(F)cc2)CC1 2356497481 PDQFRADRGIMMHL-CQSZACIVSA-N 429.879 4.150 0 1 IIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@H]2C(=O)OC[C@H]21 2356788888 CPWWDPPCMWGHIK-YQUCDTKOSA-N 434.573 4.293 0 1 IIAF COc1ccc(C[C@H](N)c2csc(NC(=O)Nc3cc(OC)ccc3OC)n2)cc1 61903723 VXCUPUUBRPOZRF-INIZCTEOSA-N 428.514 4.055 0 3 IIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)cc(OC)c1 767244 URDXOEPXNRMSTK-ILBGXUMGSA-N 430.504 4.155 0 1 IIAF CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C 3814685 VZFOLZSIMZZIKN-UHFFFAOYSA-N 427.473 4.236 0 1 IIAF O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)c1 9371717 ARBNYEJGGHGLPK-QXUMQBBKSA-N 439.309 4.237 0 1 IIAF COc1ccc([C@@H]2CC(=O)c3c(cc4c(c3O)[C@@H](c3ccc(O)cc3)CC(=O)O4)O2)cc1 13382668 DNOIKCRYNMLUFP-MJGOQNOKSA-N 432.428 4.254 0 1 IIAF biogenic O=C(NCC1CCN(c2ccncc2)CC1)Nc1ccccc1NC(=O)c1ccccc1 26188264 SKTVDXTYRKPAML-UHFFFAOYSA-N 429.524 4.372 0 1 IIAF CSc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1 28345819 LYOFIMHRNXJLIO-UHFFFAOYSA-N 441.553 4.424 0 1 IIAF CCCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051396 LGLZPVSJGCVURZ-UHFFFAOYSA-N 439.523 4.284 0 1 IIAF Cc1cc2c(cc1Cl)S[C@@H](C(=O)c1ccc(Br)cc1)NS2(=O)=O 40862921 OSTSHZCZMQIPDU-HNNXBMFYSA-N 432.748 4.004 0 1 IIAF COc1cccc(C(=O)N2CCN(c3ccc(NC(=O)C(C)(C)C)cc3Cl)CC2)c1 43077876 YWNPKQXKLXFOKJ-UHFFFAOYSA-N 429.948 4.296 0 1 IIAF C[C@H](CO)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44386909 XQTXVLLXJKFKLD-WOLYPHOOSA-N 446.672 4.469 0 1 IIAF COc1cc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc(OC)c1OC 58591805 HWVNVGUMBFMBCO-KRWDZBQOSA-N 433.302 4.173 0 1 IIAF Nc1ccc(-c2c[nH]c3ccc(-c4cncc(OC[C@H](N)c5ccccc5)n4)cc23)c(F)n1 73129340 YGMPEFYYVAJTDF-FQEVSTJZSA-N 440.482 4.487 0 1 IIAF CCN(CC)C(=O)c1cc(Cl)cc(C)c1NC(=O)[C@@H]1CC(c2ccc(F)cc2)=NO1 84652797 TXNDQRUHIVXZPC-IBGZPJMESA-N 431.895 4.401 0 1 IIAF COc1ccc2c(c1)c(CC(=O)NCCN(C)C)c(C)n2C(=O)c1ccc2ccccc2c1 84690064 OTHFCCFEZFXCAN-UHFFFAOYSA-N 443.547 4.020 0 1 IIAF Cc1cccc2nccc(NCCNCCNCCNc3ccnc4cccc(C)c34)c12 84707198 LDUNCHWCFNFXFI-UHFFFAOYSA-N 428.584 4.103 0 1 IIAF CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1)S2 95553822 WFXQSSYJYIVJOQ-UZQMFHLOSA-N 425.529 4.125 0 1 IIAF O=S(=O)(Nc1cc(CO)cc(CO)c1)c1ccc(-c2ccc(Cl)cc2Cl)cc1 95582601 QGYRILMRZUPNPG-UHFFFAOYSA-N 438.332 4.446 0 1 IIAF CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(O)CCCC2=N1 100640010 DXCXXDBIHAXRTF-OYHNWAKOSA-N 435.476 4.323 0 1 IIAF CC1=C(C(=O)N2CCOCC2)[C@H](c2cccc(Br)c2)C2=C(O)CCCC2=N1 103897433 IKYQEMWXCBQZFG-IBGZPJMESA-N 431.330 4.116 0 1 IIAF O=C(CN1CCCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1C(F)(F)F 149460083 IDYUFRAAMUJIHM-UHFFFAOYSA-N 425.495 4.135 0 1 IIAF O=C(CC1CCCCC1)N1CC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 167134325 NHCVLNCQYLWPLK-UHFFFAOYSA-N 434.540 4.189 0 1 IIAF COc1ncc(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 206096991 GHHIUQYUWSTXQI-UHFFFAOYSA-N 432.914 4.216 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(Cl)cc2)cn1 218290665 JJRFKCRKJUIUTG-GDZNZVCISA-N 430.871 4.172 0 1 IIAF C/C=C(\C)C(=O)O[C@H](C[C@@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@@]1(C)C(=O)CC[C@H]2O[C@]21C 238759041 BIFKZMRQMUVZIN-ILUJKMNGSA-N 444.524 4.315 0 1 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 299884987 UTUDWGMDJQRFEI-IGRGDXOOSA-N 449.595 4.388 0 1 IIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 586945181 AYULTASRQZIEJJ-UHFFFAOYSA-N 427.429 4.382 0 1 IIAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cs1 587019561 QAWUEFWMASLDHQ-UHFFFAOYSA-N 434.831 4.371 0 1 IIAF C[C@H](c1nc2nc(Br)c[nH]c-2n1)n1nc(C(F)F)c(Cl)c1C(F)F 587130560 VONOMHGWSMYUDV-GSVOUGTGSA-N 427.587 4.401 0 1 IIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=O)O)cc2[nH]1 587140042 ACCRMPMPNUBBAN-KRWDZBQOSA-N 439.896 4.119 0 1 IIAF COc1ncc(F)cc1-c1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2[nH]1 587176126 OGBJZDUILUKTPS-UHFFFAOYSA-N 432.864 4.227 0 1 IIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Br)cn1 587547205 PYGAKTRNIBGMNC-PXNSSMCTSA-N 428.238 4.261 0 1 IIAF Cc1nc(-c2cnccn2)sc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615669 XLCARZMJAOTUQB-JPYJTQIMSA-N 431.473 4.491 0 1 IIAF CCn1ncc(Br)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587675612 ALPIOBHVQMNBBT-JDNHERCYSA-N 431.147 4.365 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cnccc2N(C)C)(C(F)(F)F)N1 587709002 HDGCFJIJBHWGQS-BMLIUANNSA-N 432.259 4.389 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2F)N1 587739080 SZMNMOHGOGWCIU-LCCAYYTGSA-N 431.321 4.297 0 1 IIAF CCOC(=O)COc1ccccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587791377 HULPLCHPNWRRKM-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF CC(=O)c1ccc2c(c1)[C@](C)(CCC(=O)C(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962633372 VHMSDEWQMJCWHI-CYFREDJKSA-N 431.529 4.356 0 1 IIAF Cc1cc(-n2cccc2[C@@H]2NCCc3ccc(C(=O)N(C)C)cc32)ccc1Br 962935136 YPLLPEXCRSHYGX-JOCHJYFZSA-N 438.369 4.485 0 1 IIAF C[C@@]1(Nc2ccc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ncccc1-c1ncccn1 1772618135 IMHKGWNNBCVUBB-HRAATJIYSA-N 442.445 4.106 0 1 IIAF Cc1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12 1857568897 CNQWEWLNIPIGOJ-UHFFFAOYSA-N 430.432 4.077 0 1 IIAF CO[C@@H]1c2cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c2[C@@]23CCCC(C)(C)[C@H]2[C@H]1OC3=O 2356637545 WAEGSBQAQLUGKP-WYGBCJSASA-N 444.524 4.351 0 1 IIAF COC(=O)c1ccc(CN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@H]3C2=O)cc1 13474109 KPHBKZYONHHTQY-VQTJNVASSA-N 436.508 4.043 0 1 IIAF CCCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)C1=O 15953679 FHRWWCXTHYMPGJ-ZEQKJWHPSA-N 445.563 4.442 0 1 IIAF biogenic c1ccc(CCCNCCCNCCCCNCCCNCCCc2ccccc2)cc1 26571258 FJIXCJVDARMBER-UHFFFAOYSA-N 438.704 4.171 0 1 IIAF CN1c2ccccc2C(c2ccccc2F)=NC[C@@H]1CNC(=O)c1cc2ccccc2[nH]1 27523076 DBKVZDRDRZHBQM-GOSISDBHSA-N 426.495 4.393 0 1 IIAF OC[C@@H]1CCN1CCN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 29125807 MHMANWGURRVPBX-QHCPKHFHSA-N 434.559 4.129 0 1 IIAF O=C(O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 36375563 YLNWDSNOOPOCOD-ZEQKJWHPSA-N 431.488 4.032 0 1 IIAF CN(C)C(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1 40380593 HRMCEFNIUDHQEI-INIZCTEOSA-N 443.914 4.245 0 1 IIAF O=C(OCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 40395649 TXBISWLJAOIXMB-HSZRJFAPSA-N 428.488 4.403 0 1 IIAF Cn1c(Nc2ccc(Br)cc2)nc2cc(Oc3ccnc(C(N)=O)c3)ccc21 40895338 NOAPEINCMDCENK-UHFFFAOYSA-N 438.285 4.366 0 1 IIAF O=C(Nc1cccc(-c2ccnc3c(C(=O)O)cnn23)c1)c1cccc(C(F)(F)F)c1 43071546 VAGVIWKTWXOXPO-UHFFFAOYSA-N 426.354 4.366 0 1 IIAF COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCC[C@@H]3C)cc1)[C@H](C)S2(=O)=O 58599342 FWYZZPBECMKUCM-IUKKYPGJSA-N 445.581 4.244 0 1 IIAF Cc1ccc(CNCC2(F)CCN(C(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)CC2)nc1 64548410 YZSFZFBVRUOMIX-MGAZVUHYSA-N 433.999 4.388 0 1 IIAF O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)(F)F 72124957 GRMUMARBFBEJJG-UHFFFAOYSA-N 446.473 4.061 0 1 IIAF CCCC[C@H]1OC(=O)c2cc(NC(=O)c3ccc(OCCCO[N+](=O)[O-])cc3)ccc21 95602620 WWKDOQCFZVESOI-HXUWFJFHSA-N 428.441 4.318 0 1 IIAF COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3Cc2ccc(Cl)cc2)cc1 95894553 JBDQNBWFIJYPAM-SDHSZQHLSA-N 448.950 4.338 0 1 IIAF COc1ccc(CN2[C@H](CO)[C@@H]3c4ccccc4N(C(=O)Nc4ccc(F)cc4)C[C@@H]32)cc1 95894647 FQKXBUVFPMCKHZ-ISJGIBHGSA-N 447.510 4.215 0 1 IIAF CCc1nn(Cc2ccc(C)nc2OC)c2cccc(NC(=O)c3cnc4ccccn34)c12 117879980 RLORZIBXBXALAU-UHFFFAOYSA-N 440.507 4.259 0 1 IIAF C[C@@H](CO)C1=C2[C@@H]3C[C@@H](O)C(COC(=O)c4ccccc4)=C[C@@H](O)[C@@]3(C)CC[C@]2(C)CC1 238773573 QZEMMWXYJUKIBS-XMCLJLAFSA-N 440.580 4.037 0 1 IIAF C[C@@H](CO)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 257621604 XJZGNVBLVFOSKJ-DSZSMRPDSA-N 436.677 4.383 0 1 IIAF endogenous,in-man CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 299878211 IPTMEUGEMNXEDD-POZUXBRTSA-N 425.287 4.111 0 1 IIAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587081382 ZUWPVJWJTVQQFT-ZDUSSCGKSA-N 442.850 4.234 0 1 IIAF O=C1c2ccccc2-c2cc(-c3c[nH]c(C(=O)N4CCC[C@H](CO)C4)c3)nc3cccc1c23 587107261 QHTSSYIANCYVCY-INIZCTEOSA-N 437.499 4.286 0 1 IIAF COC(=O)c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587169877 DLPBZMNYOSQVOW-UHFFFAOYSA-N 431.470 4.018 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Br)cc1OCC1(C)COC1)O2 587379006 ZHLGGXSTZPARGH-IBGZPJMESA-N 432.314 4.462 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(S(C)(=O)=O)cc1C(F)(F)F)CC2=O 587462757 SLBWHMYVQGGEQH-SFHVURJKSA-N 428.428 4.474 0 1 IIAF CC(C)(C)OC(=O)NC[C@H](C[C@@H]1CCOC1)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587513701 UBMRZGXKKSZEHD-SGXKBVARSA-N 429.557 4.467 0 1 IIAF Nc1ccc2c(c1)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587581353 WAJFJBGECZEMFQ-KCWPFWIISA-N 435.435 4.424 0 1 IIAF Nc1nc(C[C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cs1 587609420 BWZUVLLWWJOLIR-GBXCKJPGSA-N 430.485 4.531 0 1 IIAF Cc1cc(C)nc(SCc2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cc2)n1 587654551 LMLXYHJCPUPWNE-UHFFFAOYSA-N 436.924 4.438 0 1 IIAF O=C(c1nc(-c2ccccc2)no1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656616 OEYZWHMBLYLCHK-UHFFFAOYSA-N 430.370 4.080 0 1 IIAF CCOc1ccc(-c2nn(C(=O)CCN(CC)CC)c(=O)c3ccccc23)cc1OCC 587672684 XUKQDECZOFZVTA-UHFFFAOYSA-N 437.540 4.233 0 1 IIAF CCOC(=O)c1cc(Br)c2nc(-c3ccc([C@@H]4C[C@@H]4C(=O)OC)cc3)[nH]c2c1 587784046 DEDKAIGUTQUGPM-GJZGRUSLSA-N 443.297 4.446 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587812532 ZVWZSBFPZPIPJM-SMSPXONGSA-N 434.305 4.337 0 1 IIAF Cc1cc2c(cc1O)[C@H](c1ccc(OCc3cc(F)cc(F)c3)cc1)N[C@H](C(=O)O)C2 963526632 OMQWXZCMBBOQNH-GMAHTHKFSA-N 425.431 4.246 0 1 IIAF COc1cccc(CC(=O)Nc2cc(C(=O)c3cn(C(C)C)c4ccncc34)ccn2)c1 1772636109 OQWIVXFDKIZKIJ-UHFFFAOYSA-N 428.492 4.433 0 1 IIAF C=CC(=O)Nc1ccc(-n2nc3c(O)n[nH]c(=N)c3c2-c2oc3ccc(C)cc3c2C)cc1 1857547676 HKMTYQNMRIBAHX-UHFFFAOYSA-N 440.463 4.088 0 1 IIAF CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2cccc(F)c2)cc1 1857748463 GNCAWUZYYVCEDS-UHFFFAOYSA-N 437.496 4.156 0 1 IIAF CC(C)(CC(c1ccccc1)c1ccccc1)NC[C@@H](O)c1cc(O)cc2c1OCC(=O)N2 1911572281 TYBYJZHLZWDJQV-XMMPIXPASA-N 446.547 4.347 0 1 IIAF Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3cccc(Cl)n3)cc2)n1 1911584763 MDFAOWZCJOIKMO-UHFFFAOYSA-N 436.859 4.424 0 1 IIAF CCOC(=O)C1=C2CC[C@@H](C(C)C)C=C2c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1 2356371592 MHCLJJCNCLDZEJ-JLTOFOAXSA-N 428.525 4.429 0 1 IIAF CC[C@@H]1Nc2ncnc(N3CCc4ccccc4C3)c2N(Cc2ccc(Cl)cc2)C1=O 61959495 AKXVBFUEWPWXEE-FQEVSTJZSA-N 433.943 4.430 0 3 IIAF COc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)cc1 205231401 VXRQKPAMYPUGHW-IBGZPJMESA-N 449.463 4.032 0 3 IIAF COc1ccc([C@@H](CC(=O)Nc2ccc(C)cn2)N2Cc3ccccc3C2=O)cc1OC 8592281 RMUULXHVYNHZBF-HXUWFJFHSA-N 431.492 4.133 0 1 IIAF Cc1ccc(Cn2c(CNS(=O)(=O)c3c(C)cc(C)cc3C)nc3cccnc32)cc1 8600227 MUFNVTPAZGNMSG-UHFFFAOYSA-N 434.565 4.192 0 1 IIAF Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NCc2ccccc2)n1 8635834 GBCJCAWBNBCCDB-HBMCJLEFSA-N 447.608 4.191 0 1 IIAF biogenic O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@H]2C1CCCCC1 26946537 BLOLFTVBCGZNLB-SONWIMMPSA-N 427.548 4.284 0 1 IIAF CCS(=O)(=O)c1ccc(-c2noc([C@H](C)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1 29126727 HTRJNCXDNJEXTE-DIFFPNOSSA-N 427.929 4.412 0 1 IIAF CCC(=S)NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3NC23CCCCC3)cc1 49803421 PZNTWXCUJZUPEY-UHFFFAOYSA-N 443.594 4.435 0 1 IIAF COCCN1[C@@H](C)CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)C[C@H]1C 58487380 XMSSPOBHGWYFIL-YYDVJCTNSA-N 439.600 4.336 0 1 IIAF O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC1CCC1 71317457 KHLPCHISMUVCSM-SJORKVTESA-N 437.462 4.036 0 1 IIAF CCC(CC)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](CC)N2 82207991 LRSZIWTZLNGTGG-HNNXBMFYSA-N 439.387 4.417 0 1 IIAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)O[C@](C)(CC(C)C)C(=O)N2c1cccc(Cl)c1 143332648 PSDACRUMHAHVGP-RCDICMHDSA-N 430.936 4.143 0 1 IIAF O=C(Nc1ccc(O[C@@H]2CCN(C(=O)C3CCCCC3)C2)cc1)N1Cc2ccncc2C1 165833517 CNICDAPLZHTSAU-HSZRJFAPSA-N 434.540 4.189 0 1 IIAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc(Br)c(F)cc3[nH]2)c1)N1CCC1 586955424 IEJFKBJVDAYKFO-UHFFFAOYSA-N 444.713 4.179 0 1 IIAF CN(Cc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169770 KDOADTHQCRPFSF-UHFFFAOYSA-N 437.802 4.075 0 1 IIAF CN1CC[C@H]([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587336878 AIQOMJLXGNOCDI-SYVJQLTCSA-N 431.463 4.264 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(C[C@H](N)C(=O)O)cc1)CC2=O 587473645 YTTJYYMNMGAVLB-CUNXSJBXSA-N 445.515 4.208 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C1CC1)([C@H]1CN(C(=O)OC(C)(C)C)CCO1)CC2=O 587474875 IAWNMKHSLPLSBO-HYBUGGRVSA-N 431.529 4.095 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn(Cc2ccc(Cl)cc2)nn1 587549239 RJMCIOAGNINLHG-OFNKIYASSA-N 433.851 4.388 0 1 IIAF Nc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1C2=O 587573484 CKUBCVSDFPBFEN-YIXXDRMTSA-N 435.435 4.424 0 1 IIAF CCOC(=O)COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587590673 ACWTVUPQARFSRZ-WIOPSUGQSA-N 434.444 4.211 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCC(O)(c1ccc3c(c1)OCO3)CC2 587606417 CJGDYZHRVJEDFY-OIEGUCRUSA-N 446.455 4.283 0 1 IIAF Cc1nc(-n2ncc3ccc(Cl)cc3c2=O)c(Br)cc1Br 587650948 IDHISCGHKQTKOS-UHFFFAOYSA-N 429.499 4.268 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cccc(C(F)(F)F)c12 587710058 BNNZLIKRLUQZJS-QPFGOUBPSA-N 429.211 4.337 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587762132 DLZORDRNSNGYDN-APPDUMDISA-N 438.341 4.340 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587792826 DAGWCRRXISSRPY-YOKWENHESA-N 432.333 4.492 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@]2(CS(=O)(=O)O)C3(C)C)N1 587841967 SPNBUSJOROSHGW-LDWAOTCXSA-N 446.382 4.032 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@H](C)Cc3ccc(OC)c(OC)c3)nc2c1 587926907 PSZAGCAGKYPFRT-LLVKDONJSA-N 433.302 4.475 0 1 IIAF COc1cccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)c1 653688568 WTLRWQJBOJPJHJ-VWNXMTODSA-N 435.476 4.257 0 1 IIAF COc1ccc([C@@]2(CC(=O)C(F)(F)C(F)(F)F)NCCc3c2c(C(C)C)nn3C)cc1 962922925 RZFHXXPOPNDBOY-LJQANCHMSA-N 445.432 4.098 0 1 IIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(N1)[C@H]1C[C@H]3C[C@@H]2C[C@@](C(=O)O)(C3)C1 963169131 HCNJVTQCOZRLBR-JOQGTQRSSA-N 443.849 4.064 0 1 IIAF CC(C)[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)[N@]1Cc1ccccc1)C(=O)OCc1ccccc1 1857576246 RPOWSWXHRMOKOW-TUAOVVRQSA-N 442.559 4.496 0 1 IIAF CC(O)=CCC(=O)O[C@@H]1C[C@@H](OC(=O)CC=C(C)O)[C@@]2(C)[C@H]3C(=O)C[C@@H](C)[C@H]2[C@H]3C1(C)C 2356624854 QWCFOIMUSPVFCU-GGGDAOOHSA-N 448.556 4.421 0 1 IIAF CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCCC1)C2 95602350 OXEIRFIZNGCIAR-RLWLMLJZSA-N 442.600 4.355 0 3 IIAF CCn1cnc2sc(C(=O)Nc3nc4ccc(Br)cc4s3)c(C)c2c1=O 2910897 IKVWPPQSAQZUMA-UHFFFAOYSA-N 449.355 4.411 0 1 IIAF CC(C)(CO)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4208912 AOUGZZNQYTUCCC-HKUYNNGSSA-N 439.314 4.359 0 1 IIAF COC(=O)c1onc(-c2ccccc2OCc2ccc(Br)cc2)c1C(=O)OC 13536231 JHBIURTXBQDWRY-UHFFFAOYSA-N 446.253 4.256 0 1 IIAF CN(C)c1ccccc1C[S@@](=O)c1nccn1-c1ncccc1OCc1ccccc1 13746093 SILICMKBLHWUSI-HKBQPEDESA-N 432.549 4.220 0 1 IIAF CC1CCC(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2CCN2CCCCCC2)CC1 20387533 MXUDAAPVGKTKEU-YDJYNLAZSA-N 425.617 4.015 0 1 IIAF COC(=O)c1ccc(CN2N=C(c3ccc(OC)c(OC)c3)[C@@H]3CCCC[C@H]3C2=O)cc1 26574437 KPHBKZYONHHTQY-WOJBJXKFSA-N 436.508 4.043 0 1 IIAF CCNCc1cncc(-c2cnc3[nH]nc(-c4nc5c(COC)cccc5[nH]4)c3c2)c1C 28950101 CPKRSUOVRJCBQP-UHFFFAOYSA-N 427.512 4.128 0 1 IIAF CC(C)Oc1ccc(-c2noc(-c3ccc(CN4CC(C(=O)O)C4)cc3)n2)cc1Cl 43196708 PPVSBMMMLQOZTI-UHFFFAOYSA-N 427.888 4.361 0 1 IIAF NC(=O)[C@@H]1CCCN(c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccco3)n2)C1 82165820 IIJSNKNUBRRNDM-MRXNPFEDSA-N 431.521 4.229 0 1 IIAF CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccncc3)CC2)n1 84711239 AABFIPXCNDBECC-UHFFFAOYSA-N 432.576 4.054 0 1 IIAF OC[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(Cc3cccnc3)CCCCN12 95874891 FNQVOPRGVFUXJB-VJGNERBWSA-N 431.555 4.312 0 1 IIAF O=C(NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O)c1ccc(Cl)nc1 96170197 UCSDYXYQSVWQRM-UHFFFAOYSA-N 425.822 4.247 0 1 IIAF CC(=O)n1nc(N2CC[C@@H](COCCN3CCCC3)C2)c2c(-c3ccccc3)csc21 146391880 OEGMOIUYAJCSSK-LJQANCHMSA-N 438.597 4.364 0 1 IIAF Cc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1N 169704643 DQFHDSRGHGXQTB-UHFFFAOYSA-N 441.417 4.033 0 1 IIAF NC[C@@H]1CCCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1 169706636 FWXDAOVLHSUOKI-KRWDZBQOSA-N 442.571 4.408 0 1 IIAF COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@]21C 238778631 YZXSILAXXNXXDW-CSKIIMBRSA-N 446.540 4.034 0 1 IIAF C[C@H]1CN[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 257765574 ZHFCFFSSVSIEIR-LLLFLXTHSA-N 431.661 4.338 0 1 IIAF endogenous,in-man CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 586936541 IQAIHHAZZVRNNX-OAHLLOKOSA-N 432.855 4.306 0 1 IIAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(cnc4ccccc43)[nH]2)cc1 586943703 FQQRGNSVBKLLMQ-UHFFFAOYSA-N 434.546 4.361 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cccc(Br)c4[nH]3)CC2)cc1 586955771 VASZPYUUSZVZDK-UHFFFAOYSA-N 434.359 4.202 0 1 IIAF COC(=O)c1cc2[nH]c(CSc3nncn3-c3ccc(C)c(Cl)c3)nc2cc1OC 586968080 LPKCRYGEUHZEHA-UHFFFAOYSA-N 443.916 4.193 0 1 IIAF c1ccc(C2SCCS2)c(OCc2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587044373 UUBFYWAETLTUFF-UHFFFAOYSA-N 427.595 4.453 0 1 IIAF COc1cc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2cc1OC 587240361 TYQWJNZAMINVTB-PUMRXTBWSA-N 431.533 4.135 0 1 IIAF CCCOc1cc2nc([C@@]3(N)CCc4cc(OC)ccc4C3)[nH]c2cc1Br 587246022 CMPBMYCEHHNLBM-OAQYLSRUSA-N 430.346 4.466 0 1 IIAF C[C@@]1(c2ccc(N3CCOCC3)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337910 MVNWJYKDMZPKCM-ZCYQVOJMSA-N 434.467 4.037 0 1 IIAF CCc1ccc([C@@]2(c3cccc(S(C)(=O)=O)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587449320 OHDUIFKTLLJZEQ-GJZUVCINSA-N 448.540 4.352 0 1 IIAF C[C@]1(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587539379 VYBYHPXGBLNVHD-XMMPIXPASA-N 433.533 4.058 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572069 RDKVKGSGRPBLFB-AUSIDOKSSA-N 426.371 4.091 0 1 IIAF Cc1cc(C(F)(F)F)nn1CCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658174 JDFKTJBRTMKSEB-UHFFFAOYSA-N 444.388 4.457 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(/C=C/C(=O)O)=COc1ccccc12 587840939 KTCSDDKDTIZURD-MJZFSEASSA-N 430.273 4.283 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C2/SCC(=O)N2C)(c2ccco2)N1 587854523 CJYVUNVLRSNJDC-WTFITHKESA-N 437.334 4.006 0 1 IIAF Cc1cn(-c2ccc(-c3ccc4c(c3)CC[C@H](C)N4C(=O)c3ccc(O)cc3O)nn2)cn1 653667440 UDXRPQUWDSCOTK-INIZCTEOSA-N 441.491 4.030 0 1 IIAF COCCCN1CCc2ccc(OC)cc2[C@]1(C)c1cc(Br)c(OC)nc1C 961318056 FHFBZNAYYPQAFZ-QFIPXVFZSA-N 449.389 4.328 0 1 IIAF CSc1nc(C)cc(Oc2ccc([C@@]3(C)N[C@H](C(=O)O)Cc4cccc(F)c43)cc2)n1 962891333 DKQYFQPEISDNRG-FDDCHVKYSA-N 439.512 4.301 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@@](C)(c1cc(-c3cccc(C(F)(F)F)c3)no1)NCC2 962927062 DNPVSGDFJOYMJP-QFIPXVFZSA-N 429.442 4.471 0 1 IIAF CCOc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(Cl)cc1OC 962960466 GMMACFQXFQBOAZ-ACJLOTCBSA-N 432.250 4.367 0 1 IIAF CCOC(=O)[C@@]1(c2ccc3c4c(cccc24)CC3)N[C@H](C)Cc2c(OC)ccc(OC)c21 963614223 WVHXXGKRPIDZHY-JWIGPWBQSA-N 431.532 4.297 0 1 IIAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2NCCCO)cn1 1772642280 FXDMWIMUKCLGKZ-UHFFFAOYSA-N 446.429 4.397 0 1 IIAF Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)c1C 1772646019 GZZIRVOLQBYXQE-UHFFFAOYSA-N 447.547 4.038 0 1 IIAF CC1=CC=CC=CC=CC[C@H](C)NC(=O)C=CC=CC[C@H]2O[C@@H](C=CC=C1)C[C@H](O)[C@@H]2O 2356875688 ZSTCCVJYKCWCOU-WOKGGPCBSA-N 437.580 4.004 0 1 IIAF CCOc1ccc(NC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)cc1 8588984 MZPWSXIEBGZUKU-HSZRJFAPSA-N 431.492 4.366 0 3 IIAF CCN(CC)CCOC(=O)/C(=C/c1cccc(OC)c1)c1cc(OC)c(OC)c(OC)c1 13724707 YBNHIKJVNWEXCL-RCCKNPSSSA-N 443.540 4.147 0 1 IIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc(C)s2)n2nccc2N1 40936677 AHKOOWLZQUXBJC-JOCHJYFZSA-N 437.544 4.030 0 1 IIAF CC(C)CNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1 71318992 YTLXHZXWTRZESG-SJORKVTESA-N 439.478 4.139 0 1 IIAF in-vivo COc1cccc(NC(=S)n2cc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)n2)c1 72127845 YRLPENQUGQKFDF-UHFFFAOYSA-N 441.520 4.217 0 1 IIAF CC1(C)C[C@H](O)C[C@@](C)(CNc2cncc(Oc3cccc(N4CCOCC4)c3)n2)C1 82068790 NLBPZMJIUOVRKG-YADARESESA-N 426.561 4.095 0 1 IIAF CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4c(c3)Cc3ccccc3-4)n2)c(=O)c1=O 101595689 DZSCOPNYGJCJSL-UHFFFAOYSA-N 425.492 4.341 0 1 IIAF CCC(CC)Oc1nn2c(=N)n(CC(=O)c3cc(OC)cc(C(C)(C)C)c3)nc2cc1C 115493945 LARIJMGYYOCKDC-UHFFFAOYSA-N 439.560 4.075 0 1 IIAF COc1cc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc(OC)c1 137150571 UCQWWYPYQLLZIL-UHFFFAOYSA-N 431.294 4.344 0 1 IIAF CCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169328739 VRMSEWQQMNVLKT-SGIRGMQISA-N 432.451 4.346 0 1 IIAF CC(C)CCOc1ccc(Br)cc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 586981383 JWRKYYBNVKMNTP-UHFFFAOYSA-N 427.306 4.393 0 1 IIAF FC(F)(F)c1cc(C2CC2)n(Cc2nc3ccc(I)cc3[nH]2)n1 587117647 HNEZQDVCCRDQSF-UHFFFAOYSA-N 432.187 4.309 0 1 IIAF O=C1c2ccc(O)cc2O[C@](c2ccc(C(F)(F)F)cc2)(C(O)O)[C@H]1c1ccc(F)cc1 587330318 NTMYXFKMOSIWPV-UGKGYDQZSA-N 448.368 4.115 0 1 IIAF NC(=O)c1cc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c[nH]1 587343074 ABUMILWYGUGQGT-JYFHCDHNSA-N 442.446 4.261 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(I)c(F)c1F)[C@@H](C2)C3=O 587430125 YMMBILWXEMGATI-BTDLBPIBSA-N 428.172 4.067 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557324 MSUKSOKPABMUJA-CVDCTZTESA-N 426.371 4.091 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(C(=O)O)cc3)CC2)N1 587768200 LKKQXUOBQGUAGJ-CYBMUJFWSA-N 433.321 4.316 0 1 IIAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCC(=O)O 587791387 IALLTAAYRYPNMT-YBTHPKLGSA-N 438.293 4.074 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OCC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800029 DSGVXSSXALTOLW-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF Cc1oc2c(c1C(=O)O)[C@@]1(CC(C)(C)C2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962640030 NIGPOSNQNIYGFZ-CLJLJLNGSA-N 448.519 4.149 0 1 IIAF Oc1n/c(=C\c2cc3ccccc3o2)c(O)n/c1=C\c1cccc(Oc2ccc(F)cc2)c1 1911571459 CEPGCDVMJFUSFI-BXLBILJFSA-N 440.430 4.223 0 1 IIAF C[C@@H](CCC[C@@H](C)CO)[C@@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356438637 NHNHDZACHWAKJW-VNOUFLIUSA-N 436.677 4.383 0 1 IIAF C[C@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356594217 MQGVVZAELVVNOC-XKZOSKRYSA-N 446.720 4.249 0 1 IIAF C[C@@H](C=C[C@@H](C)[C@H](C)CO)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 2356716440 MLGXWUJUDAONDC-ZVTCEMMRSA-N 446.672 4.469 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 4055906 VONUJVQPVYVJFA-XEQHDAIISA-N 444.959 4.354 0 1 IIAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296994 ABLXQKCOONJZPY-XVSDVWIESA-N 425.287 4.111 0 1 IIAF O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 13476887 VMKIBVJNINANSH-ZCUVORPTSA-N 446.547 4.267 0 1 IIAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccccc3)CO[C@@H]12 25233823 YVZRZFNJUXVJCO-LIONHTAISA-N 446.503 4.352 0 1 IIAF biogenic CC(C)c1c(OC[C@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)nc2ccccc12 26747972 WFJBUGLKYOMEIA-QZTJIDSGSA-N 427.472 4.130 0 1 IIAF in-vitro Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C(C)C)n2C)CC3)no1 28712480 XOPUTZJGNOKLDY-UHFFFAOYSA-N 425.602 4.485 0 1 IIAF O=C(NC1CCN([C@@H](c2cnccn2)c2ccc(F)cc2F)CC1)c1ccc(Cl)cc1 72103466 UTYGTZZYHGKJIT-JOCHJYFZSA-N 442.897 4.392 0 1 IIAF COc1cc(C(=O)N(CCc2ccccc2)C2=C[C@H]3CC[C@H](C2)N3C)cc(OC)c1OC 100538266 JSBSWTSUJPJWAN-NHCUHLMSSA-N 436.552 4.148 0 1 IIAF Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCCN4CCN(C)CC4)c3)o2)cc1 169353065 BNKIGLRCRFULAP-UHFFFAOYSA-N 447.583 4.458 0 1 IIAF CC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(NC)CC4)cn3)nc21 169706785 QIQHZHDHJRCDDH-INIZCTEOSA-N 430.560 4.277 0 1 IIAF C[C@H](NC(=O)C(F)(F)F)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709749 GNKZVNYOAMHOIQ-YWZLYKJASA-N 449.473 4.268 0 1 IIAF O=C(NC[C@H](c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1cccc(Cl)c1Cl 207596058 BWHYGUWMMRBMGY-OAHLLOKOSA-N 448.272 4.211 0 1 IIAF CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC23C[C@H]4C[C@@H](CC(F)(C4)C2)C3)cc1F 225249658 IIPWDUUWYVPIFQ-CFYSCFQDSA-N 439.524 4.080 0 1 IIAF C[C@H]1CO[C@@H]1CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 255262335 RGPNYVBWRHBEEH-LNCIYTDWSA-N 434.661 4.399 0 1 IIAF CC(C)(c1ccccc1)c1noc(N[C@H]2CC[C@H](CNS(=O)(=O)C(C)(C)C)CC2)n1 261166325 RZHOXJPVNANMDN-SAABIXHNSA-N 434.606 4.084 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc([C@H](N)N=O)cc3[nH]2)c1 587048964 MWWHWUGDBLBAFF-OAQYLSRUSA-N 442.907 4.250 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc2c1 587068389 UTBOTVCKACHCIU-UHFFFAOYSA-N 429.933 4.304 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc2c1 587080051 MSRQNNCBQJNNCW-AWEZNQCLSA-N 447.720 4.489 0 1 IIAF O=C(CCCc1nc2cccc(I)c2[nH]1)c1ccc(Cl)cn1 587081650 SHQHKHBBKMSTBI-UHFFFAOYSA-N 425.657 4.422 0 1 IIAF Cc1cc(Br)c(-c2nc3cc(I)cnc3[nH]2)cc1F 587137515 ADFZQGNVDACQSW-UHFFFAOYSA-N 432.034 4.440 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)c1)O2 587391978 VOXFINTZBPCHKO-QJMRKGMQSA-N 436.508 4.287 0 1 IIAF Cc1nn2c(C(F)(F)F)ccnc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558310 WITPCLJKHARRCF-YLJYHZDGSA-N 441.365 4.465 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572070 RDKVKGSGRPBLFB-CVDCTZTESA-N 426.371 4.091 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H]([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587584415 XSXDDTCQRXYQLA-OFJJYEOVSA-N 425.481 4.370 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cccc(C(F)(F)F)c12 587712473 KURQRGQMEHSANW-RBHXEPJQSA-N 429.211 4.337 0 1 IIAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587723905 YRDVMSRCKOGXSF-FVMBUSOISA-N 436.268 4.066 0 1 IIAF Cc1ccc(Cn2ccc3c(c(=O)ccn3-c3ccc(N)c(C(F)(F)F)c3)c2=O)cc1 653866585 AXVKECYVQBSTQG-UHFFFAOYSA-N 425.410 4.110 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2ccc(-c3ccncc3)cc2F)N1 962635882 KRERCJIVYFDAOJ-FXAWDEMLSA-N 432.373 4.475 0 1 IIAF O=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(F)c(Cl)c1 1772574777 VIWNTDGHOMVIMW-FXAWDEMLSA-N 438.877 4.410 0 1 IIAF CC[C@@H](CO)NC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772645433 DEMNEVJXIZZPBC-HVJHFUJKSA-N 427.508 4.373 0 1 IIAF Cc1ccc(CNC(=O)c2cccc([C@@H](C)Oc3cccnc3N=c3[nH]ncs3)c2)cc1 1857643943 UKPCVTQUBPXJFA-QGZVFWFLSA-N 445.548 4.477 0 1 IIAF COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCc3c([nH]c4ccccc34)C2)cc1OC 1857771576 HMBQGJIHKMXFSG-QHCPKHFHSA-N 446.555 4.074 0 1 IIAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CCC[C@]([C@H](C)OC(=O)CC(C)C)(C1)[C@H]23 2356558425 ZIXDAUWAQSDHPL-QDGYSGKQSA-N 438.568 4.013 0 1 IIAF O=C(NCC12CC3CC(CC(C3)C1)C2)C1=CC2=N[C@H](c3ccco3)C[C@H](C(F)(F)F)N2N1 104046019 XZPNAKLXECNGLG-GRWLRTQVSA-N 448.489 4.091 0 3 IIAF Cc1ccc2c(c1)[nH]c(=O)n2C1CCN(C[C@@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 27900818 CSWPXFJLPYOJHN-OAHLLOKOSA-N 448.350 4.422 0 1 IIAF Cc1ccn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12 29040590 BJJWDEPCHGGZCH-UHFFFAOYSA-N 437.406 4.076 0 1 IIAF Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C/I)N3C)cc1 36177215 JYVUVBBGJVSAKX-BTFBGSDSSA-N 425.310 4.053 0 1 IIAF COCCCn1c(NC(=O)c2ccno2)nc2cc(CN(C)C3CCCCC3)ccc21 40835107 BWFHAYMCXKIPLB-UHFFFAOYSA-N 425.533 4.078 0 1 IIAF Cc1cccc2cc(C(=O)Nc3ccccc3C(=O)N[C@H](Cc3ccccc3)C(=O)O)[nH]c12 45300826 BDMGBGKHOMXWFN-JOCHJYFZSA-N 441.487 4.154 0 1 IIAF Cc1ccc(C(=O)NC2CC2)cc1Oc1nnc(C)c2c1cnn2-c1ccc(F)cc1F 49033891 KYFXLPVTHUBQLL-UHFFFAOYSA-N 435.434 4.395 0 1 IIAF O=C(c1ccno1)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72102255 YJGOFSXULJRCND-HXUWFJFHSA-N 430.430 4.072 0 1 IIAF c1ccc([C@@H](c2ccco2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 95610678 TXENEMRXNGJVES-DEOSSOPVSA-N 436.519 4.320 0 1 IIAF COc1ccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccc(OC)cc3)cc2)cc1 100109400 OVNINWICWYXMBY-QEIWAGNOSA-N 429.520 4.343 0 1 IIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccccc2)cc1F 103222386 YPNRWANHWDITLN-FQEVSTJZSA-N 426.517 4.207 0 1 IIAF COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccccc4Cl)c(=O)c23)n1 103296345 HQXFVYMYIXTVOK-UHFFFAOYSA-N 438.871 4.006 0 1 IIAF O=S(=O)(Nc1cc(-c2cnc3ccc(Cl)nn23)cnc1Cl)c1ccc(F)cc1 113758941 SKKQEXMZERSRCK-UHFFFAOYSA-N 438.271 4.038 0 1 IIAF CC1=NC(=O)N[C@H](c2ccc(OCCCOc3cc(C)nc4ccccc34)cc2)[C@H]1C(=O)O 169720035 CEAPOXDTZKEKFC-XZOQPEGZSA-N 447.491 4.317 0 1 IIAF COC(=O)c1ccc(-c2cc(Nc3cccc(N4CCC[C@@H]4C)n3)c3nccn3n2)cc1 207348046 GHRHSDCPMOVNPC-INIZCTEOSA-N 428.496 4.310 0 1 IIAF CCS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1 587081330 OFCDNBNQZGSGEG-UHFFFAOYSA-N 437.912 4.387 0 1 IIAF Fc1c(Br)cc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2c1F 587085037 MVLGSXOVAWVRPK-UHFFFAOYSA-N 428.668 4.431 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3ccc(F)cc3)[nH]c2c1 587171420 ZLIGDHBGHQZREJ-UHFFFAOYSA-N 427.457 4.090 0 1 IIAF Cc1c(Br)ccc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c12 587203001 MHYIVVFLMKGMGS-HNNXBMFYSA-N 432.274 4.076 0 1 IIAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c(O)c1 587240036 FLUUZFMKQKZUAP-UHFFFAOYSA-N 428.492 4.127 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1nnn(-c3cccc(Br)c3)c1C)O2 587374046 WTPXZHICGOVINI-FQEVSTJZSA-N 427.302 4.109 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(-c3ccccc3F)nc1-c1cn(C)nc1C)O2 587385327 NAPVLESVCPDNIA-JOCHJYFZSA-N 431.471 4.317 0 1 IIAF CC(=O)OC[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570012 UAMGPTFIXFJPGT-NFBKMPQASA-N 426.371 4.091 0 1 IIAF C[C@H]1CN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)C[C@@H](C)O1 587580648 CLMHWHLJTSUAMT-LTHMYIFWSA-N 432.476 4.104 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581013 UOWMHVDCTIQXGF-KBMIEXCESA-N 447.443 4.139 0 1 IIAF O=C(C1CCN(Cc2ccc(F)cc2Cl)CC1)n1ncc2ccc(Cl)cc2c1=O 587651425 JCVOIVVVZIKRLG-UHFFFAOYSA-N 434.298 4.395 0 1 IIAF CCn1cc(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587722202 RMOFULULUTXNDG-XTZNXHDOSA-N 430.268 4.072 0 1 IIAF COc1ccc(CNC(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587757937 VOADAKAEFQOJOH-LRTDBIEQSA-N 435.337 4.053 0 1 IIAF CC[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962731432 RTAAMKZRPXSUQG-QLVMHMETSA-N 426.479 4.337 0 1 IIAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1COc1ccccc1OC 962909313 LLAMKIJRKYOMCQ-CYFREDJKSA-N 437.467 4.110 0 1 IIAF Cc1ccc2cc([C@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)c(O)nc2c1 962928285 XFJSEHVXNWZJGG-ZEQRLZLVSA-N 442.471 4.435 0 1 IIAF CCCC[C@]1(c2ccc(C3OCCO3)s2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963227282 GLPIKDMQDLBZDQ-DVECYGJZSA-N 438.549 4.374 0 1 IIAF Nc1cccc2c1CC[C@]21c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963452474 XIPOLEACPMFLAV-WNCULLNHSA-N 437.499 4.092 0 1 IIAF CS(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1 1857551670 OGYFEKDOKSVIOK-UHFFFAOYSA-N 427.425 4.141 0 1 IIAF O=C(Cc1ccccc1)N1N=C(c2cccc(OC(F)(F)F)c2)C[C@]1(O)C(F)(F)F 1857636904 FCXXRJDOZWJOIR-KRWDZBQOSA-N 432.320 4.015 0 1 IIAF Cc1cc(C)nc(NC(=S)N2C[C@@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3C2)c1 1857638644 DTLWBYKRCQNEGP-ROUUACIJSA-N 434.531 4.478 0 1 IIAF CC1=CC[C@@H]2[C@H](C=C(C)[C@@H]3[C@@H]2[C@H](O)[C@H](C=CC=CC(=O)O)O[C@@H]2[C@H](C)CCO[C@@]32C)C1 2356722776 PGBJDDGVFZUUMK-WTSIJMGYSA-N 428.569 4.292 0 1 IIAF CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)SC[C@H](N)C(=O)O 2356825848 HUHAANSJHKXOQG-LBPRGKRZSA-N 429.753 4.003 0 1 IIAF COc1cc2nc(=S)n3[nH]c(COc4ccccc4Br)nc3c2cc1OC 103763032 MQQKUGIAOXOHDF-UHFFFAOYSA-N 447.314 4.299 0 3 IIAF Cc1ccccc1CN1CCN(c2ncc(C(=O)NCc3ccc(F)c(F)c3)s2)C1=O 205207668 RUZUAPHWELERSE-UHFFFAOYSA-N 442.491 4.102 0 3 IIAF COC(=O)[C@]1(O)C[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1c1ccc(Cl)cc1 263590377 WHCKXZJKWNQZRL-OTNCWRBYSA-N 435.907 4.447 0 3 IIAF Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2C(N)=O)c1C 13782450 MCLUDZBONQYSJK-UHFFFAOYSA-N 427.526 4.057 0 1 IIAF NC(=O)c1cc(/C=C/C(=O)N2CCOCC2)ccc1Sc1ccc(Cl)cc1Cl 13814888 SVYQDCOHYDAZPE-QHHAFSJGSA-N 437.348 4.116 0 1 IIAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C(=O)CN1Cc1ccco1 16032625 WSHCYRJRTGRFBH-ZJSXRUAMSA-N 445.906 4.299 0 1 IIAF biogenic O=S(=O)(NCCSCc1ccco1)c1ccc(-c2cc(C(F)(F)F)no2)s1 20581170 WFSGBMQDXYZZNV-UHFFFAOYSA-N 438.474 4.227 0 1 IIAF O=C(O)C[C@@H](c1c[nH]cn1)N(CCc1ccc(F)cc1)Cc1cnc(-c2ccccc2)[nH]1 28123040 DWJQZIHHRDLINO-QFIPXVFZSA-N 433.487 4.200 0 1 IIAF O=C(O)C[C@H]1CCCC[C@H]1n1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O 29569792 KWPKVWUWXHGMDP-UYAOXDASSA-N 428.492 4.431 0 1 IIAF Nc1nc(N[C@H]2CCCC[C@H]2NS(=O)(=O)c2cccc3ccccc23)nc2ccccc12 34802016 BZOQBKLUIVOIDA-LEWJYISDSA-N 447.564 4.067 0 1 IIAF COc1ccc(-c2c3cc(OC)c(OC)cc3cc(=O)n2NC(=O)OC(C)(C)C)cc1 45354253 JAWVOGMXOFTLLP-UHFFFAOYSA-N 426.469 4.173 0 1 IIAF O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)C[C@H](c2cccnc2F)CC1 49089886 QQFZIJVFVZPNPI-GOSISDBHSA-N 434.467 4.435 0 1 IIAF c1cnc(NCc2ccc3[nH]ncc3c2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1 66114557 XSLTXDDPGLKZEV-UHFFFAOYSA-N 441.451 4.135 0 1 IIAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ccncc2n1-c1ccccc1 72180333 SBBODXSOBKNATM-UHFFFAOYSA-N 428.511 4.109 0 1 IIAF CCCCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82084603 XKIYAMDHYUCRHH-SFHVURJKSA-N 443.594 4.351 0 1 IIAF Cc1cccc(-c2cn(CC(=O)N3CCN(c4ccccn4)CC3)c(-c3ccccc3)n2)c1 96284535 FTYFZVAIHWGNGW-UHFFFAOYSA-N 437.547 4.269 0 1 IIAF CC(C)CCNC(=O)Cn1cc(-c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)cn1 98209202 MBGGBSBQBVZBHN-UHFFFAOYSA-N 427.512 4.132 0 1 IIAF in-vitro COc1cccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3cccc(OC)c3)cc2)c1 100096520 UJEUYGHPIFVLDQ-QEIWAGNOSA-N 429.520 4.343 0 1 IIAF CCOC(=O)[C@H](C)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1 103195326 OHACCMNOCKGYOU-ZETCQYMHSA-N 448.904 4.044 0 1 IIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CNCCO1 114821844 PRVHVZIMFXZSQV-CYBMUJFWSA-N 435.311 4.056 0 1 IIAF CCCCCCC(=O)[C@@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169366461 FCHDEYAUSQPNNT-RQDIJNAHSA-N 437.580 4.176 0 1 IIAF Cc1nc2cccc(-c3[nH]c4c(c3Br)C(=O)NCC4)c2nc1NC(C)(C)C 206088227 XGCMEAHEGFLCSF-UHFFFAOYSA-N 428.334 4.192 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 299877451 HIBJQWBCAARPGE-CCMJGWDWSA-N 438.330 4.291 0 1 IIAF CS(=O)(=O)c1cccc(-c2nc3c(Br)ccc(Br)c3[nH]2)c1 586926302 NCCBATSRBIWKEV-UHFFFAOYSA-N 430.121 4.158 0 1 IIAF Cc1cnc(Cl)c2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c12 586944780 VSYGQXBCBKNIJH-UHFFFAOYSA-N 432.958 4.169 0 1 IIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 586985135 REETYMPVCCPOLI-LBPRGKRZSA-N 428.117 4.447 0 1 IIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(CCO)cc3[nH]2)c1C 587165568 DFTROFANPXTMPT-UHFFFAOYSA-N 435.499 4.433 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2=O 587490072 WHPSPZIILBVSKM-QHCPKHFHSA-N 429.538 4.010 0 1 IIAF COc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F 587554410 DEGCICYZSJDGCP-URXFXBBRSA-N 438.407 4.262 0 1 IIAF Cc1nn(C)cc1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)C(F)(F)F 587621948 QIWYZVCHCYHDMO-UHFFFAOYSA-N 426.196 4.261 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCOc2ccccc2C(N)=O)N1 587751228 WYLNVWGJNODFKD-ZSEKCTLFSA-N 435.337 4.296 0 1 IIAF Cc1cc(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cncn1 587757220 GHRBSMVDKMZRFP-LHSJRXKWSA-N 429.337 4.468 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587770133 CHZDFJBZLSPZGD-POLMBAAHSA-N 425.342 4.490 0 1 IIAF Cc1cc2cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c3nnnn3c2cc1C 587792505 ILYWHOPNETXWFY-YUNKPMOVSA-N 440.320 4.420 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793327 DIRDCVJSRQSHEW-RCDICMHDSA-N 448.332 4.197 0 1 IIAF F[C@H]1CCN(CCO[C@@H]2C[C@H]3C[C@H]2CN3c2ncnc3scc(-c4ccccc4)c23)C1 653768443 LVMINFRDIPFWOO-CTAFRAEOSA-N 438.572 4.386 0 1 IIAF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccccc1Cl)c1ccccn1 653863962 MLEPEHPCKKCVIP-QFIPXVFZSA-N 444.926 4.355 0 1 IIAF Cc1ccc([C@@]2([C@H]3CCC[C@@H](C(=O)O)C3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c(C)c1 962924610 ULEHAZBHMVVTKG-YONGWMJJSA-N 425.500 4.176 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C[C@@H](NC(=O)C(F)(F)F)c3cccc(OC)c32)N1 962946556 HVYCBCVAISSZBM-USRYEYIWSA-N 443.469 4.468 0 1 IIAF C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C3CCOCC3)c2)ncc1Cl 1772654584 WUOCHAVLTKNGCC-UHFFFAOYSA-N 440.891 4.338 0 1 IIAF COc1ccc([C@@H](CC(=O)Nc2ncccc2C)N2Cc3ccccc3C2=O)cc1OC 8592276 FBZOBWFMYHAAPA-HXUWFJFHSA-N 431.492 4.133 0 3 IIAF Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2ccc(CN3CCCCC3)cc2)CC1 8680688 ICJCBXYUQYODIT-UHFFFAOYSA-N 441.019 4.395 0 3 IIAF O=C(N/C=C(\c1ccccc1)n1c(=O)[nH]c2ccccc21)c1ccc(Br)cc1 205863164 LOADPHDXFOIKRC-XSFVSMFZSA-N 434.293 4.369 0 3 IIAF Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1ccccc1)C(=O)N2 16680665 BTRQCTQTQSTCJD-GOTSBHOMSA-N 440.478 4.202 0 1 IIAF CCCCN(C)c1ccc2nc(-c3ccccc3OC)n(C[C@@H]3CCCNC3)c(=O)c2c1 28712133 QTMCHHWITGOFQV-LJQANCHMSA-N 434.584 4.308 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 28759167 TWNQTEKQRQGYTH-VHNHZUMYSA-N 445.648 4.479 0 1 IIAF CCCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 28821853 QBQQQBWCKCGKLI-PAHONEIHSA-N 435.586 4.009 0 1 IIAF C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82070436 HFYNLDQMFVMZQA-CYBMUJFWSA-N 449.454 4.143 0 1 IIAF O=C(NCc1ccccc1)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1 82133399 TWHXHGFFABBECL-UHFFFAOYSA-N 438.487 4.414 0 1 IIAF c1ccc2c(NCCN3CCN(CCCN4CCCCC4)CC3)c3c(nc2c1)CCCC3 84669569 MWMSOQAYRWQUFR-UHFFFAOYSA-N 435.660 4.019 0 1 IIAF Cc1noc(Cn2nc3ccc(-c4ccc(Oc5ccc(Cl)cc5)cc4)cn3c2=O)n1 95560096 WWFCNKUCFKPXRI-UHFFFAOYSA-N 433.855 4.348 0 1 IIAF O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1 95577408 UMAINBPASNFACL-UHFFFAOYSA-N 426.438 4.422 0 1 IIAF C[C@@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 96170629 VAFGRMAYAKICTQ-JUTIIYIPSA-N 445.408 4.270 0 1 IIAF FC1(F)C[C@@H]1Cn1cnc2ccc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)cc21 114771476 WIHZUKHTSFNNME-CQSZACIVSA-N 425.439 4.188 0 1 IIAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cccc43)cccc21 143601411 ZDCLVKXQNWEXKX-QGZVFWFLSA-N 431.414 4.001 0 1 IIAF CCSCCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@@H]1c1coc2ccccc2c1=O 169686970 OGIQWCXEXQOGBR-FGZHOGPDSA-N 439.533 4.271 0 1 IIAF Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1 213941838 XCHXGNJKMSFNTQ-UHFFFAOYSA-N 439.559 4.156 0 1 IIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c([C@@H]2CCCO2)nc1C#N 219054091 AVBJTVWYXKPBRN-QHCPKHFHSA-N 437.503 4.220 0 1 IIAF CC(=O)N[C@H](Cc1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccc(Br)cc1 586985162 KUJZLJCTASEKMU-GFCCVEGCSA-N 428.117 4.447 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(Br)cnc3[nH]2)cc1 587042152 IVZZNGJXCUFSEL-HNNXBMFYSA-N 433.331 4.007 0 1 IIAF Cn1nc(-c2nc3cc(C(=N)N)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130670 OBERDOUNWPXLRP-UHFFFAOYSA-N 433.422 4.064 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)O)c(Br)c1)CC2=O 587456626 SMLJMCYZAXRPOJ-SFHVURJKSA-N 435.270 4.277 0 1 IIAF CCOC(=O)c1ncc(Cl)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553726 VLPMOOZHRSMFJX-FDDCHVKYSA-N 439.851 4.494 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594484 MKWQTDQZLWEVBX-PXDATVDWSA-N 431.492 4.358 0 1 IIAF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)c(C(=O)Nc3ccc4c(c3)OCCO4)c2c1 587650836 VCDMWSDIZRLULD-UHFFFAOYSA-N 448.500 4.262 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Br)cc(C(=O)O)n2C)N1 587677867 JDPBCGGXKBQNRC-WJWGPLDTSA-N 446.114 4.011 0 1 IIAF CC(=O)N1CC[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(F)cc2C1 587729887 ICXGQSAINZUERM-XUSGNXJCSA-N 435.312 4.257 0 1 IIAF COC(=O)c1sc2ncc([C@]3(C)N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)cc2c1C 962727667 ADLWKDHJACPBQI-IERDGZPVSA-N 448.466 4.301 0 1 IIAF C[C@@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)NC1=N 1772657634 NHAKNDZGVHHIEX-IAGOWNOFSA-N 433.356 4.219 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccc(F)cc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1857554884 NRTOQQUFECNALA-JQVVWYNYSA-N 444.399 4.135 0 1 IIAF Cc1nn(C)cc1NC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1F 1857558594 LSHBRESJOLLYTF-GSYFSXNLSA-N 435.503 4.132 0 1 IIAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@H]2C 1857610644 VFCOQWDSMKTDCV-KBPBESRZSA-N 444.626 4.185 0 1 IIAF CC(=CC[C@@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)C=C[C@@H](O)C=C(Cl)CCO)N1)C(=O)O 2356306328 AASNHMKFRLWUOJ-PBRHZFIZSA-N 425.997 4.147 0 1 IIAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356313877 IKRLEBIHGDBHPR-NSHGMRRFSA-N 449.530 4.493 0 1 IIAF COC(=O)[C@@H]1[C@H]2C=C[C@@H](C23CC3)[C@@]1(C(=O)OC)[C@H](Cc1ccccc1)C(=O)c1ccccc1 2356375027 NKOFBPVTMZUYHB-YMEVAXIUSA-N 444.527 4.273 0 1 IIAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@]1(C)C3=C(CC[C@@H]12)C(=O)N(CCc1cnc[nH]1)C3 2356590755 ZXRIQXGAUDNIGV-YWZYQONRSA-N 425.573 4.198 0 1 IIAF C[C@@H]1O[C@H](OCCCCCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356596423 LAOIIVMDNNIKFB-GGWAELBDSA-N 447.528 4.021 0 1 IIAF COc1ccc(CCCNC(=O)[C@H]2Cc3c(-c4cccc(C(C)=O)c4)ccnc3O2)cc1 61905179 IFTFUAVOYUOBFJ-XMMPIXPASA-N 430.504 4.012 0 3 IIAF COC(=O)[C@]1(O)C[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N1c1ccc(Cl)cc1 206046996 WHCKXZJKWNQZRL-SGIRGMQISA-N 435.907 4.447 0 3 IIAF CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 756327 BJPAZIYKXVMNLY-JPYJTQIMSA-N 437.584 4.017 0 1 IIAF CCN(CC)C1CCC([C@@H]2c3cc4c(cc3O[C@H](N3CCOCC3)[C@H]2C)OCO4)CC1 1642014 OHPQBXGMPNAMEP-ZHPMELPASA-N 430.589 4.086 0 1 IIAF Cc1ccc(S(=O)(=O)NCCCC[C@H](CCCc2cccnc2)CCC(=O)O)cc1 13730345 YCTQSHYLYBXRHR-HXUWFJFHSA-N 432.586 4.343 0 1 IIAF O=P(O)(O)[C@H](CCCc1ccc(-c2ccc(-c3ccccn3)cc2)cc1)S(=O)(=O)O 13746394 KJQOKKXIAMQWBI-NRFANRHFSA-N 447.449 4.130 0 1 IIAF CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@@H]2CC[C@H](C1)N2Cc1ccc(F)cc1 28530556 WVUZZGNQHVFNKJ-SRUWGHPBSA-N 441.934 4.326 0 1 IIAF O=C(NCC1CCOCC1)c1cnc(Nc2ccc(F)cc2Cl)nc1C(F)(F)F 28645375 DAPUKKRDKNHLNB-UHFFFAOYSA-N 432.805 4.188 0 1 IIAF O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)N1CCC[C@@H](CO)C1 43020459 ZAXPNQCHLXWUKI-LJQANCHMSA-N 430.976 4.433 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2ccc(Cl)nc2)CC1 64539726 PYAOQYAMUPHLJZ-UHFFFAOYSA-N 442.825 4.060 0 1 IIAF COc1ccc([C@@H]2SCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)cc1O 72106782 YSJXDWTZDBKGGF-NRFANRHFSA-N 429.929 4.289 0 1 IIAF Cc1cccc(-c2nc(NC3CCCC3)ncc2C(=O)NCc2ccc3c(c2)OCO3)c1 82145592 WSJVJJDPPAONRQ-UHFFFAOYSA-N 430.508 4.465 0 1 IIAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccccc1 169240509 IUKGSTWXUDSCOV-STWLZBDKSA-N 446.572 4.411 0 1 IIAF CCCOC(=O)[C@@H]1[C@H]2C(=O)C[C@@H](c3ccc(OCC)cc32)[C@H]1C(=O)OCC[Si](C)(C)C 200068806 TXCRINULVTWJNQ-BDKRGJGYSA-N 446.616 4.306 0 1 IIAF COCCN(Cc1ccc(Cl)cc1)C(=O)[C@@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1 205412929 CCNMCOMJTSDNSG-RUZDIDTESA-N 442.987 4.166 0 1 IIAF CN1CCCN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C1=O 261121411 JOECNFGHVAPEGS-GSXCWMCISA-N 428.483 4.282 0 1 IIAF COc1cc2nc([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2cc1F 586935528 ISAZUJQPRMWEOZ-HNNXBMFYSA-N 437.562 4.100 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(Cc3ccc(Br)c(C)c3)[nH]c2c1 586975959 HNCGWHUZKNDEBV-UHFFFAOYSA-N 436.375 4.303 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cccc(OC)c4[nH]3)ccc2s1 587033144 DXFXXEIQMXSGGL-UHFFFAOYSA-N 439.493 4.118 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(C(=O)O)cccc4[nH]3)cc2)c1C(F)(F)F 587115447 UQIBUZOMRARESK-UHFFFAOYSA-N 444.369 4.309 0 1 IIAF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2c(O)nc(S)nc2[nH]1 587121430 CYASHMCXXKGRCJ-UHFFFAOYSA-N 425.417 4.345 0 1 IIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548071 MXXDJGOVPXMDOC-QFBILLFUSA-N 434.370 4.078 0 1 IIAF C[C@]1(CCc2ccc(OCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592407 GYEPKZRLZNRWBC-RCZVLFRGSA-N 434.444 4.209 0 1 IIAF Cc1nc(-c2cnccn2)sc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615671 XLCARZMJAOTUQB-WZONZLPQSA-N 431.473 4.491 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3nc4ccccc4n3C)c(=O)c3ccccc23)c(O)c1 587666394 ATDLVKSFOOJFBD-UHFFFAOYSA-N 439.519 4.491 0 1 IIAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1ccnc1 587754340 LNIXNTCAMKKANF-YEJXKQKISA-N 430.321 4.465 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC(N)=O)c3ccccc23)N1 587758078 PHZSOVXUDSPFFP-GTJPDFRWSA-N 430.321 4.042 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(=O)O)cc2)(c2cc[nH]c2)N1 587790888 JYMASDWNQNBXIJ-LAJNKCICSA-N 429.289 4.441 0 1 IIAF CCOc1cc(CC(C)=O)c(OCC)n1C[C@@H](c1cccc(Br)c1)N(C)C 587941956 YOIRFNPAUVRXKC-IBGZPJMESA-N 437.378 4.482 0 1 IIAF COCCCN1CCc2ccc(OC)cc2[C@@H]1c1cccc(I)c1 961327772 UZWVKRISNDOYNL-FQEVSTJZSA-N 437.321 4.284 0 1 IIAF Cc1c(O)ccc2c1[C@@](CCCCCCC(=O)O)(c1ccc(F)cc1F)N[C@H](C(=O)O)C2 963522730 GOHFGPLRAIXXCC-YADARESESA-N 447.478 4.247 0 1 IIAF C[C@@H](c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1)N1Cc2ccccc2C1=O 1857568598 WOAADBCGYZKVBT-INIZCTEOSA-N 427.508 4.012 0 1 IIAF Cc1cccc2nc(SCc3ccc(C(=O)Nc4ccccc4N)cc3)n(C)c(=O)c12 1857589185 BPBXCOLYYWJLJW-UHFFFAOYSA-N 430.533 4.369 0 1 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 772517 AOUGZZNQYTUCCC-MJGOQNOKSA-N 439.314 4.359 0 1 IIAF CCc1ccc(C(=O)N(CCN2CCN(c3ccccc3OC)CC2)c2ccccn2)cc1 13739996 DJVXQPBXBOXGKH-UHFFFAOYSA-N 444.579 4.122 0 1 IIAF CCCC(CCC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1 40873254 WAYXGQQAAJBVKY-LRJKXPEMSA-N 444.446 4.406 0 1 IIAF C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1CCCN(C(=O)NC2CCCCC2)C1 45255051 FVOQLVBIUBXWJR-RTBURBONSA-N 447.587 4.370 0 1 IIAF Cc1cn(Cc2ccc(F)cc2F)c2c(-c3cc(NS(C)(=O)=O)on3)cc(F)cc12 49067024 WOEFCRFMQMIBKX-UHFFFAOYSA-N 435.427 4.442 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@@H](c3ccc(F)cc3)C2)cc1 95562002 LIMLIMRSYUBBAB-QPPBQGQZSA-N 432.451 4.352 0 1 IIAF CCS(=O)(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 100636768 FXABXQYCUOVJEI-KDURUIRLSA-N 435.659 4.050 0 1 IIAF C[C@H](NC(=O)c1ccno1)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709497 HHCPMSAPRRCWJR-YOEHRIQHSA-N 446.429 4.237 0 1 IIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC[C@@]3(C)CCOC3)c2n1 207628408 SPPGGNPUFQYLST-XMMPIXPASA-N 445.527 4.016 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)O)[C@](C)(O)[C@H]1O 238764186 OTXKTQXPSVVIOE-OQUGQKHVSA-N 438.605 4.330 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(Br)c(C)nc3[nH]2)cc1 587040720 AVMKWQLRSDDEGL-INIZCTEOSA-N 447.358 4.315 0 1 IIAF CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@H]2Cc3c(nc4cccc5c4c3CC5)[C@H]2C1 587214391 YUFBCFFEHSTHNO-YVQJJSLMSA-N 430.548 4.315 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](NC(=O)C(F)(F)F)c2ccsc21 587459464 CRPLQUURLHGJSB-DJJJIMSYSA-N 425.428 4.390 0 1 IIAF O=C(O)CC[C@@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550467 BDMZJILRCKMOKE-KNQAVFIVSA-N 425.824 4.163 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3cccc(C)n3)c(=O)c3ccccc23)cc1OCC 587669372 KXYQWNBADNHMNJ-UHFFFAOYSA-N 429.476 4.253 0 1 IIAF CCn1cc(Br)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587679204 DUQCTSDEHHMJPG-XXFAHNHDSA-N 431.147 4.365 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OC(=O)c3ccnn3C)cc2)N1 587758273 IIPCEMUDEHTETP-FKIZINRSSA-N 444.304 4.165 0 1 IIAF COc1nc(N2CCCC2)ccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587765222 IUKOHXUBYPQWOX-LRTDBIEQSA-N 434.353 4.390 0 1 IIAF COC(=O)COc1c(C)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C 587789390 BSBVPMQXKROEJA-RBZFPXEDSA-N 436.321 4.380 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)Oc1ccc(C(C)=O)cc1 587867665 MDISSJAUPIFMEJ-ZDUSSCGKSA-N 433.386 4.283 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2ccc3ncnc(Cl)c3c2)N1 962921275 GQBQKFFVLHRXEW-VXKWHMMOSA-N 447.878 4.469 0 1 IIAF CCOC(=O)COc1c(Cl)cc(Cl)cc1[C@H]1NCCc2c1c(C(C)C)nn2C 962921354 SVZSNUVCJHEBRF-LJQANCHMSA-N 426.344 4.027 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccnc(-c2ccco2)c1 963152381 UUBSEDFXRUDDOY-RDJZCZTQSA-N 427.482 4.134 0 1 IIAF CN(Cc1cc(-c2ccccc2)on1)C(=O)c1cc(COc2c(F)cccc2F)on1 11661508 OGITZKZJCWVBBR-UHFFFAOYSA-N 425.391 4.459 0 3 IIAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1 776816 HRJZLJORNFFWII-RBUKOAKNSA-N 440.471 4.198 0 1 IIAF COc1cc(C(=O)OCCn2nc(-c3ccc(Cl)cc3)[nH]c2=S)cc(OC)c1OC 1659381 IMKZBGWMHGPYSU-UHFFFAOYSA-N 449.916 4.144 0 1 IIAF O=C(NCCOCCO)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)cc1F 2482180 HBUBDWGURGSZSI-UHFFFAOYSA-N 439.270 4.193 0 1 IIAF CCN(CC)CCOc1ccc(NC(=O)C2=CC=C[C@@H]3C(=O)c4ccccc4N[C@@H]23)cc1 26476114 HXSPLOASCNVZHA-XUZZJYLKSA-N 431.536 4.135 0 1 IIAF COc1ccc(C(=O)C2=[N+](C)CCc3cc(OCc4ccccc4)c(OC)cc32)cc1OC 27561323 GXTABJYCMZXUHZ-UHFFFAOYSA-N 446.523 4.162 0 1 IIAF COC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1 38839470 ZELKHLBDQHQEJW-FZVBIWHZSA-N 428.569 4.028 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3cc4cc(F)ccc4oc3=O)cc2)cc1 49113745 IXFSDMUXOYZTKN-UHFFFAOYSA-N 437.448 4.272 0 1 IIAF CCn1c(=O)n([C@@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ncccc21 71315942 IDXXQXPYKNNTDF-GOSISDBHSA-N 440.507 4.263 0 1 IIAF COc1cccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2ccccc2Cl)c1 95894680 WOAUBZGAPTUEMV-DSITVLBTSA-N 448.950 4.338 0 1 IIAF CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118925036 MLULULTZNSKKMF-XLVIIDFLSA-N 436.677 4.381 0 1 IIAF c1cc2c3cnc(Nc4ccc(NC[C@@H]5CCCCN5)nn4)nc3n(C3CCCC3)c2cn1 169706682 KJBBGHICCXANDK-INIZCTEOSA-N 443.559 4.182 0 1 IIAF CC(C)c1noc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)cc2)C3)n1 204905556 SVGDBEIHUBDUHB-UHFFFAOYSA-N 447.601 4.452 0 1 IIAF CCOCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261188226 YDSLGYGXMJYMOS-XUTJKUGGSA-N 430.589 4.086 0 1 IIAF O=c1cc(CO)oc([C@@H]2C=C(c3ccccc3)Oc3ccc(Br)cc32)c1O 299865905 OHKJWLONEQMLQC-MRXNPFEDSA-N 427.250 4.166 0 1 IIAF COc1ccc(-n2ncc3c4nc(OC)c(S(=O)(=O)c5ccccc5)cc4ccc32)cc1 473089673 SNEKPJMLVXXBNR-UHFFFAOYSA-N 445.500 4.424 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(C(=O)N(C)C)cc3[nH]1)N2 587030801 ILFQQFHCVHYDSP-DZZSIBQASA-N 441.582 4.392 0 1 IIAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c(C2CC2)n1 587229879 KVMYCBZZAYXWRK-UHFFFAOYSA-N 434.422 4.287 0 1 IIAF CCOC(=O)[C@]1(c2ccc3c(c2)CCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357808 OSTKAMNPMAANHG-JYFHCDHNSA-N 448.446 4.284 0 1 IIAF N[C@H](Cc1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)C(=O)O 587508898 GBEGKVZEGRGOGM-YWEHKCAJSA-N 441.527 4.429 0 1 IIAF O=C(c1cccc(Br)c1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540253 MBESMHWMXDLEKS-DYESRHJHSA-N 425.234 4.368 0 1 IIAF CC[C@]1(c2ccccc2OCC(=O)N(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569695 GYPFLPYOKZQOMK-JYFHCDHNSA-N 447.487 4.126 0 1 IIAF COC(=O)Cn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587575173 DAFQZJUCXIJGFW-RDGATRHJSA-N 429.428 4.223 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1nn(-c3ccccc3)nc12 587582750 QSOSWJWLXYFOKX-PXDATVDWSA-N 425.444 4.166 0 1 IIAF O=C(c1ccn(COc2cccc(Cl)c2Cl)n1)n1ncc2ccc(Cl)cc2c1=O 587650950 IJHHNLTXOHMEGC-UHFFFAOYSA-N 449.681 4.278 0 1 IIAF CC(=O)Nc1cccc(NC(=S)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1 587660375 BWWNYMLQJZFZPV-UHFFFAOYSA-N 432.480 4.406 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)C(F)F)cc2)N1 587721536 WLYOQRUYMUVTEK-MLCYQJTMSA-N 448.304 4.382 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1COC[C@@H]2CN(Cc2ccccc2)C1 587777033 YSADKAXRKBPTGO-JYISGYRJSA-N 445.376 4.096 0 1 IIAF CSc1ccc([C@]2(CCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(Cl)c1 963033211 QIJSYDQQFYJNNM-XMHCIUCPSA-N 430.957 4.224 0 1 IIAF c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@@H]4c2cnc(N3CCCC3)nc2)cc1 963817479 NDGPDMYCXALCEQ-XMMPIXPASA-N 425.536 4.372 0 1 IIAF CCC1(CC)C(=O)NCC[C@@]12c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963841463 OZSYEOOIVUUTNB-IQGLISFBSA-N 444.572 4.153 0 1 IIAF COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1 36382405 ZSTIQXNRBCBESP-QFIPXVFZSA-N 443.551 4.046 0 3 IIAF O=C(NCC1CCOCC1)[C@H]1Cc2c(-c3ccccc3Oc3ccccc3)ccnc2O1 61895784 RRVDFXWJCAVDEJ-XMMPIXPASA-N 430.504 4.387 0 3 IIAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccoc2)cc1 769927 NXJXZKNIORDGQO-NOZRDPDXSA-N 447.535 4.195 0 1 IIAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCc1ccccc1N 772775 UTPDFXXEKZYWAI-JTHBVZDNSA-N 435.911 4.339 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCC(C)(C)CO 4154313 JDJNXNBMQSBDOJ-TZIWHRDSSA-N 448.922 4.104 0 1 IIAF Cc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N23)c1 15953648 XTLADFSUJOHWKD-SQHAQQRYSA-N 435.527 4.361 0 1 IIAF biogenic CC(=O)O[C@H]1CC[C@@]23Oc4c(c(O)cc5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C1(C)C 32066897 PYXJLZDIRGAZQG-RGXVLITJSA-N 427.541 4.113 0 1 IIAF COc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1 42887402 FIMWAKPEWMTONO-UHFFFAOYSA-N 432.851 4.118 0 1 IIAF CCN(CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(F)cc32)c1C 71295136 VXTACPZFBSZAGP-HKWRFOASSA-N 440.563 4.092 0 1 IIAF COCCN1[C@H]2CC[C@@H]1Cc1c2c2cc(S(=O)(=O)c3ccc4[nH]ccc4c3)ccc2n1C 96175295 BXAFTHRBIYMCOI-HXOBKFHXSA-N 449.576 4.200 0 1 IIAF O=C(c1ccc(OC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3[C@]12c1ccccc1 103226409 WURIHODUDPKSRI-HSZRJFAPSA-N 438.405 4.398 0 1 IIAF CC1(C)CC2=Nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)[C@@H](c3ccc(O)cc3)C2=C(O)C1 103881228 BCTHPGIZAQFWAK-FQEVSTJZSA-N 443.503 4.141 0 1 IIAF CN1CC[C@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O 139547243 LIYIIQVOJONOQS-KRWDZBQOSA-N 426.476 4.317 0 1 IIAF Cc1cc(C)c(-c2[nH]c(C3(C)COC3)nc2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 141899942 FDVWXDKZZSPBSQ-UHFFFAOYSA-N 440.547 4.401 0 1 IIAF CC(C)(CNC(=O)c1nc(C#N)c2cc(Oc3ccc(Cl)cc3)ccc2c1O)C(=O)O 146660428 RNXRRHMSZOBLAT-UHFFFAOYSA-N 439.855 4.098 0 1 IIAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C1(CCCN3S(C)(=O)=O)CC1 149550593 XSOSNANQIPPCMQ-UHFFFAOYSA-N 442.512 4.190 0 1 IIAF O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)N1Cc2ccccc2C1 167405019 WKIAOROPTPFMBI-UHFFFAOYSA-N 426.520 4.197 0 1 IIAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc2c(c1)cc(C)n2C 169695906 RVTIOLYHVOWRLI-XZOQPEGZSA-N 432.520 4.131 0 1 IIAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(F)c(Br)ccc3[nH]2)cc1 586940250 YCFDSRFFNTVHNM-SNVBAGLBSA-N 426.311 4.208 0 1 IIAF O=C(O)c1cc(F)cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586961529 RVPBSPIGWJOREG-AGRHKRQWSA-N 443.500 4.095 0 1 IIAF O=C1C[C@H](Cc2nc3cc(-n4cccn4)c(F)cc3[nH]2)c2c(Br)cccc2O1 587002949 IHOGJJMQQPATST-NSHDSACASA-N 441.260 4.286 0 1 IIAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587140037 FZMQCFXYNAMTFX-UHFFFAOYSA-N 431.876 4.316 0 1 IIAF CN(Cc1nc2cccc(OCc3ccccc3)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170303 QNWATBGMAWBYEB-UHFFFAOYSA-N 425.485 4.102 0 1 IIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587232441 XCCIWWYMMBPCDP-MNOVXSKESA-N 448.283 4.381 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OCC(=O)Nc4ccccc4)cc1)[C@@H](C2)C3=O 587433294 QDLSEUFVWVDDML-LVXARBLLSA-N 429.472 4.376 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1c[nH]c3ccccc13)CC2=O 587479913 ATWMOZOVEOUAAP-VWLOTQADSA-N 435.476 4.209 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587701057 BSVQOVPYISTYIX-BTDLBPIBSA-N 448.258 4.369 0 1 IIAF CC(=O)OC[C@@]1(c2ccc(F)cc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587724021 DJEUSHWEXPHBRK-DGIBIBHMSA-N 428.248 4.207 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587755930 BSYCMXJUNDXDIZ-MPBGBICISA-N 444.304 4.165 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1CCCc3cccc2c31 587790824 JARZQQDKRWRCFJ-AMXDTQDGSA-N 443.316 4.101 0 1 IIAF COc1cc2c(cc1OC)[C@]1(C[C@H](O)C1(C)C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962666913 AHKSEYAMWOHRNJ-REWPJTCUSA-N 449.469 4.407 0 1 IIAF CCOc1ccc(NC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)cc1 8588985 MZPWSXIEBGZUKU-QHCPKHFHSA-N 431.492 4.366 0 3 IIAF COc1ccc(NC(=O)[C@]2(C)Cc3c(-c4cccc(NC(C)=O)c4)ccnc3O2)cc1OC 61926838 KINKAABFOFJYOP-VWLOTQADSA-N 447.491 4.057 0 3 IIAF CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O 13781615 DBYCWPJPDHXTCI-QFIPXVFZSA-N 436.533 4.264 0 1 IIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccnc2Cl)[C@@H]1c1cccs1 20508185 NUNMGLFSLFCQFK-OALUTQOASA-N 441.940 4.362 0 1 IIAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1[C@@H](C)c1ccccc1 26385777 ZYLFHFHILRRKIV-UUOWRZLLSA-N 443.522 4.434 0 1 IIAF COc1cc([C@H]2Oc3cc(-c4cc(=O)c5ccccc5o4)ccc3O[C@@H]2CO)ccc1O 26653670 UXAFTQFBUSGMJP-JWQCQUIFSA-N 432.428 4.048 0 1 IIAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2cc(F)c(F)cc2CS3)cc1 26719386 IFWCFNSNAXCZCB-UHFFFAOYSA-N 447.410 4.089 0 1 IIAF O=c1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1 38210675 XBWNTYFNUFPCHL-UHFFFAOYSA-N 447.366 4.211 0 1 IIAF CC(=O)Oc1cc(C)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1 72127770 FEJHXMDTVILOGN-UHFFFAOYSA-N 438.427 4.195 0 1 IIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2cccc3ccccc23)[C@@H]1C5 101038331 QCOHCCAYFMDVKX-QWMXJGQVSA-N 441.527 4.123 0 1 IIAF CN(C)CCN(Cc1ccccc1)c1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1 103301244 IVRYAHCYIYHHSS-UHFFFAOYSA-N 429.564 4.159 0 1 IIAF CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NC5CCCC5)c4)c2C1)CC(C)(C)CC3=O 169307793 FRDWFVYYRVMIEO-UHFFFAOYSA-N 434.584 4.074 0 1 IIAF COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2C)cc1 205825156 UDQDNVAOSYKQON-UNOMPAQXSA-N 430.464 4.095 0 1 IIAF N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1cccc(O)c1 223688702 MKKGSGVHJZYCRN-KRWDZBQOSA-N 431.565 4.320 0 1 IIAF 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CN1C(=O)CCc2ccc(NC(=O)N[C@H]3CCOc4cc(OC(F)(F)F)ccc43)cc21 143580312 LEVYFSMRNBIZGN-INIZCTEOSA-N 435.402 4.140 0 1 IIAF COc1cccc2c1O[C@H](c1ccc(OCCCN3CCC[C@H]3C)cc1)[C@@H](C)S2(=O)=O 169298148 FWYZZPBECMKUCM-PNCHPQGNSA-N 445.581 4.244 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(F)c2)[C@@]12C(=O)Nc1ccccc12 169324658 KVAGGNIIMMROJC-WRALFONMSA-N 432.451 4.140 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NC4CCCC4)c3F)C2)cc1 169709350 FWZSSHCXXOWTIH-HRAATJIYSA-N 426.536 4.430 0 1 IIAF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6ncnc(N)c6[nH]5)cc4)nc(O)c23)C1 587037586 HDNFJLIERXLVJS-LLVKDONJSA-N 443.536 4.494 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)(c2ccc(Br)cc2)N1 587683542 UQFKLNLPTSIJDT-QGHHPUGFSA-N 429.127 4.121 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCC(=O)NCC2CC2)N1 587754008 IPHZGUKSNBGQQE-XMHCIUCPSA-N 447.348 4.117 0 1 IIAF Cc1c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nnn1Cc1ccccc1 587760292 OWOKYVNLJOEJTG-ASSNKEHSSA-N 429.337 4.334 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N3CCC(O)CC3)s2)N1 587848418 OHPRAONJJALYDZ-WYRIXSBYSA-N 425.367 4.234 0 1 IIAF O=C(NS(=O)(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1)c1ccc(Cl)s1 1857656356 BFQGSKVNFAPTQK-RTBURBONSA-N 446.937 4.006 0 1 IIAF C[C@H](CO)CCC[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356438638 NHNHDZACHWAKJW-VPVLKYASSA-N 436.677 4.383 0 1 IIAF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC=C2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356529039 RAPOCBSGSDLPRY-GYTPQRCBSA-N 446.672 4.467 0 1 IIAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CN2 2356740587 UEWQNGMVYNREBE-JWFVBIHJSA-N 429.645 4.259 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 2356753341 OTVKODSLMTVIMI-YUEABIEASA-N 444.612 4.008 0 1 IIAF O=C(NCc1ccccc1)[C@H](c1cccs1)N(Cc1cccs1)C(=O)c1cnccn1 931208 OFNMHHKOZUNRTH-NRFANRHFSA-N 448.573 4.300 0 3 IIAF CCCCN1C(=O)[C@@H](CC(=O)NCC2CCCCC2)CC(C(=O)N2CCCCCC2)=C1C 95602051 VYJISNCHRDBLIR-JOCHJYFZSA-N 445.648 4.398 0 3 IIAF COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N(C)C 772674 IQPUUKHFFFLPPX-SJLPKXTDSA-N 437.721 4.291 0 1 IIAF COCC(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1 3956114 QJDMDYUXQFOAHE-SFHVURJKSA-N 438.412 4.185 0 1 IIAF N=C(N)c1ccc2scc([C@@H](Cc3ccccc3)C(=O)N[C@H]3CCCC[C@H]3C(=O)O)c2c1 14951064 QSCIZBQDANXSKY-QFUCXCTJSA-N 449.576 4.271 0 1 IIAF COc1cc([C@H]2c3cc4c(cc3O[C@](C)(N3CCCC3)[C@@H]2C)OCO4)cc(OC)c1OC 17142014 SMDGYUXIZWCCHF-JQRIVJTKSA-N 441.524 4.414 0 1 IIAF Cc1ccccc1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1=O 27657492 WNCYUQUVRZHMFF-UHFFFAOYSA-N 430.529 4.338 0 1 IIAF C[C@H](CC(=O)O)n1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2 28344959 RBVOWPSSRZWGBX-CQSZACIVSA-N 430.501 4.496 0 1 IIAF CC(=O)c1cc(Cl)c(Cl)cc1OC[C@@H](O)CN1CCN(c2ccccc2C)CC1 28636202 RXCACFKQTYARPO-KRWDZBQOSA-N 437.367 4.066 0 1 IIAF CC(C)=C[C@@H](C)[C@@H]([C@@H](O)CCC1(c2ccoc2)OCCO1)S(=O)(=O)c1ccccc1 31900656 JMAHDGVYPVQQEU-COPCDDAFSA-N 434.554 4.065 0 1 IIAF O=C(CN1CCN(c2ccccc2)CC1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 40898653 NFLNOGIKHOIAML-UHFFFAOYSA-N 436.625 4.372 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2cccc(O)c2)nc2c(NCc3cccc(F)c3)ncnc21 82181474 XNKTYJLFIRLFDD-FQEVSTJZSA-N 446.530 4.434 0 1 IIAF CC[C@@H]1Cn2c(c(NCCC(C)C)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207979 GUQJQKNUBOHCMJ-CQSZACIVSA-N 425.360 4.027 0 1 IIAF CC[C@H]1Cn2c(c(NCCC(C)(C)C)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82208002 QSLHECUHHPGOJV-AWEZNQCLSA-N 439.387 4.417 0 1 IIAF CC(C)Cc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175519 WEXCDKONXOAAOT-UHFFFAOYSA-N 427.512 4.234 0 1 IIAF CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1[C@H]2CC[C@H]1CC(c1ccccc1)C2 100802230 CLTPFVNAEJQVFD-CCDWMCETSA-N 447.623 4.169 0 1 IIAF O=C(O)C1=C(C(=O)Nc2sc(CC(F)(F)F)cc2-c2nc(C3CC3)no2)CCC1 147003090 JRPODTSSERHYAI-UHFFFAOYSA-N 427.404 4.284 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@@H]3c3nc4ccc(F)cc4[nH]3)ccnc2N1 150323912 LPPZWXHIMYOQLB-BDTNDASRSA-N 428.423 4.416 0 1 IIAF CCC[C@H](C)CN1CCC(c2cccc(O)c2)(c2ncc(C(=O)N(CC)CC)cn2)CC1 169328532 IXNCUPMYNMLVHD-FQEVSTJZSA-N 438.616 4.482 0 1 IIAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1S(=O)(=O)Nc1nccs1 169341344 KZIZUYURSQVGPH-UHFFFAOYSA-N 442.547 4.320 0 1 IIAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696253 OHDWAYWKEYWGBW-YADHBBJMSA-N 432.476 4.157 0 1 IIAF COC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709707 MHSOFDZKCQITED-KNBMTAEXSA-N 447.482 4.190 0 1 IIAF CC(C)C[C@@H](Nc1ccnc(NCC2CCCCC2)n1)C(=O)NCCOc1ccccc1 206773776 PXILRSPLZVCFOY-JOCHJYFZSA-N 439.604 4.491 0 1 IIAF CC1(OC(=O)N2CCC(N(C(=O)c3ccc(-c4ccncc4C#N)cc3)C3CC3)CC2)CC1 223658013 WUSKPHZEHZVLQV-UHFFFAOYSA-N 444.535 4.378 0 1 IIAF O=C(O)CCc1ccccc1C[C@@H]1[C@H](c2nc(C(=O)Nc3ccccc3)co2)[C@H]2CC[C@H]1O2 253683970 FIFVGLFJEDRBIS-BQUSRXHISA-N 446.503 4.448 0 1 IIAF Cc1cc(Br)cc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586928822 KSRRQCMKXKQTID-UHFFFAOYSA-N 428.739 4.108 0 1 IIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(Cl)cc(F)c3[nH]2)c1 586950862 FBASONILDRRFSR-UHFFFAOYSA-N 444.713 4.226 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C(=O)O)(c1cc(Br)ccc1OC)CC2=O 587458283 RHUHDVJXUCUUIB-FQEVSTJZSA-N 435.270 4.061 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1cc(OC)cc(OC)c1)CC2=O 587477670 IDSGPFVBEDONFS-XMMPIXPASA-N 428.481 4.176 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2c(cc1OC(F)F)OCO2 587554962 JYGYVIBRWWDFPC-WIYYLYMNSA-N 428.343 4.425 0 1 IIAF C[C@]1(COc2ccc3ccc(=O)oc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607123 GFUMFJFSDCLNTC-WIOPSUGQSA-N 430.412 4.298 0 1 IIAF Cc1ccc(NC(=O)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1C 587655722 PQKJRSBEOKRJJH-UHFFFAOYSA-N 433.414 4.237 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CC(=O)O)nc2-c2ccccc2)N1 587761661 BTYBMJCAMJDYFQ-QKVFXAPYSA-N 444.304 4.160 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OC(=O)c3ccnn3C)c2)N1 587762362 XZKXDCRNVGGANL-ODXCJYRJSA-N 444.304 4.165 0 1 IIAF CCOC(=O)COc1cccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587789015 ARTDWKGELYJJRK-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF Cc1cc2cc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c3nnnn3c2cc1C 587794622 NKCHCMJRMANRIV-ODXCJYRJSA-N 440.320 4.420 0 1 IIAF Cc1ccc2c(CC(=O)O)c(C)n(Cc3ccccc3S(=O)(=O)c3ccccc3)c2n1 653739161 LDRZMIAENWFUJF-UHFFFAOYSA-N 434.517 4.161 0 1 IIAF CCc1nc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2ccccn12 962929939 VKMDGKLZGOEZCN-NZQKXSOJSA-N 429.476 4.083 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1c[nH]c2ncc(Cl)cc12 963155969 ZPBNYSIMICLUID-KBPBESRZSA-N 434.905 4.009 0 1 IIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccccc2)(c2cccnn2)N1 963183064 SEGYGNWWUSDAPB-XLIONFOSSA-N 433.817 4.040 0 1 IIAF O=C(NC[C@]1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@@H](F)C3)ccc12 1857546395 YUUZNBBYSFHHNS-XCLFUZPHSA-N 441.881 4.107 0 1 IIAF O=C(NCCCCN1CCN(c2ccccc2O)CC1)c1ccc(-c2ccsc2)cc1 1857558267 PPNFHFXNWYTHCJ-UHFFFAOYSA-N 435.593 4.453 0 1 IIAF C[C@H](F)[C@H]1COC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(Cl)cc4)cn3)CC2)n1 1857570077 NIDYSIZVBGHFRF-XJKSGUPXSA-N 442.882 4.100 0 1 IIAF COc1nc([C@H](C)c2ccccc2C(F)(F)F)nc(C(=O)NCc2ccccc2)c1O 1857650069 YNKKIRYTJMISRE-CYBMUJFWSA-N 431.414 4.291 0 1 IIAF CCN(CC)CC[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC 13661489 JYOZREHYTXKBTQ-SFHVURJKSA-N 433.545 4.299 0 3 IIAF Cc1cccc(C(=O)N2[C@@H](C(C)C)COc3cc(Br)ccc3S2(=O)=O)c1 61931079 JNOMWYFBUIBRLE-MRXNPFEDSA-N 438.343 4.006 0 3 IIAF CCOC(=O)[C@@H](Cc1ccccc1)C[P@@](=O)(CNC(=O)OCc1ccccc1)OC 205855354 PMFQGWTZFMZULH-WRGVRERRSA-N 433.441 4.217 0 3 IIAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCc1ccccc1N 772774 UTPDFXXEKZYWAI-GMAHTHKFSA-N 435.911 4.339 0 1 IIAF CC(C)NC(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 3841063 ICLLQCUGTFOMAZ-MVAUCRKUSA-N 448.654 4.202 0 1 IIAF biogenic COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2OC)c(OC)c1 4296164 IEQCXZPYNIWWNX-ILBGXUMGSA-N 446.503 4.121 0 1 IIAF CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccco3)[C@@H](CC)C2)c1 5415261 INNAVFUQLNGFMZ-ROUUACIJSA-N 441.528 4.043 0 1 IIAF biogenic COc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1OC1CCN(C(C)=O)CC1 12301942 QKRLAFJCCKYUQU-UHFFFAOYSA-N 434.536 4.014 0 1 IIAF COc1ccc(N2C(=O)CN(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)C2=O)cc1 13492841 NSDVBOJVYLPCFD-UHFFFAOYSA-N 448.262 4.150 0 1 IIAF COc1ccc2c(C(=S)N(C)CC(=O)O)cc(Br)cc2c1Br 13823544 WGCUTKXGCZXVBO-UHFFFAOYSA-N 447.148 4.065 0 1 IIAF Nc1nc2ccc(C(=O)c3c(F)cccc3Cl)cn2c1C(=O)c1c(F)cccc1F 14945540 GLZATFDWZHAPRP-UHFFFAOYSA-N 429.785 4.449 0 1 IIAF COc1ccc(-c2nc(CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1 26579002 BBTIMYLHKJPYBQ-FQEVSTJZSA-N 438.505 4.174 0 1 IIAF CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@H]2C5 28009277 KQAUZBBJUMKUBZ-GBQNYCKYSA-N 441.575 4.190 0 1 IIAF O=c1[nH]c2cccc(OC3CCN(C[C@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 45245748 LFIZODYQZSDNLI-HNNXBMFYSA-N 435.499 4.390 0 1 IIAF O=C(NCCc1cn(-c2ccccc2)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 45339350 DJGAOMZEPZQUDX-UHFFFAOYSA-N 428.336 4.277 0 1 IIAF CC(C)[C@]1(c2cc(Br)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O 71342004 IOLVIEWBSVMMFT-OAQYLSRUSA-N 441.281 4.075 0 1 IIAF COc1ccccc1N1CCN(C[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)CC1 73273989 NVQUZQNWBJQXMB-XMMPIXPASA-N 430.548 4.134 0 1 IIAF CCn1cccc1[C@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 84605387 KDHMKVRUMJIINJ-HXUWFJFHSA-N 438.471 4.131 0 1 IIAF COc1ccc(-c2nnc(NC(=O)c3nc(C4CC4)ccc3Nc3cncnc3)s2)cc1 96167413 CWKAVZIBYDBFBW-UHFFFAOYSA-N 445.508 4.272 0 1 IIAF CN(C(=O)Cn1c(=O)oc2ccc(-c3ccc(C(F)(F)F)cc3)cc21)c1cccnc1 96939241 NBHUUOLTPNOKMR-UHFFFAOYSA-N 427.382 4.338 0 1 IIAF CC(C)C[C@@H](O)Nc1nc(Nc2cccc(-c3ncccn3)c2)c2ncn(C(C)C)c2n1 103186694 NTHMDBBWWNTVAZ-GOSISDBHSA-N 432.532 4.384 0 1 IIAF Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(-c3ccccc3)cc1)C1=C(O)c3ccccc3C1=N2 103881860 COPMXMLJXDSNTD-HXUWFJFHSA-N 433.467 4.290 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N3CC(C(=O)O)C3)no2)cc1C#N 117408836 ABJWYYWQOWBHIB-OAQYLSRUSA-N 444.491 4.066 0 1 IIAF C[C@]1(c2cc(Br)cc(NC(=O)c3ccc(Cl)cn3)c2)CCSC(N)=N1 141377963 QMKHYSVSHRKRDE-QGZVFWFLSA-N 439.766 4.417 0 1 IIAF CCOc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 169691845 KJRGLRRZBLODLA-QZTJIDSGSA-N 436.445 4.037 0 1 IIAF Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2N(C)C)n[nH]1 220782621 NDZIUFUEPSHMMS-UHFFFAOYSA-N 428.540 4.046 0 1 IIAF O=C(COc1ccc2ccccc2c1)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587556620 YJIMGDJXBNWGFO-UHFFFAOYSA-N 438.443 4.274 0 1 IIAF CCOC(=O)CCC(=O)Nc1c(C(C)(C)C)[nH]c2c1c(Br)cc1n[nH]cc12 587623392 SCGHNUDELPQOCA-UHFFFAOYSA-N 435.322 4.386 0 1 IIAF CCn1cc(Br)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587679200 DUQCTSDEHHMJPG-JDNHERCYSA-N 431.147 4.365 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cccc(C(F)(F)F)c12 587710062 BNNZLIKRLUQZJS-RBHXEPJQSA-N 429.211 4.337 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1CCCc3cccc2c31 587791720 MOGKOIITZPXLFA-YTEVENLXSA-N 443.316 4.101 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3ccccc3)(c3ccc(F)cn3)N12 962670483 QWRFZRKNOMVACL-UIOOFZCWSA-N 427.479 4.159 0 1 IIAF C[C@@H](C(=O)O)c1ccc2c(c1)[C@]1(N[C@H](C(=O)O)Cc3cc(F)ccc31)c1ccccc1O2 962894279 IFLUVUOAQFLTRF-ZRFJCCGJSA-N 433.435 4.010 0 1 IIAF CCOC(=O)C[C@]1(c2ccc3cnccc3n2)c2ccsc2CCN1Cc1cccnc1 962999909 ZXRIQRMUUKEWIR-RUZDIDTESA-N 444.560 4.341 0 1 IIAF CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccccc1OC(F)(F)F 1857554971 CRNDQQKFLYNSJC-UHFFFAOYSA-N 428.480 4.169 0 1 IIAF O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1C1CCCCC1 1857586636 NWBAYSZRNWNCJO-KRWDZBQOSA-N 433.491 4.049 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C=C(C)C 2356683501 XAQHSTCVGOTLHK-FGZHOGPDSA-N 426.465 4.393 0 1 IIAF O=C(Nc1ccccc1Cl)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 61930603 ZHPJNLSQRODBDT-IBGZPJMESA-N 445.928 4.496 0 3 IIAF CCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc3c(c2)OCO3)N1S(=O)(=O)c1ccc(C)cc1 61947031 RWVGHISMBXXDIU-VGSWGCGISA-N 443.521 4.039 0 3 IIAF CS(=O)(=O)c1ccc(-c2nn3c4c(cnc3c2-c2ccc(F)cc2)CSC4)cc1 13861626 MRTSQJDGDULNIJ-UHFFFAOYSA-N 425.510 4.353 0 1 IIAF CCN1CCC[C@@H]1CNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C 20579070 HBCUMPYXDJXXMY-QGZVFWFLSA-N 425.964 4.213 0 1 IIAF CC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(C)cc1 27740274 DDYPXZJCQYENBB-RTWAWAEBSA-N 432.973 4.322 0 1 IIAF O=C(c1ccc(Br)o1)N1CCCC[C@@H]1c1nnn(-c2cccc(Cl)c2)n1 34999124 DXELGXFXHMQBIZ-CYBMUJFWSA-N 436.697 4.039 0 1 IIAF CC(C)CNc1nc(NCCCN2CCCC[C@H]2C)ncc1C(=O)NCc1ccccc1 45321431 KTCWYDMMEIBDJO-HXUWFJFHSA-N 438.620 4.151 0 1 IIAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ccco1 49013726 MPWADXHKWGRJAZ-DEOSSOPVSA-N 427.504 4.460 0 1 IIAF O=C(c1ccc2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3F)sc2c1)c1ccccn1 73142113 ZOBZYNIHXHOUCA-UHFFFAOYSA-N 447.491 4.245 0 1 IIAF O=S(=O)(Nc1ccc2nc(-c3cccc(C(F)(F)F)c3)nn2c1)c1ccccc1F 82081901 JIDAYNYSFPUGEB-UHFFFAOYSA-N 436.390 4.355 0 1 IIAF O=c1nc(N(Cc2ccccn2)c2cccnc2)oc2cc(OCc3ccccn3)ccc12 95559343 IHKSBFHRMOMXFW-UHFFFAOYSA-N 437.459 4.290 0 1 IIAF Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccc(F)cc1 96284863 HSOYFUMYVDSCGZ-QHCPKHFHSA-N 441.466 4.491 0 1 IIAF CCCCO[C@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@@]1(C)OCCCC 103183521 DSNLCBAXISCKKS-FPOVZHCZSA-N 438.956 4.030 0 1 IIAF FC(F)(F)c1ccc(-c2cccn3nc(Nc4cnn(CCN5CCCC5)c4)nc23)cc1 145148714 YZWGCTDUFHWNEB-UHFFFAOYSA-N 441.461 4.451 0 1 IIAF F[C@H]1CCN(CCOCC2[C@@H]3CN(c4ncnc5scc(-c6ccccc6)c45)C[C@@H]23)C1 146368238 WUXNGNKVPHAHCJ-IPMKNSEASA-N 438.572 4.101 0 1 IIAF CCN(CC)C1CCN(C(=O)c2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)CC1 169352409 JXXDJNKNZKXSDM-ZHZULCJRSA-N 438.547 4.210 0 1 IIAF CC(=O)N[C@@H](c1ccccc1)[C@@H]1CCCN(C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 169369661 HRKBVOQGZXOVOY-SQHAQQRYSA-N 447.623 4.497 0 1 IIAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCNc3nc4ccccc4o3)c2)c1 201548114 OKEUOUXPJJRKEI-UHFFFAOYSA-N 428.452 4.352 0 1 IIAF O=C(O)COc1ccc(CCc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586989494 LGABRXFUAZKZHT-UHFFFAOYSA-N 425.440 4.400 0 1 IIAF CCCCNS(=O)(=O)c1ccc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc2c1 587133646 XKVXHMMXZXZBCP-UHFFFAOYSA-N 444.315 4.318 0 1 IIAF NC(=O)c1ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2c1 587152735 FEUFKMVIRSWJEW-UHFFFAOYSA-N 444.495 4.341 0 1 IIAF Clc1cc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c(Cl)n1 587185995 CHNDYEWNZOVYNP-UHFFFAOYSA-N 430.036 4.184 0 1 IIAF CCOC(=O)Cc1ccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2c1 587258595 OVFPCXHSFIJFQD-FQEVSTJZSA-N 430.508 4.240 0 1 IIAF C[C@]1(c2ccc(N3CCOCC3)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337898 MVNWJYKDMZPKCM-ILBGXUMGSA-N 434.467 4.037 0 1 IIAF C[C@]1(c2ccc(N3CCNC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342770 HETMCOQWMREMLK-WIOPSUGQSA-N 432.451 4.335 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(Br)c(O)cc1O 587542111 WVRMSHPDPGSHKV-YLJYHZDGSA-N 429.222 4.269 0 1 IIAF O=C(O)CCC(=O)CC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601336 CVPMZNLHRIDGSY-ZEQKJWHPSA-N 446.455 4.463 0 1 IIAF Cc1cc(C)c2c(c1)[C@]1(C=C(C(=O)O)O2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612894 WKPJYTVSZZQEBB-CPJSRVTESA-N 430.412 4.227 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCc3c2cnn3-c2ccccn2)N1 587759797 MYCNBPHULQHRPK-LRTDBIEQSA-N 427.321 4.283 0 1 IIAF COC(=O)[C@]1(/C=C/c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587812540 ZYHFPBRXOPOERR-CGFBJWSVSA-N 434.305 4.213 0 1 IIAF COc1ccccc1-c1cc(O)n(-c2cc(Br)cnc2Br)c1O 587940094 LITZRNNKAMLAEF-UHFFFAOYSA-N 440.091 4.484 0 1 IIAF COc1ccc(-c2nc3ncc(Br)c(NCC4CCN(C)CC4)c3[nH]2)cc1 653795090 HESDEZZFAPSHPN-UHFFFAOYSA-N 430.350 4.150 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2cccc(Cl)c2)(C2CCNCC2)N1 962961359 ROWUXACWSGAALI-UWJYYQICSA-N 441.305 4.114 0 1 IIAF COc1ccc(N(Cc2cccc(F)c2)C(=S)NCCCn2cncc2C)cc1OC 1857591790 MKJUKNYEJIRNNS-UHFFFAOYSA-N 442.560 4.319 0 1 IIAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@@H](C(C)C)C[C@H]1Cc1nc2ccccc2n1C 2356479128 DRNCSEHDRFBWGX-XUVXKRRUSA-N 425.573 4.342 0 1 IIAF CCC[C@@H]1c2cc[nH]c2C=C[C@@H]1C(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC)c1 2356604046 OPTGXENXWWEHSN-HOJAQTOUSA-N 425.525 4.025 0 1 IIAF COc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)cc1 205231381 VXRQKPAMYPUGHW-LJQANCHMSA-N 449.463 4.032 0 3 IIAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 254129568 RKPBFMBKINKTPB-ZVLCGUKSSA-N 432.557 4.190 0 3 IIAF COc1cc([C@H](c2cccc3ccccc23)N2C(=O)CC[C@H]2C(=O)O)cc(OC)c1OC 1654626 AMDKQPGEPSRORG-WMZHIEFXSA-N 435.476 4.031 0 1 IIAF C[C@H]([C@H](O)c1ccccc1)N(C)c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1 3955101 CPOQAHQYKNEQSY-HXOBKFHXSA-N 446.576 4.310 0 1 IIAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 4547892 CEZQPUGLAQJSQR-SFTDATJTSA-N 426.557 4.293 0 1 IIAF CC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1 8022325 IPVGZWRVEDXRQH-RBBKRZOGSA-N 434.433 4.249 0 1 IIAF O=C(N[C@@H](NC(=S)Nc1cccnc1)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 13588815 NGYTUKPJYXGBDF-ZDUSSCGKSA-N 438.167 4.148 0 1 IIAF CN(CCOc1ccc(C[C@H](Oc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 26254000 CSDXBCRDTKBFAL-QHCPKHFHSA-N 432.476 4.418 0 1 IIAF CCC1(CC)C(=O)N(C(=O)NCCCCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1 27206277 AYHQNPWFHVDIBQ-HSZRJFAPSA-N 438.524 4.471 0 1 IIAF CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1 29042585 UAEARXVVDWXLHE-UHFFFAOYSA-N 449.986 4.374 0 1 IIAF CC(=O)C[C@@H]1OC(=O)C2=C1[C@H](/C=C/OC(=O)C=C(C)C)[C@@]1(C)CC[C@H](C(C)(C)O)[C@@H]2C1 36471734 MVUDXFSQXGOIMY-XXOCYQLOSA-N 430.541 4.034 0 1 IIAF C[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CCc2ccccc2C1 38347087 MLYQDOZQEYXGTC-DVECYGJZSA-N 428.532 4.058 0 1 IIAF NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2C[C@H]1CCCCC[C@H]1O 49045887 AHLCUADEUTYVKB-DYESRHJHSA-N 426.948 4.342 0 1 IIAF CC[C@@H]1Cn2c(c(NCc3ccsc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207317 DAGSXZWIKIQYQZ-LJQANCHMSA-N 432.549 4.089 0 1 IIAF O=S(=O)(CCNCC1CC1)c1cccc(Nc2ccc(-c3cccc(F)c3)cn2)c1 84742349 NSXLQHVJJAFDCG-UHFFFAOYSA-N 425.529 4.405 0 1 IIAF O=C(NC1C[C@H]2CC[C@H](C1)N2C(=O)NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2 102622535 RPVNZAWBIAKSTB-LQKKMBBXSA-N 436.600 4.160 0 1 IIAF Nc1ncc2c(n1)CCN(c1cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c1)C2 169710130 QSZWCFNHVHQHSX-UHFFFAOYSA-N 431.393 4.032 0 1 IIAF CN(c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)C(=O)N(Cc1ncccn1)CCO2 206205703 HOUMFTGYZNTBEQ-UHFFFAOYSA-N 444.413 4.178 0 1 IIAF COc1ccc(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncns3)ccc12 215512569 DDZMARYJOHQSJW-UHFFFAOYSA-N 432.914 4.216 0 1 IIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@H]3C[C@H](S(=O)(=O)c4ccccc4)[C@H]2O3)cc1 253678094 RQYOIHIYDAQOSD-OTNCWRBYSA-N 434.513 4.325 0 1 IIAF O=C(O)CN=c1[nH]c2ccccc2n1[C@@H]1C[C@@H]2CCC[C@H](C1)N2[C@@H]1C[C@H]2CCC[C@H](C2)C1 473215503 UEALUOOXUPTOON-JPASJIPYSA-N 436.600 4.482 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(Cl)ncc2[nH]1 586956603 PDXGMDBRFQNBQZ-UHFFFAOYSA-N 440.912 4.038 0 1 IIAF COc1cc(Br)c([C@H](N)c2nc3cc(Cl)c(Cl)nc3[nH]2)cc1OC 586976149 UMOJABVSQJFGNC-LBPRGKRZSA-N 432.105 4.093 0 1 IIAF Fc1ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2c1Br 587111349 DYKXIRMIKFJZEH-UHFFFAOYSA-N 441.186 4.185 0 1 IIAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(Cl)c2F)CC(=O)c2cc(C)cc(N)c2O1 587380734 CICJWZSOOITOBX-FQEVSTJZSA-N 427.806 4.462 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OC(F)(F)C(=O)O)c1 587556944 PNBJZXDRKOKPJS-XLIONFOSSA-N 428.343 4.151 0 1 IIAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(Cl)cc3)c2O)c(O[C@@H]2CCOC2)c1 587924645 HEHIDJIAVWGZFX-MRXNPFEDSA-N 429.856 4.163 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(C[C@H]1CCCCN1)N2C(=O)OC(C)(C)C 962715692 QPTNHTGOIDRAET-HCOMASKESA-N 446.563 4.224 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cnn(-c3ccccc3F)c2)N1 962925901 RIHGHOCPTVPZET-UPVQGACJSA-N 445.450 4.198 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)NCCc1c(Cl)cc(Cl)cc12 963114981 YOOMNXIQEZLHLM-UHFFFAOYSA-N 445.799 4.473 0 1 IIAF CCc1nc2cccc([C@@]3(C)c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c2o1 963146671 NKQCMIIRRVIQGA-NYHFZMIOSA-N 443.525 4.357 0 1 IIAF CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCN(CC)C2 1772578461 QPYKMACSVAYSMB-UHFFFAOYSA-N 448.413 4.251 0 1 IIAF Cn1c(CNc2cccc(C(=O)NCc3ccccc3Cl)c2)nnc1-c1ccncc1 1772590934 YOIYNIHWWQRUEK-UHFFFAOYSA-N 432.915 4.073 0 1 IIAF N=c1c2c([nH]c3cc(Br)ccc13)CC[C@H](C(=O)NCCCc1ccccc1)C2 1857647191 MKXGHWZEYYSQRA-INIZCTEOSA-N 438.369 4.264 0 1 IIAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(Cl)cc2)[C@@H]1Oc1ccc(C(=O)O)cc1 27208886 LPRDUAYOVHZWOT-HXUWFJFHSA-N 430.888 4.302 0 1 IIAF O=C(Nc1ccncc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27414664 VEXCGIFLHBOFMT-QHCPKHFHSA-N 433.943 4.168 0 1 IIAF O=S(=O)(c1ccccc1)N1CCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 28572479 RQWNCTCLCHQGGW-UHFFFAOYSA-N 439.377 4.140 0 1 IIAF CC(C)=CCc1c(O)cc2occ(-c3ccc(O)c4c3OC(C)(C)[C@@H](O)C4)c(=O)c2c1O 59728901 MSUIWRTZOBLKNX-FQEVSTJZSA-N 438.476 4.160 0 1 IIAF biogenic COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 71318584 AJUBYEHJFBHLLN-UHFFFAOYSA-N 431.323 4.355 0 1 IIAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCCC1)c1csc(Nc2ccccc2)n1 82080961 FEQZJWMYQHTHDU-HXUWFJFHSA-N 434.565 4.240 0 1 IIAF CC(C)c1ccc(NC(=O)c2cccnc2)c(N2CCN(c3cncc(C4CC4)n3)CC2)c1 84603229 WBPIFCFWFPXTRK-UHFFFAOYSA-N 442.567 4.451 0 1 IIAF COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)CN(Cc1ccccc1)C2 84604352 WPRGLSIFESTADJ-UHFFFAOYSA-N 433.460 4.344 0 1 IIAF COP(=O)(OC)[C@@H](OC(=O)COc1ccc(Cl)cc1)C(Cl)(Cl)Cl 103295081 ZAXAWPCCSQCUQA-LLVKDONJSA-N 426.016 4.444 0 1 IIAF CC(C)(C)C#Cc1cc(N2C(=O)[C@H](CCCO)OC[C@H]2C2CCCCC2)c(C(=O)O)s1 113817611 NLADEBBCXQZEAF-PMACEKPBSA-N 447.597 4.297 0 1 IIAF C[C@@H]1[C@@H]2NC[C@H](C)C[C@]2(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21 136034237 ZPTJKUUQUDRHTL-FOWFDDMESA-N 430.677 4.304 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(OC[C@@H]4CC4(F)F)ncc3C)C2)cc1 169709318 RUYOJCHKNFRHAJ-NBHGPNQESA-N 445.510 4.279 0 1 IIAF Cc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(Cl)c3C)no2)c(-n2nccn2)cc1C 218055587 LBFZDWZNFZCFTN-IBGZPJMESA-N 448.914 4.483 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccc(Cl)cc2)s1 218253466 GVHVMKBUEILJFX-YWPYICTPSA-N 445.932 4.133 0 1 IIAF C[C@H]1Cc2c(nnn2-c2ncccc2F)CN1C(=O)c1cccc(C(F)(F)F)c1Cl 225972716 FYHMQHJIZZNUCO-JTQLQIEISA-N 439.800 4.061 0 1 IIAF C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 299880097 LRYRZYLRIPZOMM-HUVFLSCGSA-N 446.547 4.217 0 1 IIAF COc1cc(CC(=O)O)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1OC 586992665 RHIAAJFGFLRUGH-UHFFFAOYSA-N 441.439 4.463 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1 587049606 RVBVLHVCMAPYMA-VOTSOKGWSA-N 444.850 4.444 0 1 IIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cccc(C(=O)OC)c4[nH]3)cc2)cc1F 587146949 AOFSBCFXTHXRSO-UHFFFAOYSA-N 431.467 4.496 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@@H](C)N1C(=O)c3ccccc3C1=O)O2 587390052 FQGDGPZZYOFBKL-AKJBCIBTSA-N 426.472 4.123 0 1 IIAF COc1cc2c3c(c1)OC1(CCN(Cc4cc(Br)cs4)CC1)[C@@H](C2)C3=O 587452993 QMSDIPZQPJCYHT-INIZCTEOSA-N 434.355 4.301 0 1 IIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc1Br 587544853 LARSKXKUCJLRLK-APWZRJJASA-N 428.238 4.261 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(Br)cccc12 587687711 ZYKKAMOOPDYHCR-RBHXEPJQSA-N 440.110 4.081 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(Br)cc12 587688232 XGWXQUPSRRMFIC-CQLKUDPESA-N 440.110 4.081 0 1 IIAF COC(=O)[C@]1(c2cn(C)c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587754434 DMJILRNDPUQDBH-GTJPDFRWSA-N 431.305 4.031 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587797035 LLUSGFSLIOSFTR-FPTDNZKUSA-N 448.332 4.197 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587798992 QTUHTHRBJAGHEP-SRMJIJMDSA-N 432.333 4.492 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cc1cc(=O)n(CC(C)C)[nH]1 587860021 OOURHGAMKQYCKY-UHFFFAOYSA-N 437.327 4.284 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)NCc1ccc2c(c1)OCO2 587863520 MPJIAZBTSLEGRM-UHFFFAOYSA-N 435.427 4.229 0 1 IIAF CCOc1cc(CC(C)=O)c(OCC)n1C[C@H](c1cccc(Br)c1)N(C)C 587941958 YOIRFNPAUVRXKC-LJQANCHMSA-N 437.378 4.482 0 1 IIAF COc1ccc(-c2cnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)[nH]2)cc1OC 1857548864 MSXMPNSLBXBUHU-UHFFFAOYSA-N 431.374 4.240 0 1 IIAF COc1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3c2cc(-c3ccco3)nc(C)n2)cc1 2356301242 ZZENEQHLPLKMPW-SLYNCCJLSA-N 447.539 4.053 0 1 IIAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)NCc2ccccc2)CC[C@]1(C)O 2356314512 QMYCJNWTHXMJTL-LGVFNWMJSA-N 443.613 4.077 0 1 IIAF CC(C)C[C@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 2356570516 LCZMVUQKRUXUPG-OYLYOBELSA-N 436.677 4.381 0 1 IIAF CC1=C[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C 2356720095 PYGFBTSCVYWQCJ-DALXIKIASA-N 449.591 4.131 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCC(C)(C)CO 770975 RRCLWAFTLXBDBI-VWNXMTODSA-N 438.568 4.435 0 1 IIAF CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 13982953 IBDWQXAELRUGCY-UHFFFAOYSA-N 432.523 4.378 0 1 IIAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCCC3)CC(=O)N21 15955452 OKSBHCJHHFHXKW-ATIYNZHBSA-N 443.547 4.194 0 1 IIAF biogenic CC[C@H](C)C(=O)OC(C)(C)[C@H]1Oc2cc3oc(=O)ccc3cc2[C@@H]1OC(=O)C=C(C)C 31162258 JEEYPDBUKJICPY-RWGOJESNSA-N 428.481 4.472 0 1 IIAF biogenic O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1Cl 62178806 OOQXQFASDSBSMH-RWFYYTQISA-N 443.890 4.452 0 1 IIAF CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cccc(C(=O)c4ccccc4)c3n2)cc1 64415721 NMIJKSWDGCIHBF-UHFFFAOYSA-N 431.469 4.235 0 1 IIAF CCOC(=O)[C@H](c1ccccn1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73408412 JFBUDNJBFSBWNW-JOCHJYFZSA-N 433.895 4.188 0 1 IIAF Cc1ccc(-c2nc3c(NCC4CC4)ncnc3n2CCCCOC(=O)C(F)(F)F)o1 82184704 ADYHQVCPYWGTMA-UHFFFAOYSA-N 437.422 4.102 0 1 IIAF Oc1cccc(-c2nc3c(NCc4cccs4)ncnc3n2CCN2CCCCC2)c1 82190075 ORMYFMPDSZJPAF-UHFFFAOYSA-N 434.569 4.358 0 1 IIAF COc1ccc(-n2c(S)nnc2-c2csc(NC(=S)Nc3ccccc3)n2)cc1 96282315 BDUWTRDMIFHQCQ-UHFFFAOYSA-N 440.579 4.497 0 1 IIAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(F)cc3)oc12 100270115 KDGBOKJIJDGQGA-NHCUHLMSSA-N 447.418 4.325 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C/C=C\I 100742324 NHXMCNVSIJECMD-HSGDFJIKSA-N 445.728 4.398 0 1 IIAF C[C@@]1(C(F)F)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(Cl)cc2O1 145748747 YOKTWUZWBIXYOA-VLIAUNLRSA-N 437.830 4.340 0 1 IIAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696250 OHDWAYWKEYWGBW-FCHUYYIVSA-N 432.476 4.157 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H](N(C(=O)c2ccc(-c3cnco3)cc2)C2CC2)[C@@H](F)C1 223651449 AFHFFFFBCSAHRO-RBUKOAKNSA-N 429.492 4.294 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CC1(F)F 261099408 GACXEIRXCURUID-QRFRQXIXSA-N 434.527 4.315 0 1 IIAF NC1=N[C@](c2cccc(-c3cncnc3O)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 299851158 AEEKPJWGXTTZNG-XMMPIXPASA-N 447.420 4.332 0 1 IIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Cl)cc(Cl)c4[nH]3)c2)o1 586923191 GJEOCLRGRRGKTI-UHFFFAOYSA-N 437.308 4.456 0 1 IIAF Cc1cc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Cl 586941064 CWRHVSUQVZLAON-UHFFFAOYSA-N 428.945 4.222 0 1 IIAF COC(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586955200 VKFVAKMIVIHXGO-UHFFFAOYSA-N 449.532 4.071 0 1 IIAF COc1cc(Br)c([C@H](N)c2nc3cccc(Br)c3[nH]2)cc1OC 586974186 CGYYMWZPKOYDNI-AWEZNQCLSA-N 441.123 4.153 0 1 IIAF CCS(=O)(=O)c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1 587184695 UIRSBGFOPJTXJF-RMKNXTFCSA-N 438.290 4.132 0 1 IIAF C[C@@]1(c2ccc(N3CCOCC3)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557337 MUOABVFQDVAXKX-RDGATRHJSA-N 435.451 4.245 0 1 IIAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1nc(O)cc(-c2ccccc2)n1 587657010 PTOUWBJKQMSISE-UHFFFAOYSA-N 428.398 4.494 0 1 IIAF CCCCNC(=S)n1nc(-c2ccc(OCC)c(OCC)c2)c2ccccc2c1=O 587669463 DCELCWAMTPBTOB-UHFFFAOYSA-N 425.554 4.384 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(Br)ccc12 587678010 BHRYIPSBUJUADU-RBHXEPJQSA-N 440.110 4.081 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/C(=O)O)(c2ccc(F)c(F)c2)N1 587725308 PDCCMNRSRDQESP-HEIRNGJHSA-N 426.232 4.285 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC(NC(=O)OCc3ccccc3)C2)N1 587740716 FDQCQVBZNOFKRM-ONNZTUKZSA-N 433.321 4.407 0 1 IIAF CCc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)N[C@H](C)Cc2cc(Br)c(F)cc21 587840277 XVBDEPBHRJOKBU-WSVYEEACSA-N 432.289 4.289 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Oc1ccc(F)cc1F 587868382 MBXMVYVYPLNDGE-SNVBAGLBSA-N 427.329 4.358 0 1 IIAF Cc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)c3ccnc(Oc4ccccc4F)c3)C2)n1 618016828 CUTQAHZLOSYKBR-RUZDIDTESA-N 449.530 4.371 0 1 IIAF CC(C)c1nn(C)c2c1[C@@](Cc1ccc(N3CCOCC3)cc1)(c1ccccc1)NCC2 962916996 YDUYTLGRGWEKSW-HHHXNRCGSA-N 430.596 4.012 0 1 IIAF COc1ccc(Nc2nc(Cl)c([C@H]3NCCc4ccc(C(=O)N(C)C)cc43)s2)cc1 962933337 UKIVKALECPMHME-SFHVURJKSA-N 442.972 4.486 0 1 IIAF COC(C)(C)CN1CCC2(CC1)NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962952296 HGFIAXFLDUMBMT-UHFFFAOYSA-N 426.523 4.073 0 1 IIAF COC(=O)C[C@H]1CC[C@@]2(C1)c1ccc(C)cc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963840833 CIXJJAIOANNJFW-BUKPSGGLSA-N 431.529 4.190 0 1 IIAF CC(=O)[C@H](Cc1c(F)cccc1Cl)[C@]1(c2ccccc2)c2nn(C)cc2CCN1C 963955315 PFKJBSBQMSUHJS-GBXCKJPGSA-N 425.935 4.392 0 1 IIAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(Nc5cccc(Cl)c5)ncnc43)C2)n1 1772612284 YRLRCKPZHLJSEF-CALCHBBNSA-N 433.903 4.060 0 1 IIAF CC(C)Nc1cc(-n2ccc3cc(Cl)ccc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772617437 UEAYPVSMYGCRQI-LJQANCHMSA-N 432.927 4.338 0 1 IIAF C[C@@H]1CC[C@]2(C)N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC(=O)[C@@H]3C[C@H](O)CC[C@@]31C)[C@@]2(C)O 2356367077 WAFHFVWZCJNBKL-WLJRVHJXSA-N 443.672 4.276 0 1 IIAF C[C@@]12[C@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)CC[C@@]4(O)[C@@H]3CC[C@]13C[C@H]1C[C@H]2O[C@@](C)(O1)O3 2356653139 BVIKZDOSWIBQSC-PJVIIWIHSA-N 442.552 4.101 0 1 IIAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@@]1(O)c3ccc(O)c(CC=C(C)C)c3O[C@H]1O2 2356784774 PZMHPFDAYXPEDT-RPBOFIJWSA-N 438.476 4.002 0 1 IIAF OCCCn1c([C@@H](CO)Nc2nc(-c3ccc(Cl)cc3)cs2)nc2ccccc21 12507285 ASJFKWLHPYXKKU-QGZVFWFLSA-N 428.945 4.341 0 3 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1 199359589 KHMZNPXDYOCGTR-GOSISDBHSA-N 426.321 4.229 0 3 IIAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1C 776413 WCWBYZDQJRXXJV-UZLBHIALSA-N 438.524 4.374 0 1 IIAF COC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@@H](C)C(=O)c1ccc(C)cc1 4112831 SCDMCGDOGLXNHN-UUWFMWQGSA-N 431.282 4.068 0 1 IIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296459 CGDDSHZDVKMOFA-IRWQIABSSA-N 425.287 4.111 0 1 IIAF Cc1ccc2c(c1)[C@@H]1C[C@](C)(O2)N(c2cccc(C(=O)NCc3ccccn3)c2)C(=O)N1 9615262 LJQSSVDZYSBLGB-OFVILXPXSA-N 428.492 4.090 0 1 IIAF CC1(C)C[C@H](NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c2cc(Cl)ccc2O1 13608406 CRHUPJNQBYHYNG-HNNXBMFYSA-N 429.325 4.284 0 1 IIAF CC[C@@H](/C=C/C(=O)OCCN(C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 13780625 IJRWRMFNPYXLPH-MVYYEHQPSA-N 433.633 4.236 0 1 IIAF COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H]3c3ccccc3OC)CCC(=O)N2)cc1 14991246 ZAZKNQZFMSWLJR-ATIYNZHBSA-N 436.552 4.039 0 1 IIAF C[C@H]1CCCCN1CCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 20682137 GNIBTOXTBFKARC-HNNXBMFYSA-N 431.462 4.019 0 1 IIAF CCCC[C@H](CC)CNCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC 28949318 OJORKNWWENEZBJ-HNNXBMFYSA-N 447.551 4.400 0 1 IIAF Clc1ccc2c(c1Nc1ccnc(Nc3cccc(N4CCOCC4)c3)n1)OCO2 29042996 PNEWIQAEGKQNCE-UHFFFAOYSA-N 425.876 4.183 0 1 IIAF in-vivo COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C2)[C@@H](C)CC[C@H]2C(C)(C)OC(=O)C=C[C@@]21C 35457304 TYKXJXKTHLDLER-FRTWSAQWSA-N 440.536 4.068 0 1 IIAF Cc1ccc([C@@H]2c3c(-c4ccccc4)nn(-c4ccccc4)c3Nc3[nH]c(=O)[nH]c(=O)c32)cc1 40954713 IJYYNKYCCFYUCB-HXUWFJFHSA-N 447.498 4.462 0 1 IIAF CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@H]1CCc2ccc(O)cc2C1 45254544 WBZRGAFDKQUGFB-DEOSSOPVSA-N 444.623 4.332 0 1 IIAF C[C@H](CCCCNC(=O)NO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49803425 MBTDKBOCJRSRAL-VPZVJBPJSA-N 434.621 4.456 0 1 IIAF COc1ccc(CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 59081608 KKUCMJRBXRBDLZ-UHFFFAOYSA-N 445.924 4.438 0 1 IIAF COc1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2C[C@H]2CCCO2)cc1 82179440 HCRFRTKKOZBEIR-OAQYLSRUSA-N 447.514 4.475 0 1 IIAF Cn1cc(C(=O)NOc2ccc(Cl)cc2)c(OCc2cccc(C(F)(F)F)c2)n1 98083033 ICSSBWAACCVSOW-UHFFFAOYSA-N 425.794 4.395 0 1 IIAF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3ccccn3)CC2)cc1)C(F)(F)F 100078788 CUEHRQNUQIQAOP-AJSBUHFISA-N 448.485 4.286 0 1 IIAF CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccccc3c2=O)C2=C(O)CCCC2=N1 100640014 DXCXXDBIHAXRTF-IVZQSRNASA-N 435.476 4.323 0 1 IIAF O=C(Nc1ccc(-c2cccc(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1 101331140 XDNBAFMOGNLWMC-UHFFFAOYSA-N 426.881 4.164 0 1 IIAF Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1Cl 101696718 UZFWYYBJRMHIEX-QTBWBUICSA-N 436.939 4.229 0 1 IIAF COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3cc(Cl)c4c(c3)OCO4)c2=O)c1 148070200 FNTQFPKVSOBPAO-UHFFFAOYSA-N 440.805 4.225 0 1 IIAF NC1=N[C@@H](CCc2ccc(N[C@@H](c3ccc(Br)cn3)C(F)(F)F)cc2)CO1 169701196 USLDDLRGBQMASQ-HOCLYGCPSA-N 443.267 4.206 0 1 IIAF COc1ccc(-c2cc(C(N)=O)nc3cc([C@H](C)Cc4cccnc4N)ccc23)c(F)c1 205648761 HRAMGXORLGQLPY-CQSZACIVSA-N 430.483 4.472 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2cc(F)cc(F)c2[nH]1)c1ccc2c(c1)OCCO2 586950003 LRACXFUYTZRVIY-UHFFFAOYSA-N 443.431 4.080 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCOC[C@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C)CC2=O 587482046 YVGIFKUWJVZGJF-XHNVNVPESA-N 445.556 4.485 0 1 IIAF Cn1cc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C=O 587578599 RHZKLADLJDBHFM-JYFHCDHNSA-N 425.440 4.449 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H]([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587582458 LIBHBPMPHYASLD-LYLBAIIYSA-N 425.481 4.370 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/N(C)C)(c2ccc3c(c2)OCO3)N1 587739964 IWDCQSCOAGFMKG-UNXNPJACSA-N 433.321 4.170 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587770667 DNQDVBLZKSHCGF-UNAFCIBKSA-N 425.342 4.205 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587803371 ABRPPOVMUYNLSY-ASSNKEHSSA-N 434.305 4.072 0 1 IIAF CCS(=O)(=O)c1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587848731 IRYGYTMCECIMIE-HXPMCKFVSA-N 426.351 4.180 0 1 IIAF CCCOCCOc1cccc(-c2cn([C@H]3C[C@@H](CN4CCC4)C3)c3ncnc(N)c23)c1 653746716 TWOPWUNWGUBFRQ-PUZFROQSSA-N 435.572 4.143 0 1 IIAF Cc1cc(C)c(-n2cccn2)c([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1 962691260 BYCWJFFMOVNSDK-MOPGFXCFSA-N 433.405 4.335 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnccc21 1772571461 QFJPWXACKAVTHP-UHFFFAOYSA-N 433.899 4.473 0 1 IIAF Cc1cc(Cl)c(C(=O)Nc2cc(C(N)=O)nn2-c2ccccc2)cc1-c1ccccn1 1772601910 KCLUHVZXIYSCNX-UHFFFAOYSA-N 431.883 4.247 0 1 IIAF CN1CCc2nc(NC3CC3)c(N3CCC([C@H](F)c4ccc(F)cc4F)CC3)nc2C1 1772631153 GZJWUTGKWXOMFU-NRFANRHFSA-N 431.506 4.244 0 1 IIAF CC(C)(C)c1ccc([C@H](CC(=O)O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 1857753035 OIDCHMDJOMZFIX-KRWDZBQOSA-N 429.460 4.497 0 1 IIAF CCN(CCCCCCN1C(=O)c2cc(OC)c(OC)cc2[S@]1=O)Cc1ccccc1 1857757012 LELUZWJXOUXIBY-WJOKGBTCSA-N 444.597 4.265 0 1 IIAF C[C@@H]1CCC([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)=NC1 2356672922 BWSCLSWTOMDYAV-QQPDLWOZSA-N 429.645 4.375 0 1 IIAF CC[C@H](C)C(=O)OC[C@@H]1[C@@H](Cc2ccc(O)c(OC)c2)CO[C@H]1c1ccc(O)c(OC)c1 2356677809 JTBDDPIBRBMJNM-RUFNJRMLSA-N 444.524 4.251 0 1 IIAF O=C(Cc1ccc(F)cc1)NCCNCCOC(c1ccc(F)cc1)c1ccc(F)cc1 13800383 AWHFBFFVXKIBQI-UHFFFAOYSA-N 442.481 4.158 0 1 IIAF O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2cc(C(F)(F)F)ccn2)C1 14973991 IQKBIVOAMIDDFT-GFCCVEGCSA-N 429.240 4.263 0 1 IIAF Cc1nc2ccc(Br)cn2c(=O)c1CCN1CCc2oc3ccccc3c2C1 27859028 BRKWIMBSEICBCU-UHFFFAOYSA-N 438.325 4.112 0 1 IIAF CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)[C@@H](C(=O)NC)c1ccccc1 40568166 HYMGUTROAWALBA-MRXNPFEDSA-N 434.380 4.312 0 1 IIAF Cc1cc(OCc2ccccn2)nc2sc(C(=O)NCc3cccc(F)c3F)c(N)c12 70454786 WALILIOPVLYJBE-UHFFFAOYSA-N 440.475 4.369 0 1 IIAF COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72176187 RRYPNJCEIBUACP-UHFFFAOYSA-N 436.903 4.034 0 1 IIAF CC(C)c1nc2c(NCc3ccc(Cl)cc3)ncnc2n1CCCN1CCCC1=O 82185208 LGJLNIKBVXSPHW-UHFFFAOYSA-N 426.952 4.228 0 1 IIAF Nc1cc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)ccn1 84691032 OLWPDQUBMRWMIJ-QFIPXVFZSA-N 429.549 4.127 0 1 IIAF Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C(C)C)c(=O)c12 88346052 VMULJYBGDRIPNF-UHFFFAOYSA-N 440.507 4.034 0 1 IIAF CCNC(=O)Nc1nc2cc(-c3cnc([C@H](O)C4CC4)nc3)cc(-c3ccccn3)c2s1 144672474 WNBNVYZMEMNXNA-LJQANCHMSA-N 446.536 4.400 0 1 IIAF CCOc1ccc(/C=C/C(=O)O[C@H]2C[C@H]3C(=C2C)[C@H]2OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)O)cc1 169350255 LTBBJMYARDUANC-MWPITAHMSA-N 440.536 4.069 0 1 IIAF Cc1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(OC(F)F)cc2)CC3)nn1C 169702352 FMQZQHOGMPJMTN-UHFFFAOYSA-N 437.454 4.030 0 1 IIAF CCCN(CCC)CCNC(=O)C1CCN(Cc2nc(-c3ccccc3C)oc2C)CC1 201940267 DKIVYPAUNSOQKJ-UHFFFAOYSA-N 440.632 4.409 0 1 IIAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccc[nH]2)c1 224445162 SZRMDTWLNUGRJF-OAHLLOKOSA-N 448.857 4.068 0 1 IIAF O=S(=O)(c1ccc2nc(CCNc3ccc(Br)cc3)[nH]c2c1)C(F)(F)F 586996102 RNZKVCDYFYIANI-UHFFFAOYSA-N 448.264 4.274 0 1 IIAF N[C@H](Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)c1ccc(Br)cc1 586997786 UXJGTYOLTFCOSF-GFCCVEGCSA-N 439.107 4.029 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@](C)([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587581276 GPMJCTPOIZKHMV-ZHRMCQFGSA-N 425.481 4.370 0 1 IIAF COCCOc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587792929 MAHSFFVISGPTSL-ASSNKEHSSA-N 438.337 4.420 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)COc1ccc2c(c1)OCO2 587865266 ZWBBHFVWJCZKKE-UHFFFAOYSA-N 434.370 4.416 0 1 IIAF COc1ccc(C(=O)C[C@]2(C(F)(F)F)NCCc3cnc4c(OC)cccc4c32)cc1 963061659 XMAYTEHUSZJEBH-QFIPXVFZSA-N 430.426 4.428 0 1 IIAF CCC[C@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc(N(C)C)cc2)C(=O)OC)cc1 1772604509 WOVIZSZMEWKAMG-MHECFPHRSA-N 426.557 4.141 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)C1 1857575987 ZJXZHLUKEUKDFU-AWEZNQCLSA-N 431.880 4.168 0 1 IIAF CC(C)n1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857595118 SSELLBLPDJCFKP-LJQANCHMSA-N 443.547 4.012 0 1 IIAF CCN(C(=O)CCn1c([C@@H]2CCCN(C(C)=O)C2)nc2cc(F)ccc21)C1CCCCC1 1857602296 WRLQZCMXKGOLIJ-LJQANCHMSA-N 442.579 4.473 0 1 IIAF O=C(Nc1ccc(Oc2cc[nH]c3nccc2-3)c(F)c1)c1nn(-c2ccccc2)ccc1=O 1857645437 PYTSCNATJPUQBJ-UHFFFAOYSA-N 441.422 4.244 0 1 IIAF CC1(C)[C@@H]2CC(=O)O[C@@]2(C)c2nc3c(cc2[C@@H]1O)C1=CC(=O)O[C@H](c2ccoc2)[C@@]1(C)CC3 2356385314 XKLARMZOADMPPA-IRGTYRKLSA-N 449.503 4.160 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@]3(CC[C@@]2(C)C(=O)O3)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@H]1C 2356742519 BPDMFRHJFDLHPQ-WPPDGLJVSA-N 442.508 4.274 0 1 IIAF O=C1C[C@H](O)C[C@@H](/C=C/c2c(C(F)(F)F)nn(-c3ccccn3)c2-c2ccc(F)cc2)O1 13456085 YRGFYIZTGGTFAP-GUFYHEMZSA-N 447.388 4.172 0 1 IIAF O=S(=O)(NCCCCCCCCCCc1c[nH]cn1)NCc1ccc(Cl)cc1 26839360 QPAMPWHQHSLCJY-UHFFFAOYSA-N 427.014 4.351 0 1 IIAF CCOC(=O)CCN1CCN(CCO[C@@H](c2ccccc2)c2ccccc2Cl)CC1 29320969 AFJWSUJZMSSOSI-DEOSSOPVSA-N 430.976 4.017 0 1 IIAF CC[C@H](C(=O)Nc1ccc(N2CCC(NCC3CC3)CC2)c(Cl)c1)c1ncccn1 64573172 XOYLQZAIBBYCBZ-IBGZPJMESA-N 427.980 4.231 0 1 IIAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)CC(C)C 72119908 USPSQBPAWTZMHP-HXUWFJFHSA-N 440.613 4.181 0 1 IIAF CCCCOCCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085490 ZEZWHLVGFBODNZ-SFHVURJKSA-N 436.961 4.428 0 1 IIAF NC(=O)[C@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(Cl)sc12 84731590 FLRKYWWRAFSSHA-MRXNPFEDSA-N 439.408 4.263 0 1 IIAF CC(C)Oc1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1ccc3ccn(C)c3c1)CC2 96168389 HSBPKKKNACGVER-UHFFFAOYSA-N 442.523 4.408 0 1 IIAF CN(C)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cn1 96170171 IJABPBRMXIKKJQ-UHFFFAOYSA-N 432.911 4.035 0 1 IIAF O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(Cl)c12 96906460 QTSFIBNOTUNKRR-AEFFLSMTSA-N 439.846 4.473 0 1 IIAF CC[C@H](C)c1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1 101127902 QIFFSXAXKXBABE-XJKSGUPXSA-N 439.512 4.103 0 1 IIAF CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@H]3[C@@H]1[C@H]1CC(C)=CC[C@@H](OC(C)=O)[C@](C)(OC[C@@H]2C)[C@@H]3O1 255214357 GYTDPYQYARBTNQ-LJYNYVGFSA-N 448.600 4.451 0 1 IIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(Br)cc(C)c2[nH]1 586964989 PYOFWHOXNLVLKQ-UHFFFAOYSA-N 446.378 4.091 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccnc(Br)c3[nH]2)cc1 587044000 XDAZPGLBNJLCNO-AWEZNQCLSA-N 433.331 4.007 0 1 IIAF COc1ccc([C@@]2(CCN(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F 587559346 WLAABYDLSLYUOT-WIOPSUGQSA-N 437.467 4.349 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587794953 WRXFFUKCFVWAKB-XUSGNXJCSA-N 429.289 4.441 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(C3(c4cccc(OC)c4)CCCC3)[nH]c2c1 587933656 UOQMPNAEUFPSRN-UHFFFAOYSA-N 427.570 4.462 0 1 IIAF COc1cccc([C@@]2(c3ccccc3CN3CC=CC3)NCCc3c2c(C(C)C)nn3C)c1 962915379 HQSXRGBPNUJPBK-NDEPHWFRSA-N 442.607 4.362 0 1 IIAF COc1c(OCCC(F)F)ccc2c1CCN(Cc1ccc([C@H](C)NC(C)=O)cc1)C2 1772587291 INLMPVGVNPBILT-INIZCTEOSA-N 432.511 4.485 0 1 IIAF CNC(=O)c1ccccc1Nc1nc(Nc2cc(C)c(Cl)cc2OC)nnc1Cl 1772613313 RJTWTALAEKYMLH-UHFFFAOYSA-N 433.299 4.342 0 1 IIAF Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Sc2ccccc2)n2cc[nH]c(=O)c12 1857544814 CZCLPQQQPGMBSG-UHFFFAOYSA-N 425.535 4.126 0 1 IIAF O=C(NCc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1)c1csc2ncnc(O)c12 1857553240 YAZIJYZAXZGNNM-UHFFFAOYSA-N 448.592 4.385 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356766645 SSJCBJPSMYGDDE-YGDRTZIWSA-N 444.612 4.152 0 1 IIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@H]1C(=O)N1CCOCC1 4215576 RHOPYGUBMYKXIV-OALUTQOASA-N 441.341 4.461 0 1 IIAF O=C(c1cc(Cl)cc(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1 13782334 XKSKSZQDVSSKGJ-UHFFFAOYSA-N 444.366 4.216 0 1 IIAF COc1cccc2c(C(=O)N[C@H]3CC(C)(C)CCC3(C)C)cn(CCN3CCOCC3)c12 13817360 NGZFHFGSCIGBSV-QFIPXVFZSA-N 441.616 4.317 0 1 IIAF CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(Cl)cc1 26663054 NKNKRGFLUYWHHP-INIZCTEOSA-N 449.743 4.152 0 1 IIAF CCc1sc(NS(=O)(=O)/C=C/c2ccc(S(C)(=O)=O)cc2)nc1-c1ccccc1 26936058 VYOSNJGEQJEGOS-BUHFOSPRSA-N 448.591 4.189 0 1 IIAF COc1ccc2[nH]c([S@](=O)Cc3cc(N4CCCCC4)c(Br)cn3)nc2c1 29570847 CMKNCJBRUHFRKG-MHZLTWQESA-N 449.374 4.027 0 1 IIAF CCOC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(OC)cc2)CC1 37526200 MSJQHMUWKDWBGT-UHFFFAOYSA-N 426.538 4.175 0 1 IIAF Cc1cc(N2C(=O)CS[C@@H]2c2c(Br)cccc2Br)nc(C)n1 40828701 YKUIOHPBVGRKEA-OAHLLOKOSA-N 443.164 4.397 0 1 IIAF O=P(O)(O)C(/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2s1)P(=O)(O)O 40956742 ZFTHOMJGMCEPBY-FMIVXFBMSA-N 445.757 4.172 0 1 IIAF CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1 63539308 WTDYDLXBPGZCEK-UHFFFAOYSA-N 428.544 4.290 0 1 IIAF CC(C)c1c(Cc2ccccc2)n(COCCCCc2ccc(F)cc2)c(=O)n(O)c1=O 71316893 DTRULQHTFNELBF-UHFFFAOYSA-N 440.515 4.098 0 1 IIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(CCc3ccccc3)cc21 95581168 PAYPABWTCYOWGX-BDYUSTAISA-N 443.591 4.337 0 1 IIAF CC(C)C[C@H](NC(=O)c1cn(-c2ccnc3ccccc23)c(-c2ccccc2)n1)C(=O)O 103233113 BVSRWZIQRFETGU-FQEVSTJZSA-N 428.492 4.317 0 1 IIAF CC(=O)c1ccc(OC[C@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1 103287720 UPLGJJLXZOTVIQ-LJQANCHMSA-N 437.458 4.191 0 1 IIAF O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1 114601774 COYPHMJWMCMIIQ-UHFFFAOYSA-N 447.963 4.418 0 1 IIAF Cc1ccc2nc(C)c(-c3cc4nc(N5CCCC5)cc(NC5CCOCC5)n4n3)nc2c1 149992339 RAFDNSUMEOQXMZ-UHFFFAOYSA-N 443.555 4.147 0 1 IIAF COc1cc(O)c([C@H](CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2ccccc2OC)c(OC)c1 169296640 ABVAVJCJOQVKPM-FUHIMQAGSA-N 427.541 4.445 0 1 IIAF CCCCCCC(=O)[C@@H]1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195282311 FCHDEYAUSQPNNT-XKYMJNCPSA-N 437.580 4.176 0 1 IIAF Cn1cc(-c2cnc3ccc(NS(=O)(=O)c4ccc(Cl)cc4Cl)nc3c2)cn1 473100660 JILKELUXDGBNKH-UHFFFAOYSA-N 434.308 4.138 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H](c2nc3cccc(I)c3[nH]2)C(F)(F)C1 587133162 YYGDPBMMKAFSHL-SECBINFHSA-N 449.239 4.137 0 1 IIAF COc1ccc(C(=O)c2ccccc2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1F 587145295 WDDLTTOTBQTYDG-UHFFFAOYSA-N 445.494 4.441 0 1 IIAF Nc1cc(C(=O)O)ccc1Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587250326 RRNPKNGEJXNYIG-UHFFFAOYSA-N 430.180 4.095 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(CCN(Cc3ccccc3)C(=O)C2)[C@H]1c1ccc(F)cc1 587342359 DLAXRKMEENOTTE-AZGAKELHSA-N 431.463 4.452 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1)O2 587397401 AMOANDKRSNQHBY-QFIPXVFZSA-N 437.540 4.341 0 1 IIAF CCOC(=O)CC[C@@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417794 MDPGHMBHDHUOHY-VGSWGCGISA-N 445.309 4.444 0 1 IIAF COC(=O)c1ccc(COc2ccc([C@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)o1 587455305 LWXKJVDKDJJDHN-CLOONOSVSA-N 434.444 4.317 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3cnc(N)c(C(=O)OC)c3)cc1)CC2=O 587472497 IRXCTMFTSZWUJQ-JOCHJYFZSA-N 432.476 4.482 0 1 IIAF CC(C)COc1cccc(OCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 587565502 CJXBGDYJEYVDRD-UHFFFAOYSA-N 428.432 4.470 0 1 IIAF CCOC(=O)C[C@]1(COCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594250 NNDXZLAWNBABLY-ZEQKJWHPSA-N 448.471 4.263 0 1 IIAF O=Cc1cccc([C@@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587608754 LVTVBMRETRIDNU-ZEQKJWHPSA-N 430.456 4.488 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(CC(=O)O)c3ccccc23)N1 587755634 IFWMCKISJOYLNN-LAJNKCICSA-N 431.305 4.425 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Cc3nc(O)c(C(=O)O)cc32)N1 587776496 DIJLJLUUOJZVGQ-CHNSCGDPSA-N 449.320 4.137 0 1 IIAF CC1=Nc2nnnn2[C@H](c2ccc(Br)cc2)/C1=C(\O)OCc1ccccc1 618007204 WCDKHEXOHIPIDQ-GROYHEBESA-N 426.274 4.117 0 1 IIAF COc1ccc2c(c1OC)[C@@H](c1cc3c(O)ncc(Br)c3o1)N(C)[C@H](C)C2 962627943 NSIFXIFWWWLBIO-BMLIUANNSA-N 433.302 4.279 0 1 IIAF COc1ccc([C@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(N)c1OC 962952318 HGWRHQQEWVLEKJ-OAQYLSRUSA-N 436.474 4.220 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1C=CCC[C@@H]1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975807 MTILGGNBVPTHKA-KZRPXEQKSA-N 442.890 4.118 0 1 IIAF Cc1ccccc1[C@]1(c2ccc(Cl)nc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963227104 MGNUQRPGGUNATM-RDGATRHJSA-N 429.907 4.482 0 1 IIAF O=C1C[C@H](C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(C2CCCCC2)CC1 1772599871 SKOSSAUPGBADJA-RUZDIDTESA-N 445.607 4.101 0 1 IIAF O=C(c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12)N1CCCCC1 1857567123 BHCVQPWUQDHCPV-UHFFFAOYSA-N 433.527 4.499 0 1 IIAF CCC(/C=C/C(=O)N[C@@H](CC1=Nc2ccccc2C1)C(=O)OC)=C\c1ccc2c(c1)OCO2 1857611600 COYZEJQXYLGNDO-AXMRZBTLSA-N 446.503 4.142 0 1 IIAF O=C(Nc1ccc2n[nH]cc2c1)c1cccc(NC(=O)c2ccc(Br)cn2)c1 1857757232 QHHOHRDMCLXPJS-UHFFFAOYSA-N 436.269 4.225 0 1 IIAF COc1ccc(-c2cn3c(n2)CO[C@H](CNCc2cccc(OC(F)(F)F)c2)C3)cc1 2356381741 XLYIREBPEAZIRR-LJQANCHMSA-N 433.430 4.146 0 1 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 772443 NKMLLXHMZVTNNF-IEBWSBKVSA-N 439.314 4.359 0 1 IIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4042063 UTUDWGMDJQRFEI-DDRRAVBJSA-N 449.595 4.388 0 1 IIAF Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N[C@H]1CCC[C@H](C)[C@H]1C 13136552 LJPGNXOIFNWKID-MDOVXXIYSA-N 431.964 4.299 0 1 IIAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1 13761813 DVNKXAKWCCJBOO-UHFFFAOYSA-N 435.349 4.224 0 1 IIAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCc1cccnc1 28526099 LAASPRZCSGRTBU-JCISHKRCSA-N 428.536 4.010 0 1 IIAF CCCc1c(OCCCOc2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O 29338296 BLSHQCBWUWPDDJ-UHFFFAOYSA-N 428.481 4.443 0 1 IIAF O=S(=O)(c1cccs1)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1 33170891 UOGQQCILIIIDTQ-UHFFFAOYSA-N 433.526 4.187 0 1 IIAF CCN(Cc1ccccc1)c1nc(NCC(C)(C)CO)nc(Oc2ccc(OC)cc2)n1 82067065 GLFOSNVICWPQKP-UHFFFAOYSA-N 437.544 4.129 0 1 IIAF Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc(=O)[nH]c3)[nH]n2)cc1 95558444 LRKLKILXHVLBOT-UHFFFAOYSA-N 431.500 4.201 0 1 IIAF CCOC(=O)C1=CN(c2ccccc2OC)C=C(C(=O)OCC)C1c1ccc(F)cc1 95586427 NDJUKDKQRLKTNV-UHFFFAOYSA-N 425.456 4.332 0 1 IIAF OC[C@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(Cc3cccnc3)CCCCN21 95874898 FNQVOPRGVFUXJB-KWXIBIRDSA-N 431.555 4.312 0 1 IIAF COc1ccccc1NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccccc1F 95894296 YKTFRTLSQNLSCB-JBRSBNLGSA-N 447.510 4.215 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146380368 GEKBXAMBXDBXGT-UHFFFAOYSA-N 430.432 4.008 0 1 IIAF COc1cc(F)ccc1-c1ncc(F)c2cc(S(=O)(=O)Nc3nccs3)ccc12 225102398 VYNHPLHFIQPQED-UHFFFAOYSA-N 433.461 4.446 0 1 IIAF CC(C)CC(=O)OCC1=C[C@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2 238777749 MCWMHXJEXJBWNW-MOZGVYJPSA-N 436.589 4.492 0 1 IIAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cccc(I)c2[nH]1 586918408 YEEUPHRMYRSSPH-YJYMSZOUSA-N 432.261 4.384 0 1 IIAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586971969 CJPMYGLWBOMIHU-INIZCTEOSA-N 448.342 4.134 0 1 IIAF O=C1C[C@@H](Cc2nc3cc(C(F)(F)F)ncc3[nH]2)c2c(Br)cccc2O1 587002452 GAZVYJNXHVDHKE-MRVPVSSYSA-N 426.192 4.375 0 1 IIAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3c(S)nc(S)nc3[nH]2)c1 587148035 YIAOHOUMBFERNT-UHFFFAOYSA-N 428.470 4.110 0 1 IIAF CSc1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587171772 VUADAFKKAPQURU-HXUWFJFHSA-N 427.526 4.492 0 1 IIAF CCOC(=O)c1ncc(Cl)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587553729 VLPMOOZHRSMFJX-MBSDFSHPSA-N 439.851 4.494 0 1 IIAF CCOc1ccc(-c2nn(C(=O)[C@H](C)n3ccc(C)n3)c(=O)c3ccccc23)cc1OCC 587671171 YQVWOVCLIWCCIL-KRWDZBQOSA-N 446.507 4.267 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC(N)=O)c3ccccc23)N1 587755260 HHHAPRQIUGRUBG-XUSGNXJCSA-N 430.321 4.042 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)N(C(=O)OC(C)(C)C)C2(C)C)N1 587759861 HRVFSQSLAIUNDP-YBTHPKLGSA-N 441.341 4.264 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587770656 DNQDVBLZKSHCGF-AJIQMIPISA-N 425.342 4.205 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(CC(=O)c2ccccc2)N1 587826503 HQLNNCPGJQULIS-ASSNKEHSSA-N 434.305 4.456 0 1 IIAF CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c2cc(CNC(=O)OC(C)(C)C)ccn12 653707852 YNASUOAGWKASOK-UHFFFAOYSA-N 442.537 4.237 0 1 IIAF COCCN1CCC(CNc2c(Cl)cnc3nc(-c4ccc(OC)cc4)[nH]c23)CC1 653792922 OPJRMKPTAUFGKS-UHFFFAOYSA-N 429.952 4.057 0 1 IIAF C[C@H](Oc1ccccc1O)[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963164930 AQHLNYXGVSEUNO-HYSXXQEESA-N 429.822 4.346 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NC1CCOCC1)CC3 1772572339 VEXUJPHQNXUIDM-HXUWFJFHSA-N 445.588 4.285 0 1 IIAF O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1 1857549693 ZEOLXNRFJIBQND-UHFFFAOYSA-N 425.215 4.161 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCN(CC)CC)cc1 4205667 GOSWONRSSWKVCY-GMAHTHKFSA-N 443.975 4.289 0 1 IIAF CCc1cccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)c1 8599752 VLRDVPHWMWTHDP-HXUWFJFHSA-N 431.583 4.109 0 1 IIAF Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)N(C)Cc1ccccc1 8965307 VJNUKJLZAGTMPH-UHFFFAOYSA-N 428.536 4.243 0 1 IIAF COc1ccccc1CNC(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 13780791 XKQPIEOPZOUGLA-QHCPKHFHSA-N 443.547 4.275 0 1 IIAF CC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@H](O)[C@H](C)C/C=C/Cc2cccc(O)c2C(=O)O1 34047588 VFCUJHFLFHQCRD-YVHRQUIJSA-N 439.552 4.350 0 1 IIAF CN1CCC(N(C)c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1 36478882 MCUQDGOWDVSXPT-IDISGSTGSA-N 444.627 4.159 0 1 IIAF C[C@H]1CN(CC[C@H](O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2 49114018 CUMQLDOZEJSPSW-YWZLYKJASA-N 428.529 4.403 0 1 IIAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)CNCc1ccccc1 73170105 KVNRZAJHZQDHSE-JOCHJYFZSA-N 425.475 4.310 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@H]1C[C@@H]([C@H]2C[C@@H]3CC[C@H]4CCC[C@@]45CC[C@@H]3[C@H]5N2)[C@@]2(O)CN12 85547765 QIQRNBJDMZNOOL-XDBAAELUSA-N 434.624 4.332 0 1 IIAF biogenic,in-vitro CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1Cl)[C@H](N)CC2 88260916 JNHHORHIFQEFRN-JTHBVZDNSA-N 435.033 4.202 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](NCC)CC2 88260960 KQCCVDFBLRKHGL-RPBOFIJWSA-N 428.642 4.199 0 1 IIAF OC[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3ccncc3)CCCCN12 95874499 DHRZOFWSMUHDRO-PFBJBMPXSA-N 431.555 4.312 0 1 IIAF Cc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nn32)cc1 100865645 GLDJGQKHZDOVER-JAXLGGSGSA-N 437.503 4.098 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C/C=C/I 101418809 YYCOWMQMXNLRHZ-MYQGPKRQSA-N 425.310 4.053 0 1 IIAF Nc1sc(-c2ccccc2)cc1NC(=O)c1cnc2cc(N3CCNCC3)ccc2c1 144453083 IFDVEFKLHNTMPF-UHFFFAOYSA-N 429.549 4.207 0 1 IIAF COc1ccc2c(C)c(CCc3nc4cc(Br)cnc4[nH]3)c(=O)oc2c1C 586917090 DIBAIXOQTADYPC-UHFFFAOYSA-N 428.286 4.237 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2ccc(Cl)cc2[nH]1)c1ccc2c(c1)OCCO2 586950511 YFKIDUMEKOJBFV-UHFFFAOYSA-N 441.896 4.455 0 1 IIAF COc1cc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2cn1 587007268 FWXQWZMKTXKUIO-UHFFFAOYSA-N 427.258 4.165 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1 587107600 CSMVYUADSZXVNC-UHFFFAOYSA-N 448.426 4.453 0 1 IIAF COC(=O)c1cccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12 587170150 KEHSROYAXQYKFB-UHFFFAOYSA-N 431.470 4.018 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)OCC)CC2=O 587474234 FRCVLBDPJYFMNG-RDPSFJRHSA-N 447.528 4.011 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587551130 DKSODBQIEMSTAK-OFNKIYASSA-N 439.851 4.251 0 1 IIAF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1CC(=O)O 587577494 NZMBISLEAYIRQT-DHLKQENFSA-N 429.428 4.443 0 1 IIAF COC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587886 IRLXBYLTONEHQS-BWKNWUBXSA-N 429.428 4.212 0 1 IIAF CC(=O)C[C@@]1(C(F)(F)Br)N[C@@H](C)Cc2ccc(F)c(Br)c21 587707664 WDKIRWVVQBUMJO-WPPNPWJKSA-N 429.074 4.285 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587759747 VHIJHIBGEHOUTN-WLRWDXFRSA-N 431.309 4.441 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587762138 DLZORDRNSNGYDN-GTNSWQLSSA-N 438.341 4.340 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(Br)cc1C(=O)O 587866425 CXKLRGOFIPCFJC-UHFFFAOYSA-N 442.191 4.422 0 1 IIAF C[C@@H]1C[C@@H](C)CN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2ccccc2)C1 653720247 GSCHOFUBWXSAGK-KHCICDEESA-N 443.547 4.449 0 1 IIAF COc1cc([C@@H]2NCCc3ccc(F)c(C)c32)ccc1OCC(=O)NC1CCCCC1 962294176 ASJKPOHXPWWHAC-VWLOTQADSA-N 426.532 4.206 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cnc(-c2ccccc2)o1 963132376 ATMNCGTWZKPSPW-IVZQSRNASA-N 441.509 4.308 0 1 IIAF CN(C)[C@H]1CN(Cc2c(F)cc(O)cc2Br)C[C@@H]1c1cn(C)c2ccccc12 1772626222 SOIISLHZHRZXMO-VGSWGCGISA-N 446.364 4.315 0 1 IIAF C[C@]1(O)CCN(Cc2ccncc2Cl)[C@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 2356314603 XGQFZNJHLSEAJH-GIWBLDEGSA-N 441.984 4.293 0 1 IIAF CC1(C)CC[C@]2(CC[C@@H]3C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@](C)(CO)[C@H](O)[C@H](O)C[C@@]34C)[C@H]2O)C1 2356340131 ICKMIGJLLZQEBK-RHBRJARNSA-N 446.672 4.447 0 1 IIAF Cc1cccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 23408318 WEDMREBNLFQALM-SANMLTNESA-N 431.576 4.383 0 3 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCc1cccnc1 13672657 LAASPRZCSGRTBU-UYDMNARISA-N 428.536 4.010 0 1 IIAF CC(=O)Nc1nc2c(Oc3cc(N4CCN(CC(C)(C)C)CC4)ncn3)cccc2s1 14974165 RRSWHVMRVMJCQB-UHFFFAOYSA-N 440.573 4.005 0 1 IIAF COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5ccccc5[nH]3)C4)c2c1 28817456 QCBFARBZOKXJLH-GOSISDBHSA-N 437.503 4.198 0 1 IIAF C[n+]1cccc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc21 40504111 HXPFXCCMAXJJHV-DEOSSOPVSA-O 440.523 4.141 0 1 IIAF O=c1[nH]c2cccc(N3CCN(CCC[C@H]4CCc5c([nH]c6ccc(F)cc56)C4)CC3)c2o1 45261169 MEEJIZJKZLHYFR-KRWDZBQOSA-N 448.542 4.449 0 1 IIAF O=C1[C@@H]2[C@H](C(=O)N1c1ccccn1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 72114899 ALPWTJDGQRVVAK-NLPLKAIOSA-N 446.932 4.033 0 1 IIAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccsc2)C1)N1CCCC1 72178338 BDJRXALNVVZVFG-IIBYNOLFSA-N 432.549 4.324 0 1 IIAF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NCC(F)(F)F)n2)c(OC)c1 82195483 SFHUYIMVKVSONP-ZDUSSCGKSA-N 449.520 4.039 0 1 IIAF CNc1nc(-c2ccc(CCN3CCN(c4cnc5ccccc5n4)CC3)cc2)c(C)s1 98082829 WJVYHECATHVYID-UHFFFAOYSA-N 444.608 4.468 0 1 IIAF COCCN1[C@@H]2CC[C@@H]1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2 100633049 BXAFTHRBIYMCOI-UZUQRXQVSA-N 449.576 4.200 0 1 IIAF COc1ccc([C@@H]2/C(=C(\O)OC3CCCCC3)C(C)=Nc3nnnn32)cc1Br 103531631 YRPVLGQKHIQPKU-GROYHEBESA-N 448.321 4.259 0 1 IIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCO)c(OC)cc2[C@@H](c2ccccc2)N1 169093448 PSWZTHZAFPEYCC-JWQCQUIFSA-N 445.625 4.425 0 1 IIAF [C-]#[N+]c1cccc(-c2ccc(F)c3c2[C@]2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1 201247376 NSOKKPXGKZIMFH-XPBUXGOKSA-N 432.499 4.157 0 1 IIAF Cc1c(Cl)ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586942708 ZTWPXIZBDZDTFD-UHFFFAOYSA-N 428.945 4.222 0 1 IIAF O=S(=O)(c1ccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2c1)C(F)(F)F 587120721 ULBKYUCXAOTMTI-UHFFFAOYSA-N 434.321 4.419 0 1 IIAF Oc1c(Br)ccc2nc(-c3cc(I)ccc3F)[nH]c12 587182656 MKHRMNKHGDGLSZ-UHFFFAOYSA-N 433.018 4.442 0 1 IIAF CCOC(=O)c1c(NC(=O)C[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)sc(C)c1C 587454155 WLQBDJXQUHEYGA-IQMFZBJNSA-N 443.521 4.085 0 1 IIAF CC(C)(C)NC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587572475 PORAQUSGGNSWEC-DHLKQENFSA-N 447.487 4.389 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(F)(F)C(=O)O)cc2)N1 587714567 AFGJAZGCODFLTC-ABKXIKBNSA-N 430.220 4.268 0 1 IIAF COc1cccc([C@H]2Oc3ccc(OC)cc3[C@]3(NCCc4cc(C)c(F)cc43)C2=O)c1 962143719 IPEYNGLADQJEQG-RSXGOPAZSA-N 433.479 4.243 0 1 IIAF O=C(N[C@H]1CC[C@@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccco1 1772612414 AAELEHAFAYIZRH-KDURUIRLSA-N 438.597 4.390 0 1 IIAF O=C(c1cn2nc(N3CCCC3)ccc2n1)N1CCC(c2ccccc2C(F)(F)F)CC1 1857573098 CAVXQULTHCBIBQ-UHFFFAOYSA-N 443.473 4.368 0 1 IIAF Cc1cn(C23CC(N=c4nc5n([nH]4)CCCC[C@H]5c4cc(F)cc(Cl)c4)(C2)C3)cn1 1857608014 ZOYWVBKIJSBNDB-XTWGIRIWSA-N 426.927 4.057 0 1 IIAF CC(=O)Nc1ccc(NC(=O)/C=C2\C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 33965247 LNYJXORXZWTJDA-VDZSZVPASA-N 434.279 4.243 0 1 IIAF COc1ccc(-c2nc(S(=O)(=O)C(F)(F)CF)[nH]c2-c2ccc(OC)cc2)cc1 34077347 GOPRYQRIOULODY-UHFFFAOYSA-N 426.416 4.097 0 1 IIAF CCCC[C@H](CC)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(OC(F)(F)F)cc2)C(=O)O1 40393704 APENDEQPOLZBTG-OSZUCUMASA-N 444.446 4.406 0 1 IIAF N[C@@H](CNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40894973 KBDZNPZEVVOHHM-INIZCTEOSA-N 441.354 4.484 0 1 IIAF CC[C@@H]1C(=O)Nc2cc(C(F)(F)F)ccc2N1S(=O)(=O)c1cccc2cccnc12 40956812 BVTLWMYNDWVXCN-OAHLLOKOSA-N 435.427 4.180 0 1 IIAF CN(Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1 45188651 YVSLOXDPXJVXSW-UHFFFAOYSA-N 434.515 4.279 0 1 IIAF Cc1cccc2c1c(Cc1nn([C@@H](C(=O)O)c3ccccc3)c(=O)c3ccccc13)cn2C 68198722 UAYYAAIBVQDTIU-RUZDIDTESA-N 437.499 4.461 0 1 IIAF C[C@@H]1C[C@H]1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(N(C)C)n1 95586564 WWWXSZYKLGLJCL-CZUORRHYSA-N 432.553 4.419 0 1 IIAF Cn1cncc1CCc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 139571269 LAPJGUQTJMDTTB-UHFFFAOYSA-N 442.445 4.204 0 1 IIAF CN(c1ccc(Cl)cn1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2)c1 169311737 DECSHLVOMXNKQM-UHFFFAOYSA-N 436.320 4.466 0 1 IIAF Oc1nc2sc(Br)cc2c(N[C@H]2CCNC2)c1-c1nc2ccccc2[nH]1 299832851 WQUYFKRIHZMCOK-VIFPVBQESA-N 430.331 4.082 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c(-c3cc(I)ccc3F)nc2c1 587181980 APTINNRHJJYNPJ-UHFFFAOYSA-N 430.604 4.414 0 1 IIAF Cc1ccnc2[nH]c([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc12 587203486 QUSZHGQJYGPWGU-HXUWFJFHSA-N 444.491 4.367 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3cc(F)cc(Br)c3[nH]2)CCC(=O)CC1 587233725 BEZDUIKSVGJDCD-UHFFFAOYSA-N 426.286 4.328 0 1 IIAF CCOC(=O)/C(=C\N(C)C)[C@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341853 YYIKXVXQPSFWIS-UYTKNOQVSA-N 441.499 4.294 0 1 IIAF C[C@@]1(c2cccc(NS(C)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369789 OSGFCQFXCLVKQS-GMAHTHKFSA-N 441.480 4.177 0 1 IIAF CCOC(=O)C(F)(F)[C@@H]1CCC[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587542670 AVKCVYQKQNNOKV-JVJLVOBOSA-N 432.419 4.481 0 1 IIAF Cc1cc(C(F)(F)F)nn1CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655579 NSPFCQLEYYHISX-UHFFFAOYSA-N 448.351 4.206 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2ccccc2Br)N1 587678188 NLOJPNFGSJZJBM-HUTHGQBESA-N 443.110 4.213 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587722203 RMOFULULUTXNDG-YPMLDQLKSA-N 430.268 4.072 0 1 IIAF CCOC(=O)C1CCN(C(C)(C)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587769736 PNKSFRBPHFRMKG-BFUOFWGJSA-N 441.385 4.217 0 1 IIAF Cc1[nH]c(-c2ccco2)nc(=O)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587775981 VIDQUPCXBJZVTO-WVDJIFEKSA-N 432.293 4.038 0 1 IIAF CCOC(=O)COc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587797955 WRZKQKBJGPMFHH-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF CCOC(=O)[C@]1(c2c(O)[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587801444 GLVPBDMMIGTFFS-MQJDWESPSA-N 447.304 4.116 0 1 IIAF COCCCN1CCc2ccc(OC)cc2[C@H]1c1cccc(I)c1 961327773 UZWVKRISNDOYNL-HXUWFJFHSA-N 437.321 4.284 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(c3ccccc3C(=O)c3cccc(C(=O)O)c31)N(C)[C@@H](C)C2 962572801 QOAJNELLZQGYGA-KUNJGFBQSA-N 443.499 4.115 0 1 IIAF C[C@]1(c2ccc(OCc3cnc(Cl)s3)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894484 JKJBOFOWWQSWNQ-GHTZIAJQSA-N 432.904 4.377 0 1 IIAF O=S(=O)(c1ccc(-c2ccc3[nH]ccc(=Nc4ccccc4)c3c2)cc1)N1CCOCC1 1772640141 YDFNBWYOLHTOBN-UHFFFAOYSA-N 445.544 4.088 0 1 IIAF CC[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3ccc(CN4C[C@H](C)O[C@@H](C)C4)cc3)nc21 1772655687 WOQSTQCWYRTBOW-BZSNNMDCSA-N 437.588 4.252 0 1 IIAF CCOc1ccc(-c2nc(C(=N)NO)c3nc(O)n(-c4cccc5ccccc45)c3n2)cc1 1857587662 KPVCWUBDOMTXQA-UHFFFAOYSA-N 440.463 4.044 0 1 IIAF COc1cc([C@@H](CCOC(C)=O)OC(C)=O)cc2cc(-c3ccc4c(c3)OCO4)oc12 2356474255 KMAYMBJWVXLEFE-GOSISDBHSA-N 426.421 4.395 0 1 IIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc(C)ncc1C(=O)O 13832794 RJSWYMPJCFDFTK-UHFFFAOYSA-N 443.511 4.137 0 1 IIAF Cc1cc(N(C)CCN(C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 28569506 HUINMAHGYCSHAO-UHFFFAOYSA-N 426.948 4.212 0 1 IIAF COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCN(C(C)C)CC4)ccc32)cc1 28818111 SSRXSLUJFGLVJI-MHZLTWQESA-N 437.628 4.067 0 1 IIAF O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)C1=C[C@@H](F)C[C@@H](N2CCOCC2)C1 33295974 YQJVDUKATDECHF-QUCCMNQESA-N 445.922 4.012 0 1 IIAF in-vitro O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1cccc(OC(F)(F)F)c1 38210482 NGTRDQLYPIUJOA-HXUWFJFHSA-N 439.393 4.131 0 1 IIAF CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)s3)sc2C1 43198287 LMUFNFLXBDOGET-UHFFFAOYSA-N 446.985 4.028 0 1 IIAF in-vitro C[C@H]1CCCN1[C@@H]1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc2)C1 59260774 OSBYOAIKJPMFDA-SQJMNOBHSA-N 433.600 4.104 0 1 IIAF C[C@H]1C[C@@H](c2ccncc2CC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1O 96177717 NWHCISCCWVMNMU-LCNIEQOASA-N 437.490 4.049 0 1 IIAF COc1ccc(OC)c([C@H]2N[C@H](c3cc(OC)ccc3OC)[C@H]3CC(C)C[C@H]2C3=O)c1 103000300 ZUGNOPUJWKBNCS-FAYOUJPWSA-N 425.525 4.338 0 1 IIAF COc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)nc1 169695051 KUEHHYWBXIVVJF-RTBURBONSA-N 449.532 4.102 0 1 IIAF Oc1cccc(CCCCc2nc3c(I)cnc(Cl)c3[nH]2)c1 586895898 CWKXWCYLBCCQNL-UHFFFAOYSA-N 427.673 4.487 0 1 IIAF O=C(Nc1ccc(Cc2nc3ccc(CO)cc3[nH]2)cc1)c1ccc(Br)o1 587007628 LMLYRTPMVPIYLM-UHFFFAOYSA-N 426.270 4.254 0 1 IIAF O=C(Nc1nc(Cc2nc3cc(Br)c(F)cc3[nH]2)cs1)c1cccc(O)c1 587019579 OSCAUUSTDMLEHQ-UHFFFAOYSA-N 447.289 4.470 0 1 IIAF CC(C)(C)OC(=O)N1CCO[C@@H]([C@@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587512850 GABPQVXMRPNXQZ-BWKNWUBXSA-N 427.541 4.315 0 1 IIAF Cc1nc(COc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)no1 587589266 WVTZVENNEFMSDX-ZJSXRUAMSA-N 430.416 4.366 0 1 IIAF CCOC(=O)C[C@]1(c2ccccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805343 FZZYGPGIFBMHNJ-YEJXKQKISA-N 436.321 4.328 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1c(Br)cnn1C 587855317 IXWDIIPOINMICZ-UHFFFAOYSA-N 444.116 4.440 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(I)c1 587870451 JOTSWIMOFYFKNP-UHFFFAOYSA-N 436.224 4.381 0 1 IIAF Cc1nc(N)ccc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 653664384 VMWNPNDQUZYIJD-UHFFFAOYSA-N 426.476 4.292 0 1 IIAF Cc1ccc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5)ncc43)CC2)nc1 653861173 SRDPZBANSLYYEB-UHFFFAOYSA-N 447.564 4.047 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2ccc(F)c(Br)c2F)N1 962977280 OQGZJKNQGIMQGT-BMIGLBTASA-N 438.602 4.347 0 1 IIAF CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)cc4)ccc3C)CC2)ncn1 1772575333 SCGQHZQYAJLLJB-UHFFFAOYSA-N 435.915 4.403 0 1 IIAF COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(C(C)(C)C)o3)C[C@@H]2C(C)C)CC1 2356846187 OKXWNHPJHYTPRH-FDFHNCONSA-N 432.653 4.028 0 1 IIAF COc1cc(CN(CC(C)C)S(=O)(=O)c2ccccc2Br)cc(OC)c1 61944722 LWYYSRZKFQLMFM-UHFFFAOYSA-N 442.375 4.313 0 3 IIAF O=C(Nc1cccc(Cl)c1)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12 205209501 YKGVARUCAWJGHE-UHFFFAOYSA-N 431.279 4.097 0 3 IIAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 771529 JTVTVNRCIMBDLK-UMXIMWEHSA-N 430.504 4.027 0 1 IIAF CCOC(=O)c1sc2nc(SC)nc3c2c1NCN3c1ccc2c(c1)OCCCO2 1658804 USCVPMPUUMBIMM-UHFFFAOYSA-N 444.538 4.272 0 1 IIAF O=C(NCCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)C12CC3CC(CC(C3)C1)C2 13443420 SYGPRZVXACOFFG-NCNWNLKQSA-N 433.640 4.333 0 1 IIAF C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1CCCN(C(=O)Cc2ccccc2)C1 45245394 AWLLLUUZEDOUOR-FPOVZHCZSA-N 440.551 4.097 0 1 IIAF CC(C)CC(CC(C)C)C(=O)OC[C@]1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1 45495565 ADNDQUKOVGKCGQ-ACDJESIYSA-N 441.568 4.491 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CCN(C)CC1 58599273 VVOBNWNWLFWLCS-UHFFFAOYSA-N 438.391 4.064 0 1 IIAF C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@H](C[C@H](O)c2ccccc2)S1(=O)=O 62224266 SUODWKMMJQIJQB-JHVJFLLYSA-N 431.945 4.065 0 1 IIAF COC1CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1 84596150 UALREEQUXGIYOP-UHFFFAOYSA-N 440.931 4.224 0 1 IIAF C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(C3CCCCC3)n2)C[C@@H](N)[C@@H]1O 96177730 XKIDISMQVDHNBU-RHJBLKOOSA-N 425.548 4.291 0 1 IIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccccc3Cl)cc2[nH]1 136868159 GHZJACNNSSLPLH-QHCPKHFHSA-N 448.866 4.248 0 1 IIAF C[C@@H]1CN[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@@]2(O)C1 255287027 ZHFCFFSSVSIEIR-RZCMJHFGSA-N 431.661 4.338 0 1 IIAF CCNC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 257900049 QNTHRQYZEIGUHC-QAQDUYKDSA-N 427.420 4.383 0 1 IIAF CCOC(=O)[C@H]1CCCN([C@H](CCN2CCOCC2)c2ccc(Cl)c(Cl)c2)C1 299824807 XIYLELDHKGRFPU-FXAWDEMLSA-N 429.388 4.032 0 1 IIAF CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1 299829290 LFPJZJBCLWKHPJ-UHFFFAOYSA-N 437.621 4.484 0 1 IIAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCCC[C@@H]1C)[C@H](c1cccs1)N(C)C2=O 299888039 ZURIZUWJNVXYNG-WVFSVQOHSA-N 428.554 4.077 0 1 IIAF C/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CC/C=C(\C)CC[C@@H](O)C(C)(C)O 473096860 CBQSQQCAFNEQFL-KXTDXBRQSA-N 432.557 4.327 0 1 IIAF Nc1nnc(SC[C@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587376206 PCTZLRMQSQFFCE-DYESRHJHSA-N 443.525 4.265 0 1 IIAF CCn1cc(-c2nn(-c3ccccc3)cc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587430393 FDENLUIETLLGKZ-CLOONOSVSA-N 426.476 4.253 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(Cc2ccccc2)CC[C@H]1C(=O)OCC 587477374 XTRKNNPZPKZLIZ-HFZDXXHNSA-N 437.536 4.134 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2c[nH]c3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587524924 MMHVUIYFGQWAMB-AREMUKBSSA-N 431.488 4.430 0 1 IIAF COc1cc(Br)cnc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547780 RSNPLYCBPDRWBZ-OXQOHEQNSA-N 428.238 4.261 0 1 IIAF COC(=O)COc1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C 587592872 IAFDFTMWVGGXHM-SQJMNOBHSA-N 434.444 4.264 0 1 IIAF CCn1ncc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587714701 ALPIXFGAQAEYHH-GIGQVBGESA-N 444.295 4.115 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587840089 JJUOGSUIJVTOON-DRJHQHNCSA-N 446.382 4.032 0 1 IIAF COc1cccc(-c2cc(O)n(-c3cc(Br)cnc3Br)c2O)c1 587939304 DCXLQCQEOGETDC-UHFFFAOYSA-N 440.091 4.484 0 1 IIAF COc1cc(C)cc2c1OCCC[C@]21N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714750 VOONDDZHSCEKFX-DYESRHJHSA-N 439.405 4.177 0 1 IIAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)C1(Cl)CC1 963082057 WDIHNTAFDPINOZ-PNLZDCPESA-N 448.947 4.152 0 1 IIAF Cc1nc2ccc(Cl)cn2c1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963141866 JWMHAFYOGRSZPX-CJNGLKHVSA-N 448.932 4.088 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccccc2)(c2ncccn2)N1 963183540 JIPFRQAAAPVJBQ-YWZLYKJASA-N 433.817 4.040 0 1 IIAF CCOc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1N 963190045 NSODXAARJBNOOY-IFXJQAMLSA-N 428.838 4.202 0 1 IIAF CCn1nc(C)c([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c1F 963441211 AZBHBPPCMXFQNE-UGKGYDQZSA-N 446.482 4.073 0 1 IIAF CCC1(S(=O)(=O)c2c(Cl)ccc(NC(=O)N[C@@H]3CCC=C3C)c2O)CCOCC1 1772630814 UKHDHZFUWOGKFY-OAHLLOKOSA-N 442.965 4.009 0 1 IIAF Cc1cc2nc(-c3c[nH]c4ncc(F)cc34)[nH]c(=N[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)c2s1 1857584622 AOKURYNDASNTCN-BMEPFDOTSA-N 449.511 4.181 0 1 IIAF Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCC[C@@H](F)C3)n2)c1 1857591378 BRPFIFBQKXYBDF-MRXNPFEDSA-N 442.516 4.190 0 1 IIAF CCNC(=O)c1ccnc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 1857639985 QEKAVSBEJVJNTK-UHFFFAOYSA-N 440.519 4.150 0 1 IIAF CC(=CC=C1OC(=O)C=C1C)CC[C@@H]1[C@](C)(O)C[C@H](O)[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C 2356436081 ZZIIUCYVTHXMHB-WSMSUJCJSA-N 432.557 4.129 0 1 IIAF C[C@H](CCCC1COC1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356651621 UHVWHYLAKWRVGN-CNJUOVGHSA-N 434.661 4.401 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)NC[C@@H](O)CC 4152377 IXCXNHDISSJGSS-WYRQLCSISA-N 432.520 4.217 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216380 AWCBUNNTSMNMMP-NDXORKPFSA-N 437.943 4.230 0 1 IIAF O=C(c1cccn1-c1nnc(N2CCCCC2)s1)N1CCC(Cc2ccccc2)CC1 9269477 FJVBLSJERCRAQZ-UHFFFAOYSA-N 435.597 4.414 0 1 IIAF Cc1c(OC(=O)CCN)c(=O)ccn1CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 26994314 UPGIDBZLSUTIQR-UHFFFAOYSA-N 442.600 4.344 0 1 IIAF CN1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 29038705 RGBCNCAGFIDBCR-IHLLOCCUSA-N 448.998 4.130 0 1 IIAF CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NCC(F)(F)F)c4ncn(C)c43)s2)c1 66251305 ZVUCFOHZAAZCDJ-JTQLQIEISA-N 448.474 4.416 0 1 IIAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 72183864 WJGPWEZOTBEYDR-UHFFFAOYSA-N 428.511 4.109 0 1 IIAF C[C@@H](CNc1ncnc2c1nc(-c1ccoc1)n2CCCN1CCCC1=O)c1ccccc1 82188204 YSZJQCPFBIREMU-SFHVURJKSA-N 444.539 4.314 0 1 IIAF Cc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl 95583862 JPTGBTQFDGNNAZ-UHFFFAOYSA-N 435.277 4.174 0 1 IIAF O=C(Nc1ccc2c(c1)C(c1nc3ccccc3[nH]1)=NC2)C1CCN(c2ccncc2)CC1 96174721 DMGAHHXQXQECFD-UHFFFAOYSA-N 436.519 4.164 0 1 IIAF COc1ccc(-c2nc3cc(-c4csc(C(=O)NCC(C)(C)CO)c4)cnc3[nH]2)cc1 103248083 SSAAGCQGRIMQSH-UHFFFAOYSA-N 436.537 4.110 0 1 IIAF NC[C@H]1CCCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1 169706637 FWXDAOVLHSUOKI-QGZVFWFLSA-N 442.571 4.408 0 1 IIAF O=C(N[C@@H](CC1CC1)c1nccs1)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 207733558 UFTZFBPFSVGUTK-INIZCTEOSA-N 434.512 4.053 0 1 IIAF C[C@H](NC(=O)c1cnn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 219842248 HMXXEARIYBJYFT-HNNXBMFYSA-N 443.894 4.178 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)F)n1)c1cn(-c2ccc(Cl)cc2)cn1 226105373 JJRFKCRKJUIUTG-IGCXYCKISA-N 430.871 4.172 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@H]1CCCO1 261101087 GHYRDLJRGXMERZ-DZRGJMJISA-N 426.601 4.045 0 1 IIAF COc1ccc2c(C)c(CCc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c(=O)oc2c1C 586918568 OKGXQZIXAVNZGD-UHFFFAOYSA-N 428.391 4.401 0 1 IIAF CCOC(=O)c1cc(Br)c2nc(-c3ccc(F)c(Br)n3)[nH]c2c1 587155313 JUJANXJDBPHTIN-UHFFFAOYSA-N 443.070 4.466 0 1 IIAF CN(C)c1cc(Br)cnc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539189 DNIQUAQIGBOMML-DYESRHJHSA-N 441.281 4.319 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594739 IKCSRDBUZMCJKB-ATIYNZHBSA-N 446.455 4.080 0 1 IIAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)NCCc1cccs1 587658782 UMFKWEHNXFFHIP-UHFFFAOYSA-N 427.501 4.369 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)cc(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587735148 WMXXFCSSOIGQAG-DGIBIBHMSA-N 428.248 4.207 0 1 IIAF COc1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)c2ccc(O)c(C(=O)O)c2)c(OC)c1 653726349 APLINOMVPITYID-XUZZJYLKSA-N 447.443 4.082 0 1 IIAF Cc1c(F)ccc2c1[C@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)cc1F)NCC2 962372705 HRVIUHIALFXLHQ-QHCPKHFHSA-N 431.479 4.253 0 1 IIAF C[C@@]1(c2scc(Br)c2Br)N[C@H](C(=O)O)Cc2cc(F)ccc21 962895971 JYMWHDSEDWVLBU-XHDPSFHLSA-N 449.139 4.275 0 1 IIAF COc1cccc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN3C2=O)[C@@H]45)c1 1857644753 YICRJRFNTRFWSA-WHYPLFPOSA-N 445.607 4.424 0 1 IIAF O=C1[C@H]2C[C@@H](CN2CC2CC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356298787 AZUUKILZPOGMAE-AZUAARDMSA-N 432.442 4.364 0 1 IIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)O)[C@H](O)CCCC(=O)O 2356549031 OTZRAYGBFWZKMX-NJYVYQBISA-N 439.618 4.311 0 1 IIAF COc1cc2c(cc1OC)CN(C(=O)c1onc(-c3ccc(Cl)cc3)c1[C@@H](C)O)CC2 2356747707 RKGQGBDKIFJGEP-CYBMUJFWSA-N 442.899 4.264 0 1 IIAF CN1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1 13661678 QXFCDKZEEPMFAD-IBGZPJMESA-N 433.415 4.317 0 3 IIAF CCCCNC(=O)[C@@H]1C(c2ccc(OC)cc2)=Nc2ccccc2N1C(=O)c1ccncc1 103124073 XYMXLEXUPCOQHZ-DEOSSOPVSA-N 442.519 4.156 0 3 IIAF COCCN1C(=O)c2cc(C(=O)Nc3ccc(F)cc3)ccc2[C@H]1Nc1ccc(F)cc1 9609140 FGQBICVQZAJILK-QFIPXVFZSA-N 437.446 4.430 0 1 IIAF CCN(CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@H](C)C(=O)NC(C)(C)C 13581719 GAMDOWNFBBHFCG-LJQANCHMSA-N 426.605 4.159 0 1 IIAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3)CC(=O)N21 15956197 MQJHADRBSZGPLJ-SHQCIBLASA-N 435.527 4.361 0 1 IIAF biogenic COc1ccc(C(F)(F)F)cc1[C@H]1COC[C@@]2(C1)OCCN[C@H]2c1ccc(F)cc1 26566566 FPUVUFYSZBNZLU-GQWLDOHISA-N 425.422 4.457 0 1 IIAF CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)c(Cl)c4)c3c2)CC1 40936664 MQZJBVHUSKMWHO-UHFFFAOYSA-N 430.339 4.136 0 1 IIAF Cc1ccc(-c2nc3c(NCc4ccccc4)ncnc3n2CCCN2CCCC2=O)o1 82178516 DTRQLTBFZHJKCJ-UHFFFAOYSA-N 430.512 4.019 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@H](CCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2 95585375 OPBAUMOQWYRIST-UTKZUKDTSA-N 438.568 4.365 0 1 IIAF CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(NC(C)=O)cc2C1 96923595 YLNYEYWOWDFGPH-MHZLTWQESA-N 434.628 4.037 0 1 IIAF CC(C)CN1CC[C@]23C[C@]4(CNC(=O)c5ccccc5)CC[C@@]2(O4)[C@H]1Cc1ccc(O)cc13 101396392 DDCBQLSLHHVDKR-KCPYNUOSSA-N 446.591 4.038 0 1 IIAF Cc1nc(-n2ccc(CCc3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1 103230882 GSPSPIYEHKAXTG-UHFFFAOYSA-N 429.545 4.318 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc5cc[nH]c5c4)c3)ncnc12 114348827 GAYGXAVVUUFRDW-UHFFFAOYSA-N 436.475 4.074 0 1 IIAF CCN(C(=O)c1ccc(CNc2ncnc(N3CCCCC3)n2)cc1)c1cccc(C)c1 142378931 RDYYZCCTUHUVEG-UHFFFAOYSA-N 430.556 4.449 0 1 IIAF Cc1nnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1C 146954026 XDRLYHYITVWGKZ-UHFFFAOYSA-N 441.417 4.154 0 1 IIAF Cc1ccc(NC(=O)N2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 169700031 HUBXBUOZYMNBHL-UHFFFAOYSA-N 430.508 4.423 0 1 IIAF CSc1ncc2c(n1)CCN(c1cccc(C(=O)Nc3cccc(C(F)(F)F)c3)n1)C2 215909393 RRQAIYSLVAIQPF-UHFFFAOYSA-N 445.470 4.427 0 1 IIAF C[C@@H]1Cc2ccccc2CN1C[C@H](O)COc1cccc(-c2ccc3ncn(C)c3c2)c1 219734941 UBUZZLGKOCVLAB-DVECYGJZSA-N 427.548 4.427 0 1 IIAF C=C1C(=O)O[C@H]2[C@H]1CC/C(CO[C@@H](C(=O)OCC)c1ccccc1)=C\CC[C@@]1(C)O[C@H]21 222173973 MWSKNOPYFUXNCP-QBTTWPCISA-N 426.509 4.063 0 1 IIAF Ic1cnc2[nH]c(-c3ccccc3OCc3cscn3)nc2c1 587030033 YTRHSFQDCSBZHR-UHFFFAOYSA-N 434.262 4.265 0 1 IIAF CC(C)(C)OC(=O)N1Cc2nc3cccc4c3c(c2C[C@H]1C(=O)O)-c1ccccc1C4=O 587103944 CLOIYNIZCDBTIA-IBGZPJMESA-N 430.460 4.193 0 1 IIAF Cc1nn(C)cc1-c1cc(C(F)(F)F)n2nc(C(=O)c3coc4ccccc34)cc2n1 587281169 ZPUZSMLATVJPBP-UHFFFAOYSA-N 425.370 4.434 0 1 IIAF C[C@]1(CCc2ccc(OCC(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592411 GYEPKZRLZNRWBC-WIOPSUGQSA-N 434.444 4.209 0 1 IIAF CC[C@@]1(c2ccccc2OCC(=O)N(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587739915 IJQNFQPCXSUDLG-FPTDNZKUSA-N 449.364 4.243 0 1 IIAF CCOC(=O)CCC[C@@]1(c2ccccn2)N[C@H](C)Cc2cc(Br)c(F)cc21 587769934 HCKUSIJMFSQOLV-SPLOXXLWSA-N 435.337 4.494 0 1 IIAF CCOC(=O)C[C@]1(c2ccccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587811368 ZLYRKBRRTJBCBK-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CS(=O)(=O)c2ccc(Cl)cc2)N1 587851309 VNCDURHMHZYYRQ-VOJFVSQTSA-N 446.769 4.465 0 1 IIAF CCOc1ccc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1OCC 587867899 PYEWOWDAWQKGSY-UHFFFAOYSA-N 435.402 4.458 0 1 IIAF CC[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962731430 RTAAMKZRPXSUQG-KUDFPVQQSA-N 426.479 4.337 0 1 IIAF COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)ccc1OCC(C)C 962964551 YBEAPBCWNRLXAG-QRWLVFNGSA-N 425.859 4.350 0 1 IIAF COc1cc2c(cc1OC)[C@]1(CCC[C@@H]3[C@H]1C3(F)F)N(C(=O)c1ccccc1N)CC2 963149345 UQMDKEVDHLVQQJ-VZPUWSDOSA-N 428.479 4.245 0 1 IIAF COc1ccccc1[C@]1(CCc2ccc(F)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963530100 ZUPKZHDHEZDYEU-LVXARBLLSA-N 435.495 4.324 0 1 IIAF O=C(NC[C@H]1CC[C@H](Oc2ccnc3c(Br)cccc23)CC1)c1ccon1 1772576322 KKSTWGCIUIWRQK-HDJSIYSDSA-N 430.302 4.353 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NC[C@H]1CCOC1)CC3 1772579967 ZNKMHMLBNMJKGE-XLIONFOSSA-N 445.588 4.143 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]21 1857588513 DMVFXOFRGGGXKJ-JQVVWYNYSA-N 432.457 4.124 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@H](C)[C@@H]2[C@H]1O 2356320341 ZMQHBXHXYMNXBF-ALLGVUAUSA-N 447.645 4.049 0 1 IIAF COc1ccc2c(c1)[C@H](O)[C@H]([C@@H]1COc3ccc(OC4CCCCC4)cc3[C@H]1O)CO2 2356355034 RDIGCDCLWBONMD-WIHVIGOGSA-N 426.509 4.191 0 1 IIAF CSC=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C 2356489980 RBUVKRZKGWXLIK-FGZHOGPDSA-N 444.505 4.303 0 1 IIAF CS(=O)(=O)c1ccc(-c2ccc3c(c2)N(Cc2cc(F)cc(F)c2)C(=O)COC3)cc1 205218049 QAERSJPIPDWNDV-UHFFFAOYSA-N 443.471 4.099 0 3 IIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCc1ccccc1N 769303 ZXFFEPNMMNRYQG-GMAHTHKFSA-N 435.911 4.339 0 1 IIAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1C 776411 WCWBYZDQJRXXJV-OXQOHEQNSA-N 438.524 4.374 0 1 IIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1c1nc2ccccc2[nH]1 13859755 CMBIVIIMBVYXLE-WIOPSUGQSA-N 440.547 4.081 0 1 IIAF CCCC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)CC)c(O)c(C)c2OC)c1O 14587075 QFFZEAUMRAITMN-UHFFFAOYSA-N 432.469 4.006 0 1 IIAF biogenic COc1ccc([C@H]2Sc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27746299 YUUOBLYWHSFXIT-VQTJNVASSA-N 448.972 4.022 0 1 IIAF O=S(=O)(c1ccccc1)[C@](F)(c1nnco1)[C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1 40848878 OUYZAPGHALHUNN-ODXCJYRJSA-N 431.876 4.216 0 1 IIAF COc1cc(C(=O)c2c(N)sc3c2CCN(Cc2ccccc2)C3)cc(OC)c1OC 40975947 QLKSUDPRDLFPJK-UHFFFAOYSA-N 438.549 4.145 0 1 IIAF Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1Cc1ccc(C(=O)N(C)C)cc1 49018220 SNHKGZCRUXCSTA-UHFFFAOYSA-N 446.881 4.417 0 1 IIAF Cc1cc(=O)oc2c(COC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(OC(C)C)ccc12 49808475 NLRNOYPCUNPCPZ-BJKOFHAPSA-N 428.481 4.054 0 1 IIAF COc1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2C[C@@H]2CCCO2)cc1 82185383 GSTZISHPUCVCGZ-FQEVSTJZSA-N 433.487 4.432 0 1 IIAF Cc1ccc(NC(=O)Cc2noc(C[C@H]3CCCN3C(=O)N[C@H](C)c3ccccc3)n2)cc1 206781304 BUBIGSLCRCLXJA-WIYYLYMNSA-N 447.539 4.037 0 1 IIAF O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)[C@H]1CC[C@H](c2ccccn2)NC1=O 214234216 JPHJSKSNDQJXIN-DNRQZRRGSA-N 438.531 4.079 0 1 IIAF NC(=O)[C@@H]1CC=C(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 220287098 WSEORWFYRLIEJW-QGZVFWFLSA-N 442.498 4.440 0 1 IIAF C[C@@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 255193533 AJHVXDUWQGSHRL-LLYUTZHFSA-N 428.661 4.224 0 1 IIAF COC(=O)Nc1nc2cc([S@@](=O)c3c[nH]c4ccc(Br)cc34)ccc2[nH]1 299826928 OKHBZTZRIABGSU-AREMUKBSSA-N 433.287 4.152 0 1 IIAF COC(=O)c1cc2nc(CS(=O)(=O)C3CCCC3)[nH]c2c(F)c1Nc1ccccc1 586925278 YHRNFHNPQSCYKF-UHFFFAOYSA-N 431.489 4.090 0 1 IIAF COc1cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1OC 586961413 RAKXYBPBOVRWSO-XPGWFJOJSA-N 441.553 4.275 0 1 IIAF CN(C)CCOc1ccc2nc(-c3ccccc3N(C)C(=O)c3ccccc3N)[nH]c2c1 587198690 PYQCEIWBTCGGMX-UHFFFAOYSA-N 429.524 4.029 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cn(-c4ccc(F)cc4)nc1-c1cn(C)nc1C)[C@@H](C2)C3=O 587426562 DQEKOZWRXCWEQQ-AVRWGWEMSA-N 444.466 4.218 0 1 IIAF COc1cc2c3c(c1)O[C@@](CCN1CCOCC1)(c1ccc4ccccc4c1)[C@@H](C2)C3=O 587441471 FUNATJQTCJBJFF-HOFKKMOUSA-N 429.516 4.214 0 1 IIAF COc1ccc([C@]2(CCN(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F 587559345 WLAABYDLSLYUOT-RDGATRHJSA-N 437.467 4.349 0 1 IIAF O=C(O)c1ccc(OC[C@@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587593221 ILETXHWQMISYCD-BWKNWUBXSA-N 432.428 4.280 0 1 IIAF CC(=O)Nc1cccc([C@@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587742265 QQNXHZJUUFVKLR-QYBFUSSGSA-N 446.364 4.400 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587759749 VHIJHIBGEHOUTN-WYRIXSBYSA-N 431.309 4.441 0 1 IIAF CCN1C(=O)[C@H]([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)c2ccccc21 587770041 PBZXSHPTRBHAMS-SAWWVNKFSA-N 445.332 4.203 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(CCc3c(C(F)(F)F)cccc32)N1 962641832 QJWMOSBOLLSDTP-KBXCAEBGSA-N 431.332 4.393 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2nc(-c3ccccc3)[nH]c2Cl)N1 962642792 RENNRXYUIPTTID-SWLSCSKDSA-N 437.805 4.317 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cccc(Br)c1 963153476 VZCXRAIUQBADDB-UONOGXRCSA-N 439.331 4.241 0 1 IIAF CNC(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772615180 ASZFJTQPOKOMHH-KKSFZXQISA-N 429.511 4.269 0 1 IIAF O=C(c1nn(-c2ccccc2)c2c1C[C@H](NCCc1ccc(F)cc1)CC2)N1CCCCC1 1857601712 KKPOWDWZJRSNTP-JOCHJYFZSA-N 446.570 4.327 0 1 IIAF COc1ccc(-c2cc3c(cn2)[nH]c(=NCCc2cc(OC)ccc2OC)n3C)c(C)c1 1857618563 ZOZMGQREVIYNGP-UHFFFAOYSA-N 432.524 4.046 0 1 IIAF O=C1N[C@@H](c2c[nH]nc2-c2ccccc2)Nc2c(Br)cc(Br)cc21 1857746362 IXTLDMMRGXSFGM-INIZCTEOSA-N 448.118 4.456 0 1 IIAF CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3cc4c(c(O)c3c(=O)c21)C[C@H](C(C)(C)O)O4 2356401036 RIFOGIFJTMGAQN-IEBWSBKVSA-N 436.460 4.345 0 1 IIAF C[C@H]1CN[C@@H]2C[C@@H]3[C@@H](C[C@@]4(C)[C@@H]5CC=C6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 2356492006 UOWYKLKSHRRHNB-UOXKCSGCSA-N 428.661 4.368 0 1 IIAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(CS(=O)(=O)C(C)(C)C)nc3[C@@H](C)[C@@H]21 2356667382 WKLRHWIWHMQWGM-VYXLMBTLSA-N 425.616 4.110 0 1 IIAF COc1cccc(C[C@@]2(CO)CCCN(Cc3sc(N4CCCC4)nc3Cl)C2)c1 12589323 MEMVSHFPBHRFTB-QFIPXVFZSA-N 436.021 4.223 0 3 IIAF CCN(CC)C(=O)C[C@@H](c1ccc(OC)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12 13661387 IMCQNTXXBVVXSJ-IBGZPJMESA-N 439.508 4.209 0 3 IIAF O=S(=O)(c1ccc2ccccc2c1)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@@H]2C1 205210479 HGXJKIGQVRDZLE-VQIMIIECSA-N 430.888 4.056 0 3 IIAF CCCCCCC1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4215915 CYPJVMNATYAEJC-BUUDZMLXSA-N 438.568 4.429 0 1 IIAF O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(Cl)c2)cc1 36160135 APXHYSJSTXRVDF-FCHUYYIVSA-N 429.944 4.346 0 1 IIAF CC(=O)N[C@H](c1ccccc1)[C@H]1CCCN(C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 40862678 HRKBVOQGZXOVOY-RPLLCQBOSA-N 447.623 4.497 0 1 IIAF CCCCC(=O)N(CCCN)[C@@H](CC)c1nc2ccsc2c(=O)n1Cc1ccccc1 72118408 NDMQEWRLRDQSCX-FQEVSTJZSA-N 440.613 4.325 0 1 IIAF CCO[C@@H]1OC(C(=O)N2CCCC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO 95784282 VSVZXRDWGUPJOI-DBXWQHBBSA-N 427.463 4.077 0 1 IIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CCO2)C1 96935092 FXIDWCQHUGMYAY-UHFFFAOYSA-N 444.894 4.028 0 1 IIAF CS(=O)(=O)Nc1cccc([C@@]23CCC[C@H](C2)N(CCCC2(O)CCCCC2)CC3)c1 100658897 VWCPRVNVISOSDS-DHIUTWEWSA-N 434.646 4.420 0 1 IIAF CCc1ccc(OCc2cn(-c3cc(=O)oc4ccc(Br)cc34)nn2)cc1 103271622 HFTDMSVBLUXZKJ-UHFFFAOYSA-N 426.270 4.278 0 1 IIAF O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3[C@]12c1ccc(OCC2CC2)cc1 115652316 ZWPMGFAKLKCRSJ-HHHXNRCGSA-N 442.490 4.427 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N3CCOCC3)no2)cc1C#N 198820191 ASLRUXAYTFWQCV-QFIPXVFZSA-N 430.508 4.382 0 1 IIAF O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccccc1-c1ccc(OC(F)(F)F)cc1)C2 208167394 RZPZCCGJVLLCBH-MRXNPFEDSA-N 435.358 4.335 0 1 IIAF Clc1ccc2c(Nc3ccc4oc(=NCCCN5CCOCC5)[nH]c4c3)ccnc2c1 474609006 NMIYTPYBQPEHAY-UHFFFAOYSA-N 437.931 4.329 0 1 IIAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2ccc(Br)c(F)c2[nH]1 587259743 KVXHOPQDRTYARD-AWEZNQCLSA-N 435.297 4.171 0 1 IIAF Nc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1ccccc1C2=O 587573483 CKUBCVSDFPBFEN-WNCULLNHSA-N 435.435 4.424 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3ccc(C(=O)O)cc3)c(=O)c3ccccc23)c(O)c1 587664830 JSXTVPZDCZNLEH-UHFFFAOYSA-N 429.476 4.303 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCCC(=O)CNC(=O)OC(C)(C)C)N1 587744468 BIIRHUSACYTUQO-BLLLJJGKSA-N 443.357 4.428 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587772605 IDLYWNCMEZKDDG-OKIQDDLYSA-N 439.369 4.451 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(CC(=O)c2ccccc2)N1 587826105 GIQAFVDLTHIVAV-ASSNKEHSSA-N 434.305 4.456 0 1 IIAF CN1CCN(c2ccc(-n3c(O)cc(-c4ccc(F)cc4)c3O)cc2Br)CC1 587936707 MIAJAFVPBJBQPA-UHFFFAOYSA-N 446.320 4.209 0 1 IIAF COc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)n1 653725060 XKECADRQWWLRNM-NFBKMPQASA-N 429.524 4.316 0 1 IIAF Cc1oc2c(c1C(=O)O)[C@]1(CC(C)(C)C2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962640036 NIGPOSNQNIYGFZ-FTJBHMTQSA-N 448.519 4.149 0 1 IIAF CC(C)(C)OC(=O)NC[C@H](CC1CC1)[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962965523 LFOLINRKODXGHI-POHZPAGDSA-N 444.906 4.199 0 1 IIAF COc1cccc2c1N(C)C=C[C@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173553 LTDLHOOCUQDMMB-UZLBHIALSA-N 438.833 4.173 0 1 IIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(N1)C(=O)Nc1ccc3ccccc3c12 963180546 NHUWDMHDHMAZMQ-UTKZUKDTSA-N 446.812 4.307 0 1 IIAF CCCCc1nnc(-c2ccc([C@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)cc2)o1 963228950 OZVJZTVRMCUDKS-FYYLOGMGSA-N 428.492 4.316 0 1 IIAF Cc1cc(-c2nc3ccc([C@H]4CN(C)CCO4)cc3n2[C@@H](C)c2ccccc2)cn(C)c1=O 1772614979 JYEVMSAUPGGEIB-UQBPGWFLSA-N 442.563 4.323 0 1 IIAF O=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(C(F)(F)F)cc1 1772640140 YALQZTSLSZMJHO-PWRODBHTSA-N 436.449 4.340 0 1 IIAF COc1cc(C)c(Br)c(O)c1C(=O)c1c(C=O)c(O)cc(O)c1CC=C(C)C 1857545144 GTFDVRWJMLDSCL-UHFFFAOYSA-N 449.297 4.435 0 1 IIAF CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CCC(=O)[C@H](C)C3)c(O)c2[C@]1(O)c1ccccc1 2356410742 QWVOGENNJWSIPL-CESVIRRUSA-N 435.520 4.004 0 1 IIAF CC(=O)Oc1cc2c(c3c1C[C@]1(O3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]31C)COC2=O 2356460930 PJESPSIKOWXXBQ-BJGQENMISA-N 428.525 4.189 0 1 IIAF Cc1noc(C)c1S(=O)(=O)N(CC(=O)NC1CCC(C)CC1)c1ccc(C(C)C)cc1 9723791 SMHUOBQYACHSSV-UHFFFAOYSA-N 447.601 4.305 0 3 IIAF O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(c1ncccn1)C2 4237980 LNEQWVGUQLFTIF-UHFFFAOYSA-N 444.379 4.257 0 1 IIAF CN(C)CCCOc1cc(C(=O)Nc2ccc3ccccc3n2)n(Cc2ccccc2)n1 26029318 YCNQUDMJOTUMGG-UHFFFAOYSA-N 429.524 4.062 0 1 IIAF CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1 29129271 DGRXLTADUFHHBN-UHFFFAOYSA-N 425.598 4.231 0 1 IIAF CCc1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCCC[C@H]1CN(CC)CC 29463671 VZVIXQWQBRJQTH-FQEVSTJZSA-N 449.599 4.071 0 1 IIAF COc1ccc2cc3[n+](cc2c1OC(=O)c1ccccc1)CCc1cc2c(cc1-3)OCO2 58581637 OUUPORLAIMDZBG-UHFFFAOYSA-N 426.448 4.307 0 1 IIAF COc1ccc(-c2noc(-c3ccc(C)cc3)c2S(=O)(=O)CC2=NCCS2)cc1 72114487 AYHBSEHRNLYPAH-UHFFFAOYSA-N 428.535 4.245 0 1 IIAF C[C@H](CN1CCCC1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72182210 GPJLRDHKCWINTI-MLGOLLRUSA-N 435.412 4.380 0 1 IIAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)c1cccnc1Oc1ccccc1 82198984 RWVIXRCRUBZKRM-UNMCSNQZSA-N 439.556 4.190 0 1 IIAF COCCC(=O)C[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4occc34)CC2)CC1 100636980 WYGPCWCLXNZHJQ-OYRHEFFESA-N 427.589 4.450 0 1 IIAF N#Cc1cc(COc2ccc3[nH]c4c(c3c2)CCN[C@H]4CC(=O)O)cc(OC(F)(F)F)c1 114900628 ZWUOIYPLNUGIQK-IBGZPJMESA-N 445.397 4.179 0 1 IIAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2OC(C)C)c1 169707300 SFXOJXVRZYHSMR-FQEVSTJZSA-N 446.551 4.354 0 1 IIAF OCCN1CCN(CC/C=C2\c3ccccc3S[C@@H]3C=CC(C(F)(F)F)=C[C@H]23)CC1 201075230 DTTVNHWDONBIKE-GRBCQFONSA-N 436.543 4.219 0 1 IIAF world COc1cccc(CNC(=O)c2nc(O)c3c(CCCc4ccccc4)cccc3n2)c1 299840344 VCRANPASSVNQBE-UHFFFAOYSA-N 427.504 4.449 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299882276 PKSYAEXNUYCFEE-QRICJDHISA-N 442.943 4.250 0 1 IIAF Cn1cc(-c2ccc(N3CCC(n4ncc5ccc(C(F)(F)F)cc54)CC3)nn2)cn1 473179709 DCYUBWJTTVATCA-UHFFFAOYSA-N 427.434 4.087 0 1 IIAF O=C(O)C1=C[C@@H](c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)N(c2ccccc2)N1 586988925 ZTPQYPMVQCCKME-NRFANRHFSA-N 435.439 4.186 0 1 IIAF COc1c(F)ccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1N 587133314 OAEQKFQULNYLRR-UHFFFAOYSA-N 446.891 4.414 0 1 IIAF CN(C)S(=O)(=O)c1ccc2nc([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1 587151186 QXSRXXJBHOMRDJ-NRFANRHFSA-N 443.475 4.260 0 1 IIAF CCC(=O)Nc1ccccc1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340542 WBIIHLYXKJFBFS-RCZVLFRGSA-N 449.434 4.219 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c1)O2 587391531 NDQIBQPDEBAETO-FQEVSTJZSA-N 426.517 4.052 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc1cccnc1)CC2=O 587470014 KNMKANRITPQHAU-JTSKRJEESA-N 440.540 4.457 0 1 IIAF COc1nc(N2CCCC2)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585274 CZIIAAPBBNKXEH-BWKNWUBXSA-N 432.476 4.273 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(c2ccc(Br)cc2)N1 587686185 ZTBIRZOPMWPEFG-VVVCHXIZSA-N 443.110 4.213 0 1 IIAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587799273 XQBBFJLBXIHKQS-DGIBIBHMSA-N 441.304 4.009 0 1 IIAF COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 653858629 MJIJFTHVGZWODF-MDZDMXLPSA-N 438.568 4.144 0 1 IIAF COc1ccc([C@]2(CCC(=O)O)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c(Cl)c1 962628207 OPFQZPNDTMMPDN-QKFKETGDSA-N 433.932 4.351 0 1 IIAF CC(=O)c1ccc2c(c1)[C@](C)(Cc1ncccc1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637316 ZETGDQCHXACQLA-OFVILXPXSA-N 438.524 4.297 0 1 IIAF Cc1cn(-c2ccc(-c3cn(CC(=O)Nc4cccc(Cl)c4Cl)nn3)cc2)cn1 1772657457 ULUGOYAEEFLQDR-UHFFFAOYSA-N 427.295 4.385 0 1 IIAF COc1ccc(CCn2cnc3sc4c(c3c2=O)CCN(C(=O)OC(C)(C)C)C4)cc1 1857542815 ZPLPMPLPZHYFAM-UHFFFAOYSA-N 441.553 4.003 0 1 IIAF Cn1ccc2cc(-c3cnc4cnc(-c5ccc(C(=O)N6CCOCC6)cc5)cn34)ccc21 1857592090 GEMBPOLVOKIRFR-UHFFFAOYSA-N 437.503 4.027 0 1 IIAF CC(=O)C[C@@H]1CC(=O)CCCC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]32C1=O 2356788490 CDSJMFFFFZJTRR-ZNMHKGCHSA-N 427.585 4.209 0 1 IIAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4053522 UIJUDCIXBVRPOO-SONWIMMPSA-N 430.504 4.027 0 1 IIAF Brc1cnc(Nc2ccc3[nH]cnc3c2)nc1Nc1ccc2c(c1)OCO2 28522833 DNZPZXCXKRNEOX-UHFFFAOYSA-N 425.246 4.331 0 1 IIAF O=C(O)COc1cc(Cl)ccc1C(=O)NCc1nc2cc(C(F)(F)F)ccc2s1 28875653 KAKGITVNDMUJNY-UHFFFAOYSA-N 444.818 4.362 0 1 IIAF CC1CCN(C(=O)c2cccc(CS(=O)(=O)c3c(Cl)cccc3Cl)n2)CC1 29050570 BKVLGIBPKWJIBY-UHFFFAOYSA-N 427.353 4.234 0 1 IIAF CC(C)NC(=N)c1ccc2[nH]c(/C=C/c3nc4cc(C(=N)NC(C)C)ccc4[nH]3)nc2c1 29466494 QHDYUEBLZSTDOP-MDZDMXLPSA-N 428.544 4.256 0 1 IIAF O=C(c1cc2ccccc2o1)N1CCc2cc3nccc(N4CCN5CCC[C@@H]5C4)c3cc21 33965493 QQFUXASKPHTHSX-HXUWFJFHSA-N 438.531 4.468 0 1 IIAF O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2ccc(Cl)cc2)s1 36160179 MEGLXJYQFSBUAK-ZWKOTPCHSA-N 435.973 4.407 0 1 IIAF O=C1CS[C@@H](c2ccc3c(c2)OCO3)N1CCNc1ccnc2cc(Cl)ccc12 72107227 GKCYISSRDURVEW-NRFANRHFSA-N 427.913 4.303 0 1 IIAF COCCNC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccccc1F 82152970 WZGXEMGMYXFLRX-UHFFFAOYSA-N 448.420 4.290 0 1 IIAF COc1ncccc1-c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1 84602030 YHJOSFYDIXJAGR-UHFFFAOYSA-N 446.536 4.251 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(Cl)cc2)C3=O)cc1 95601819 MLZSYJVPLVUFSL-UHFFFAOYSA-N 440.908 4.245 0 1 IIAF O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1 114196153 JOVKNGHOJJZEJZ-UAPYVXQJSA-N 437.521 4.403 0 1 IIAF C[C@@H]1[C@@H](N)CCCN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12 142918256 UOMPPOVQMYNXST-KDOFPFPSSA-N 435.482 4.129 0 1 IIAF COc1ccccc1CCN(C(=O)c1ccc(CN2C[C@@H]3CCC[C@H]2C3)cc1)[C@@H]1CCNC1 169355656 QAPWXKPJZPOITM-ZSQFBXSQSA-N 447.623 4.116 0 1 IIAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(=O)[nH]c3)cc2)C2CC2)CC1 223644399 MWTLVYCVAPJQLC-UHFFFAOYSA-N 437.540 4.046 0 1 IIAF N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3ccn[nH]3)csc12)Cc1ccccc1 223682943 PJHIJSDFDBVWCD-KRWDZBQOSA-N 427.537 4.125 0 1 IIAF COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCCC3)c2cc1OC 299835829 XYRCMQORSYCAND-UHFFFAOYSA-N 427.593 4.315 0 1 IIAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccccc1Cl)OCC3(C)C 473085197 VRPUKSALWHDILA-QFIPXVFZSA-N 449.938 4.214 0 1 IIAF O=C1C[C@H](Cc2nc3cc(Br)cnc3[nH]2)c2c(Br)cccc2O1 587004311 SSQXOIMNNWXLFZ-QMMMGPOBSA-N 437.091 4.118 0 1 IIAF CS(=O)(=O)c1ccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1 587139028 ZXGGKDKXAAGVGA-UHFFFAOYSA-N 428.416 4.277 0 1 IIAF CCOC(=O)C(=O)C[C@]1(C2CCCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594337 GPTXNDVQIFJRFV-PXDATVDWSA-N 438.476 4.195 0 1 IIAF COc1cc(Br)cnc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587679574 FTFGIFOPESSDSJ-VPTHRUTESA-N 430.115 4.378 0 1 IIAF CCOC(=O)C1CCN(C(C)(C)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587769738 PNKSFRBPHFRMKG-ORAYPTAESA-N 441.385 4.217 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C1=NN/C(=C\c2ccccc2)C(=O)N1 587859303 HXRKQZQWKAZXLT-ZDLGFXPLSA-N 442.306 4.135 0 1 IIAF CN1CCN(c2ccc(NC(=O)c3c(Nc4ccccc4Cl)ccnc3O)cc2)CC1 653718784 FPVOGFVOUBMABC-UHFFFAOYSA-N 437.931 4.188 0 1 IIAF COc1ccc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962657312 BEMUGCJBKNTESX-KNQAVFIVSA-N 441.325 4.194 0 1 IIAF COc1ccc([C@]2(CC3OCCO3)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962708712 KSRLDJMCOZPNJE-MHECFPHRSA-N 429.557 4.205 0 1 IIAF C[C@H](CCCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O 2356344806 FHMZFRKIYGFIOX-NEZQKAMOSA-N 446.625 4.155 0 1 IIAF C[C@@]12C(=O)N(c3cccc(C(=O)NC4CCCC4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 2110669 IQFOYFHVNBPZNH-AREMUKBSSA-N 442.519 4.080 0 1 IIAF biogenic O=C(O)c1ccccc1Cn1nnc(-c2cccc(OCc3nc4ccccc4s3)c2)n1 13452825 SNGHLRGZVAQIAG-UHFFFAOYSA-N 443.488 4.275 0 1 IIAF O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)NC12CC3CC(CC(C3)C1)C2 13802825 XJQLADRNETYCAD-UHFFFAOYSA-N 431.024 4.120 0 1 IIAF COc1ccc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccccc3CN(C)C)c2=O)cc1 25408140 AXUATQXFNCVULX-GGAORHGYSA-N 443.591 4.205 0 1 IIAF biogenic CCCC[C@@H](Oc1ccccc1)[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 26985378 MOCXCBDWCDVKND-UQAXJSMWSA-N 446.584 4.100 0 1 IIAF COc1ccc([C@@H]2Sc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27745499 NFZYSDWLIOQBHJ-SFTDATJTSA-N 448.972 4.022 0 1 IIAF Cc1ccccc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C)C1 29127683 ZSXZJDQSKIQKLR-XMMPIXPASA-N 437.540 4.360 0 1 IIAF Nn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(F)c(Cl)cc1Cl 40392337 WEGMWKFRUATNOG-UHFFFAOYSA-N 446.722 4.489 0 1 IIAF C[C@H](N)CNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1 40880746 AGXSWWXHZRAXTP-AWEZNQCLSA-N 442.445 4.045 0 1 IIAF CC(C)Cc1nc2c(NCc3ccc(Cl)cc3)ncnc2n1CCCN1CCCC1=O 82185112 NEAMWBHNFKEVIS-UHFFFAOYSA-N 440.979 4.303 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@H](CO)N3)c1 95878630 SNXJRGXCCHJEEZ-IEZKXTBUSA-N 432.495 4.491 0 1 IIAF O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 95920848 ZNLWDFKEMBITLP-UHFFFAOYSA-N 437.459 4.211 0 1 IIAF in-vitro CCOCCc1ccc(OCCN(C(=O)CC)C(=O)c2cc(C(C)(C)C)nn2C)c(C)c1 103294521 GGQKOUJQZWTLSE-UHFFFAOYSA-N 443.588 4.063 0 1 IIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)NCc1ccccc1)CC2 144031861 VBHIVNHSMZKEFT-UHFFFAOYSA-N 448.494 4.396 0 1 IIAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(C#N)cn12 206112393 ZFFHSMSEOODFLB-UHFFFAOYSA-N 434.406 4.329 0 1 IIAF COc1ccc(Cc2c3[n+](cc4c5c(ccc24)OCO5)CCc2cc4c(cc2-3)OCO4)cc1 299824915 ISSKDLQERDCLSK-UHFFFAOYSA-N 440.475 4.407 0 1 IIAF O=C(CCSc1nc(O)c2ccccc2n1)N[C@H]1CC[C@H](Oc2ccc(F)cc2)CC1 299847286 MAJDINHMZAHJEQ-SAABIXHNSA-N 441.528 4.463 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(Br)ncc3[nH]2)cc1 586948155 FKKHDDJQSGUXLI-UHFFFAOYSA-N 443.326 4.497 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3sc(Br)nc3C)nc2c1 587011832 RYAOBABAJBHURQ-UHFFFAOYSA-N 431.109 4.306 0 1 IIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cccc(Br)c2[nH]1 587183852 JQMGHCHMXQDVCV-LBPRGKRZSA-N 442.098 4.173 0 1 IIAF C[C@@H](Oc1ccccc1)C(=O)NCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587225107 NLIHWJOBJGVOQK-SNVBAGLBSA-N 442.235 4.428 0 1 IIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)NC(=O)CC4)[C@@H]2CCCO[C@H]2C1(C)C 587240353 TWCJBZDAAVONFW-PMCQGFSISA-N 440.544 4.003 0 1 IIAF COc1cc2c3c(c1)O[C@@H](C1=C(N4CCOCC4)/C(=C/c4ccccc4)CC1)[C@@H](C2)C3=O 587445891 YSCOVJAABFUQBS-NCSVVMGFSA-N 429.516 4.275 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H]([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587584413 XSXDDTCQRXYQLA-BQMFCVJUSA-N 425.481 4.370 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc2cc3c(cc2nc1O)OCO3 587585872 HWKNKCNVQAWSSM-REWPJTCUSA-N 429.384 4.078 0 1 IIAF O=Cc1cccc([C@@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587608752 LVTVBMRETRIDNU-JYFHCDHNSA-N 430.456 4.488 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2nccn2C)(C(Cl)(Cl)Cl)N1 587678963 DMYRXUAEBLJAPS-RTHLEPHNSA-N 441.559 4.470 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccnc(-c3cc(C=O)ccn3)c2)N1 587770909 KNSXTDJPCFPKPP-QKVFXAPYSA-N 426.289 4.481 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OCC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587802600 SMGDBZMYXNSXKL-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF COc1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)c2ccc(O)c(C(=O)O)c2)c(OC)c1 653726347 APLINOMVPITYID-QPPBQGQZSA-N 447.443 4.082 0 1 IIAF Cn1c(Cl)c2c(c1C(=O)NCc1ccncc1OCC(F)(F)F)CCC(C)(C)C2 1857762724 FADOETCGECQIPP-UHFFFAOYSA-N 429.870 4.460 0 1 IIAF CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@H](O)CC3=C[C@@H](O)[C@]12O 2356616243 SYIBODKBOJFRIS-UKUFZODESA-N 446.672 4.469 0 1 IIAF C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCc5ccccc5C4)c23)C1 25462818 JIKBHWASDAAJSZ-QGZVFWFLSA-N 434.609 4.211 0 3 IIAF CCCCn1nnnc1[C@H](c1ccccc1)N1CCN(c2c(Cl)cncc2Cl)CC1 95570786 GDWCVUVSXFDIMP-IBGZPJMESA-N 446.386 4.087 0 3 IIAF CNC(=S)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 776119 UWHMZGZLEUKOLB-HXUWFJFHSA-N 441.597 4.006 0 1 IIAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(F)(F)F)C(=O)[C@@]31C 2111679 YKWVHFVGSQCOCI-OAQYLSRUSA-N 429.398 4.435 0 1 IIAF biogenic COc1ccc(Cn2ccc3nc(C)c(C(=O)Nc4ccc(F)c(F)c4)cc3c2=O)cc1 21916840 JAHZFWUOIYFACI-UHFFFAOYSA-N 435.430 4.292 0 1 IIAF COC(=O)c1ccc(CN2N=C(c3ccc(OC)c(OC)c3)[C@@H]3CCCC[C@@H]3C2=O)cc1 26574433 KPHBKZYONHHTQY-UXHICEINSA-N 436.508 4.043 0 1 IIAF Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]314 36286751 HELJBCMRZADMRA-GBQNYCKYSA-N 440.543 4.086 0 1 IIAF COc1ccccc1OC[C@H]1CN(CCOc2cccc3[nH]c4ccccc4c23)C(=O)CO1 96939472 CYYZQSBAZVGFSV-GOSISDBHSA-N 446.503 4.015 0 1 IIAF O=C(NC1CCOCC1)c1ccc(OCc2c(-c3ccccc3)noc2C(F)(F)F)nc1 140705819 XHYTYVVTYDJDCK-UHFFFAOYSA-N 447.413 4.243 0 1 IIAF C[C@@H](CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)C(=O)O 143340161 ASAOUGRGQBXCOT-WHEQGISXSA-N 446.425 4.355 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cc(F)cc(F)c2)c2cc[nH]c2c1=O 146332141 NYZHZGSMYHIIJD-UHFFFAOYSA-N 430.432 4.008 0 1 IIAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4ccon4)cc3)C2)ccn1 169709446 XQLGZFNTNVEZOJ-LAUBAEHRSA-N 436.512 4.006 0 1 IIAF CCCCCC(=O)[C@H]1C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195115833 XUZNUPFOSOGPKT-OTBXFBBZSA-N 437.580 4.089 0 1 IIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(C)ccc3C)cc2[nH]1 224073044 KECQDJILJZAFFD-VWLOTQADSA-N 442.475 4.212 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@@H]1CCCO1 261101090 GHYRDLJRGXMERZ-OWHZGTRUSA-N 426.601 4.045 0 1 IIAF C[C@@H]1CN[C@@H]2C[C@@H]3[C@@H](C[C@]4(C)[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 263637434 MRVDRIWLSFSBPX-YFKMFOKNSA-N 430.677 4.448 0 1 IIAF CN1CCC(NC(=O)c2ccc(Nc3ncc(Cl)c(NC4CCCC4)n3)cc2)CC1 299855897 BVVTYCDQEGYSII-UHFFFAOYSA-N 428.968 4.052 0 1 IIAF Clc1c(-c2nc3cc(I)cnc3[nH]2)ccnc1Br 587005881 XUSGIZUSSOFBLJ-UHFFFAOYSA-N 435.450 4.040 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581015 UOWMHVDCTIQXGF-UQBPGWFLSA-N 447.443 4.139 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3c(s2)SCC(=O)N3)N1 587857570 LBWMQKNFRMLQPD-WNWIJWBNSA-N 427.364 4.492 0 1 IIAF CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1 653704619 QNIJVFKLDZZLON-UHFFFAOYSA-N 438.505 4.341 0 1 IIAF NC[C@]1(c2ccc(-c3ccccc3)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962995759 OSGWPJQREFQTIN-AUSIDOKSSA-N 428.866 4.086 0 1 IIAF COc1cccc(OC)c1OCCNC[C@H]1OCCOC1(c1ccccc1)c1ccccc1 1857583746 CXYPQOXXOHFDSI-RUZDIDTESA-N 449.547 4.031 0 1 IIAF CCC(=O)N1CC[C@@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1 1857600497 DOWBTQHWXGZIER-OAHLLOKOSA-N 435.553 4.396 0 1 IIAF O=C(N[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1)C1CCCCC1 1911580580 WEQMAQBRMFMSQE-QAQDUYKDSA-N 436.947 4.320 0 1 IIAF N=c1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(Cl)c3)CC2)[nH][nH]1 1911585848 VFNPFRJQILTIIZ-UHFFFAOYSA-N 445.398 4.238 0 1 IIAF CC1=C[C@H](CNC(=O)c2cncnc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 2356317057 LYOLQNWQCHSKOK-ZDXQCDESSA-N 434.584 4.110 0 1 IIAF CCC[C@@H]1c2cc[nH]c2C=C[C@@H]1C(=O)[C@H](CCO)C(=O)CCc1ccc(O)c(OC)c1 2356604049 OPTGXENXWWEHSN-YZGWKJHDSA-N 425.525 4.025 0 1 IIAF C[C@]1(O)CCN(C(=O)c2ccccc2)[C@@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356752273 HPKQCXGMDXOXNS-IMSXRSKXSA-N 438.524 4.024 0 1 IIAF C[C@H](NC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1)c1ccc(F)cc1 768546 PNQFGZVFBLXLRQ-MTNREXPMSA-N 436.483 4.096 0 1 IIAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)N(CC)Cc4ccccc4)c32)cc1 8604392 XDBRVUZDFFEXJN-UHFFFAOYSA-N 442.563 4.415 0 1 IIAF COc1c(O)cc(O)c(C(=O)c2c(O)cc(O)c(CC=C(C)C)c2O)c1CC=C(C)C 13539013 ZRQRQNWUUGSFQH-UHFFFAOYSA-N 428.481 4.472 0 1 IIAF CC1(C)SC(C)(C)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O 13759386 LOXKOPAIKBYSPS-UHFFFAOYSA-N 432.659 4.289 0 1 IIAF Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccccc3)CC(=O)N12 15956196 MQJHADRBSZGPLJ-SQHAQQRYSA-N 435.527 4.361 0 1 IIAF biogenic CC(=O)C[C@@H]1OC(=O)C2=C1[C@H](/C=C/OC(=O)C=C(C)C)[C@@]1(C)CC[C@@H](C(C)(C)O)[C@@H]2C1 38309391 MVUDXFSQXGOIMY-DKCIPKEGSA-N 430.541 4.034 0 1 IIAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1 40394584 CHKGICCHQYDKNR-UHFFFAOYSA-N 433.581 4.225 0 1 IIAF Cc1ccnc(N2C(=O)CS[C@@H]2c2c(Br)cccc2Br)n1 40408222 VRVQQAXQCQKWNH-CYBMUJFWSA-N 429.137 4.089 0 1 IIAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 58614492 NYZTYOCWQZDJNH-HXENYBPASA-N 443.587 4.469 0 1 IIAF CCC(CC)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@@H](CC)N2 82207988 LRSZIWTZLNGTGG-OAHLLOKOSA-N 439.387 4.417 0 1 IIAF O=C1NC(=O)/C(=C/c2ccc(OCCSc3nnc(-c4ccccc4)o3)cc2)S1 84713551 OBBNZKMOOFZCOW-VBKFSLOCSA-N 425.491 4.232 0 1 IIAF COc1cc([C@H]2Oc3c(c4c(c5c3CCCO5)-c3ccc(O)cc3CC4)C[C@H]2O)ccc1O 85568219 ZIYUVVVNOTYOQG-RCZVLFRGSA-N 446.499 4.234 0 1 IIAF biogenic,in-vitro COc1cccc(OC)c1C(=O)N1C[C@@H]2CN(c3nc4ccc(Cl)cc4s3)C[C@H]2C1 116825367 KQRJYENNYTUWHU-ZIAGYGMSSA-N 443.956 4.175 0 1 IIAF C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118936786 XJZGNVBLVFOSKJ-IWCWRMJQSA-N 436.677 4.383 0 1 IIAF endogenous,in-man COc1ccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC(N)=O)c2)c(OC)c1 167094573 DTRJSWFYQCDQHO-UHFFFAOYSA-N 447.470 4.307 0 1 IIAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(c2nnc(-c3ccncc3)o2)C1=O 169311894 NOFFWHGVONJNRL-CRICUBBOSA-N 440.459 4.310 0 1 IIAF COc1ccc([C@H]2N[C@@H](c3ccc(OC)c(OC)c3)[C@@H]3CC(C)C[C@@H]2C3=O)cc1OC 195521623 HDVULXKSKURAJH-KJMRRIRBSA-N 425.525 4.338 0 1 IIAF COc1cc([Si](C)(C)c2cc(OC)c(OC)c(OC)c2)ccc1OCc1ccccc1 210382602 WRFUNQICLGSVIS-UHFFFAOYSA-N 438.596 4.123 0 1 IIAF C[C@]12CC[C@@H](OS(=O)(=O)O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(c3ccc[n+]([O-])c3)=CC[C@H]12 261494553 AEEMBGRHVQPUBV-MBRXSVICSA-N 445.581 4.464 0 1 IIAF world COc1ccc(-c2cc(NC(=O)N[C@H](C(=O)O)c3ccccc3)c(C(=O)O)s2)cc1 299856954 DIHYDTIAJMYYDM-KRWDZBQOSA-N 426.450 4.069 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(N3CCN(Cc4ccccc4)CC3)s1)O2 587411688 FRPSNGORFKMRDZ-OAQYLSRUSA-N 434.565 4.062 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OCC(=O)N(CC)CC)cc1)CC2=O 587467539 FAVRUSXWOFYMCW-VWLOTQADSA-N 425.525 4.473 0 1 IIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587714159 VGNIKYUBXBDEJL-ANRSDYALSA-N 436.247 4.195 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587746199 YVUFCGPXVXDUKP-ADLMAVQZSA-N 436.325 4.376 0 1 IIAF COc1cc(C)cc2c1OCCC[C@@]21N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714761 VOONDDZHSCEKFX-UTKZUKDTSA-N 439.405 4.177 0 1 IIAF COc1cccc2cc3c(nc12)[C@]1(NCC3)C(=O)Nc2cc(Br)c(Cl)cc21 963045530 GTNDIGINLCLTNT-FQEVSTJZSA-N 444.716 4.001 0 1 IIAF CCOC(=O)CC[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199966 WSUOIRIQOUKILD-SWLSCSKDSA-N 447.759 4.059 0 1 IIAF O=C(/C=C/c1cnccc1-c1ccc2nc[nH]c2c1)Nc1ccc(CN2CCOCC2)cc1 1772579218 GHUGJYUFZCOUPW-XBXARRHUSA-N 439.519 4.109 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 1857561403 OYMAWUICDLHQMR-QTEQDKRBSA-N 440.436 4.304 0 1 IIAF Cc1ccc(N2N=C(c3ccccc3)C[C@@H]2Cn2cnc3c(N4CCCC4)ncnc32)cc1 1857651439 HZEXTRXQJTUGHI-JOCHJYFZSA-N 437.551 4.418 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC4CCN(C)CC4)C=C3C)[nH]c2n1 2356605317 BDASBFXOOQKJLD-IRFCIJBXSA-N 425.621 4.047 0 1 IIAF CC(C)=CC[C@@]12Oc3cc(O)ccc3[C@@]1(O)Oc1cc3c(c(O)c1C2=O)C=CC(C)(C)O3 13108868 GPSKVSZZHKDRDQ-LOSJGSFVSA-N 436.460 4.190 0 3 IIAF biogenic COc1cc(-n2c(C)nc3cc(C(=O)N4C[C@@H](C)C[C@@H](C)C4)ccc32)cc(OC)c1OC 201460979 QJFVMSLGWGFUFI-IYBDPMFKSA-N 437.540 4.478 0 3 IIAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1 776974 YGZAUGXSUGGSKA-OALUTQOASA-N 440.471 4.198 0 1 IIAF CCCCCCN(CCO)c1ccc2[nH]c(=O)c(CSCc3ccccc3)nc2n1 2499607 VBTADYQAUGEIKL-UHFFFAOYSA-N 426.586 4.131 0 1 IIAF Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1 4166870 KYFVLVBNPSBBRN-KBMIEXCESA-N 440.540 4.454 0 1 IIAF COc1ccc(/C=C\C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1 27435361 LGWFQYZLMHYDSC-MHQIEWCTSA-N 442.552 4.328 0 1 IIAF CCNCc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1 45257933 WHRRGNWPBXIQLV-UHFFFAOYSA-N 440.521 4.016 0 1 IIAF Cc1cc(N(CC(=O)NC2CCCCC2)CC(=O)NC2CCCCC2)c2ccccc2n1 45340015 LIYSWEYDIAOLCO-UHFFFAOYSA-N 436.600 4.247 0 1 IIAF Oc1ccc(CN(CCN2CCCC2)Cc2ccc(O)c3ncccc23)c2cccnc12 49088949 VHNLDCHQRMRUFO-UHFFFAOYSA-N 428.536 4.292 0 1 IIAF O=C(c1ccccc1)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72100961 LPCGMVDPVPGAKZ-JOCHJYFZSA-N 440.469 4.479 0 1 IIAF O=C(c1ccccc1)c1ccc(Oc2cc(N3CCN(c4ccccn4)CC3)ncn2)cc1 82067369 QTKIHBNGJOYBHM-UHFFFAOYSA-N 437.503 4.222 0 1 IIAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccc(F)cc3)oc12 100270110 KDGBOKJIJDGQGA-LEWJYISDSA-N 447.418 4.325 0 1 IIAF CCOC(=O)/N=c1/c2c(ncn1NC(=O)OCC)NC1=C(CCCC1)[C@H]2c1ccccc1 103157178 VUPJWEWFAJKFMR-ZMRQUTOFSA-N 437.500 4.026 0 1 IIAF O=C(Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1)N1Cc2ccccc2C1 166895306 ZHSDKXOLIROYPY-UHFFFAOYSA-N 444.510 4.336 0 1 IIAF COCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc2c(c1)cc(C)n2C 169695909 RVTIOLYHVOWRLI-PKTZIBPZSA-N 432.520 4.131 0 1 IIAF COc1ccc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1OC 203008262 GOLIOCKSAHSVCX-UHFFFAOYSA-N 445.321 4.213 0 1 IIAF O=C(N[C@@H]1CCC[C@@H](Cn2cccn2)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 203702403 BLBWBWJABRFCML-YLJYHZDGSA-N 439.523 4.063 0 1 IIAF O=C(O)COc1ccc(F)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1ccccc1 206851417 KMZOFKCSTJVIAG-HXUWFJFHSA-N 442.468 4.030 0 1 IIAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)C(C)(C)C3)cc12 226093323 WRIOPYVLALWCGU-UHFFFAOYSA-N 429.517 4.205 0 1 IIAF C[C@@H]([C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](N(C)C)[C@]4(C)CO)N(C)C 238775729 QOBZCZYZWSKHNJ-BAFQVELBSA-N 444.704 4.335 0 1 IIAF Oc1nc2sc(Br)cc2c(N[C@@H]2CCCNC2)c1-c1nc2ccccc2[nH]1 299830115 MQFYZWYYZGTHAN-SNVBAGLBSA-N 444.358 4.472 0 1 IIAF CCCOc1cc2nc(Cc3cccc(S(=O)(=O)CC)c3)[nH]c2cc1Br 586921884 HELSEETTYQBIJQ-UHFFFAOYSA-N 437.359 4.499 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Br)c(O)c2[nH]1 587114231 XQLWSAVFHGCJAZ-QGZVFWFLSA-N 442.235 4.449 0 1 IIAF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1O[C@@H](C(=O)O)c1ccccc1 587400814 PASXILOIUKUESP-FYYLOGMGSA-N 433.460 4.497 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(C)nn4c1nc(N1CCCC1)c1ccccc14)[C@@H](C2)C3=O 587435650 HYGJZPPSDUIPSA-UUOWRZLLSA-N 440.503 4.288 0 1 IIAF O=C1C[C@@]2(CCS(=O)(=O)c3ccc(Br)cc32)Oc2c1ccc1c2CCCC1 587533370 VSBCPHXBSCVIDO-OAQYLSRUSA-N 447.350 4.366 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OC(F)(F)C(=O)O)c1 587556946 PNBJZXDRKOKPJS-YLJYHZDGSA-N 428.343 4.151 0 1 IIAF Cn1cc(C(=O)Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)cn1 587582586 QATKHOMJDKVDHY-XUZZJYLKSA-N 442.427 4.048 0 1 IIAF O=C1C[C@@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CN1c1ccc(F)cc1 587658952 VWOWGAVXBCQDSJ-MRXNPFEDSA-N 445.425 4.035 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2sc(N3CCOCC3)nc2Cl)N1 587854283 SMRBWMLBLYRTLX-YMTOWFKASA-N 446.773 4.158 0 1 IIAF COc1ccc2c(c1)[C@@]1(c3ccccc3C(=O)c3ccc(CC(=O)O)cc31)N(C(C)C)CC2 962093839 UEICRKOALLCHJG-MUUNZHRXSA-N 441.527 4.425 0 1 IIAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc(OC)c1OC 963195271 LCOFOWCZPOBOJN-YOEHRIQHSA-N 445.821 4.073 0 1 IIAF CN(C)CCCNC(=O)c1ccc(-c2cn3c(-c4ccc(Cl)cc4)cnc3cn2)cc1 1857600100 JYXRLUOGMSPXBL-UHFFFAOYSA-N 433.943 4.398 0 1 IIAF CCOC(=O)[C@]1(O)C(=O)c2c(cc(C)c(Br)c2O)[C@@H]2[C@H](C(C)C)CC[C@@]21C 2356400922 NPRIGBNLHQGNEN-KDKVXOAVSA-N 439.346 4.110 0 1 IIAF O=C(O)C[C@@H]1CCN(C(=O)c2ccc(Cl)cc2)C[C@H]1Cc1nc2ccc(F)cc2[nH]1 2356778298 QYOAXCYBXNUYGJ-LSDHHAIUSA-N 429.879 4.151 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(N=C3C2=C(C)NN3c2ccccc2)C(=O)Nc2ccccc21 104034301 VGERMSCBAFMRFQ-AREMUKBSSA-N 438.487 4.067 0 3 IIAF COc1ccccc1CNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12 4239386 AYQPDDHPUFPFIA-UHFFFAOYSA-N 434.521 4.289 0 1 IIAF O=C(c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn12)N1CCC2(CC1)OCCO2 9406560 HAAFXEPTPYNRLQ-UHFFFAOYSA-N 437.496 4.334 0 1 IIAF COc1c(OC)c2c(c(OC)c1-c1c[nH]c3ccccc13)O[C@@H]1Nc3ccccc3[C@]21O 13462682 DKIGWCWTSWEVBG-DQEYMECFSA-N 430.460 4.241 0 1 IIAF biogenic CCc1c(CC(=O)O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12 14954094 NFCDGHRKDYRHJM-UHFFFAOYSA-N 426.480 4.060 0 1 IIAF C[C@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@H]12 17988110 JBCBMBMCISTXFL-FASAQXTFSA-N 439.309 4.403 0 1 IIAF Cn1c(=O)c(-c2c(Cl)ccc(C(N)=O)c2Cl)cc2cnc(Nc3ccccc3)nc21 28336507 XGRHXVNSGOZGLK-UHFFFAOYSA-N 440.290 4.145 0 1 IIAF CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12 28526036 MURSURAGJUIOCO-INIZCTEOSA-N 433.371 4.278 0 1 IIAF COc1ccc(CCCN2C=CC=C3C2=Nc2cc(Cl)ccc2S(=O)(=O)N3C)cc1 28637912 IPYGQPBOMHLZMH-UHFFFAOYSA-N 443.956 4.359 0 1 IIAF O=C(O)c1c(Cc2cccnc2)c(=O)c2ccccc2n1Cc1cc2c(cc1Cl)OCO2 29311187 BNLKOEWJHCABDB-UHFFFAOYSA-N 448.862 4.116 0 1 IIAF CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(OC(F)(F)F)cc2)c1)C(=O)O 71334335 BCZXWVFNOOINGV-CQSZACIVSA-N 425.403 4.177 0 1 IIAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCc3ccc(C)cc3)ncnc21 82179334 ZEYCFVNJTOLYSW-IBGZPJMESA-N 442.567 4.229 0 1 IIAF C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O 95558287 USAOJXKZYFGDCJ-UIOOFZCWSA-N 449.501 4.353 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@@H](c3ccc(OC)cc3)C2)cc1 95562427 JIFIIKYNMGUANN-RDGATRHJSA-N 444.487 4.222 0 1 IIAF OC[C@@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(Cc3cccnc3)CCCCN12 95874896 FNQVOPRGVFUXJB-PFBJBMPXSA-N 431.555 4.312 0 1 IIAF COc1cccc(-n2c(O)c(CC(=O)Nc3ccc(F)cc3)n(C3CCCCC3)c2=O)c1 169687152 VHKYBCWVFKXXDS-UHFFFAOYSA-N 439.487 4.179 0 1 IIAF COc1cc(O)c2c(c1)C=CCC(=O)OCCCCCCOC(=O)CCC[C@H](C)OC2=O 253798508 WJVFDVOEFGZFED-KRWDZBQOSA-N 448.512 4.180 0 1 IIAF O=C1N(C2CC2)CCN1[C@H]1CC[C@@H](C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)CC1 261143334 NKKMISNLVZOACD-GSXCWMCISA-N 440.494 4.424 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccc(C(C)=O)s1 261143963 NOHCLIOEPIYRMF-KRWDZBQOSA-N 438.505 4.276 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(N(C)C)cc1 299884009 SJGURFLMACIANC-SXCWCXJFSA-N 440.540 4.158 0 1 IIAF Cc1ccc(C(=O)Nc2sc(Nc3ccc4cc(CO)ccc4c3)nc2C(N)=O)s1 473165210 RWXLOISVSDLDRO-UHFFFAOYSA-N 438.534 4.253 0 1 IIAF FC(F)(F)c1ncc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)nc-2[nH]1 586999725 AWQQOJQCTHUCAG-OWOJBTEDSA-N 427.180 4.027 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H](c2nc3ccc(I)cc3[nH]2)C(F)(F)C1 587132861 WFBLSTQTNOZVGW-SNVBAGLBSA-N 449.239 4.137 0 1 IIAF Ic1cccc(/C=C\c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587183505 DBMLLWAWAPDZFR-ALCCZGGFSA-N 445.304 4.170 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(N)nc4ccccc34)[nH]c2c1 587253165 BNJQRWIXWMZBTO-UHFFFAOYSA-N 445.504 4.170 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc(S(=O)(=O)NC)cc3)o1)CC2=O 587485865 JSGNAZVZRZLIAM-QFIPXVFZSA-N 441.505 4.219 0 1 IIAF CC(=O)Nc1ccc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587576054 DZQVRWFNFZDFLV-DHLKQENFSA-N 447.443 4.073 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(Br)cc12 587688233 XGWXQUPSRRMFIC-QPFGOUBPSA-N 440.110 4.081 0 1 IIAF C=CN1CC[C@H]([C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587772185 YCOCAMSJJBYHPF-JKXTWKSPSA-N 429.333 4.358 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(C)(=O)=O)cc2Cl)N1 587850672 RKLIGWLGGBDAHM-XYZCENFISA-N 432.742 4.269 0 1 IIAF O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2cc3c[nH]cnc-3n2)cc1 653762264 UJTYOMBCTFBFIQ-UHFFFAOYSA-N 437.459 4.230 0 1 IIAF COc1cc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)ccc1OCC(C)C 962964545 YBEAPBCWNRLXAG-FOIQADDNSA-N 425.859 4.350 0 1 IIAF CC(C)[C@H](NC(=O)[C@@H]1[C@H](c2ccccc2)[N@@]1Cc1ccccc1)C(=O)OCc1ccccc1 1857576247 RPOWSWXHRMOKOW-VWDBNSKXSA-N 442.559 4.496 0 1 IIAF COc1cccc(-c2nc3ccc(C4CC4)cn3c2CN2CCN(C(=O)C3CCC3)CC2)c1 1857771836 FFDHFWGXALLJSZ-UHFFFAOYSA-N 444.579 4.332 0 1 IIAF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@H]1[C@@]2(C)COC(=O)c1ccccc1 2356557953 HQFCVAAMYQGEMK-DRQOZCJDSA-N 436.504 4.437 0 1 IIAF COC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@@H]1[C@H](C)C(=O)c1ccc(C)cc1 4112830 SCDMCGDOGLXNHN-IGNZVWTISA-N 431.282 4.068 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4310570 CRHSTTRDSOBJSW-MBWHEUGSSA-N 432.561 4.137 0 1 IIAF COc1ccc(Cc2cccc3c2C[C@@H](C(=O)O)N(C(=O)N(C)c2ccccc2)C3)cc1 13731581 PISLUHJLLQDJGY-DEOSSOPVSA-N 430.504 4.354 0 1 IIAF Cc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 38147527 TZARPZJTYSMAPS-CLCZQPDDSA-N 436.571 4.260 0 1 IIAF Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CCN(Cc3cccc4cc[nH]c34)C2)no1 45301230 YCMRXZHEXJUPNL-JOCHJYFZSA-N 441.535 4.354 0 1 IIAF C[C@H]1CN(C(=O)c2ccc(-c3ccncc3F)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1 49114702 GWRLVYZGGWGQPU-KRWDZBQOSA-N 442.494 4.356 0 1 IIAF C[C@]1([C@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(F)c(Cl)c2)C1=O 72177668 TXXCSMRCEMUUOZ-RHSMWYFYSA-N 444.709 4.382 0 1 IIAF Nc1ccccc1NC(=O)c1ccc(NCC(=O)Nc2ccc(Br)cc2)cc1 84704670 QXPHNXUZRCDVFH-UHFFFAOYSA-N 439.313 4.334 0 1 IIAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1O)OCO3)[C@H](OC(C)=O)[C@H](C)[C@@H](C)C2 85954160 SDLRHFQILAEGGK-QLMNROTDSA-N 444.480 4.246 0 1 IIAF biogenic Cc1ccc2c(C(=O)N[C@@H]3N=C(c4ccccc4F)c4ccccc4NC3=O)c[nH]c2c1 89455160 AOJWMZTZYVWUKG-QHCPKHFHSA-N 426.451 4.161 0 1 IIAF CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2cc(Cl)ccn2)nc2[nH]c(=O)sc12 95605497 UDGYWARCEKJDIJ-CMPLNLGQSA-N 439.994 4.100 0 1 IIAF O=C(Cc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95873893 AREGPFIQHJFWAX-LSMIHOHGSA-N 440.587 4.347 0 1 IIAF C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)C1 103584396 KZHBSVRHAUCFKI-QZTJIDSGSA-N 437.613 4.300 0 1 IIAF CCCCc1nnc([C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C 202521278 POIGRRKQECEWDO-LJQANCHMSA-N 432.977 4.073 0 1 IIAF N#Cc1ccccc1CN1CCC(CCN2C(=O)c3cc4c(cc3C23CC3)OCO4)CC1 206562664 RXLSZINXZWOIJG-UHFFFAOYSA-N 429.520 4.034 0 1 IIAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c2c1 587067509 DPTOJDXYMKHFFM-UHFFFAOYSA-N 441.940 4.293 0 1 IIAF Ic1cnc2[nH]c(-c3cccnc3NCc3ccccc3)nc2c1 587230692 XRYCFZKJWJRZTM-UHFFFAOYSA-N 427.249 4.237 0 1 IIAF CNC(=O)c1cccc(-c2cccc(Cc3nc4c(F)cnc(Br)c4[nH]3)c2)c1 587232147 LKBWVXPRWFPMHU-UHFFFAOYSA-N 439.288 4.477 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(Cl)cc(Br)c1OCC(=O)O)O2 587378992 YNWQELMNSSAKSY-OAHLLOKOSA-N 440.677 4.163 0 1 IIAF Cc1nc(O)c(Br)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542969 ZLJIPROAQZJEFM-DYESRHJHSA-N 442.265 4.441 0 1 IIAF CCOC(=O)COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587590672 ACWTVUPQARFSRZ-RDGATRHJSA-N 434.444 4.211 0 1 IIAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cccn1 587759458 LAHNMDLCUIXQNW-ZSEKCTLFSA-N 430.321 4.465 0 1 IIAF CCOC(=O)C[C@@]1(c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587806267 HFSNNGMFQGVXRR-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587807591 LZCZHRHYEMFANP-BUTRMIIQSA-N 432.333 4.492 0 1 IIAF O=C(C[C@]1(C(F)(F)F)NCCc2nc3ccccn3c21)c1cccc(OC(F)F)c1 962987451 WOHGHFCRAIAJAR-IBGZPJMESA-N 425.357 4.112 0 1 IIAF COC(=O)c1ccc([C@@]2(c3cccnc3Cl)NCCc3cnc4c(OC)cccc4c32)o1 963048580 TZRFCFVCHNHMSK-XMMPIXPASA-N 449.894 4.109 0 1 IIAF CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@]12C)OCC(C)(C)N5O 2356582695 UESFYAABWVZXOY-YUNKICMISA-N 435.605 4.128 0 1 IIAF O=C(CCn1cnc2cc(-c3noc(C4(c5ccccc5)CC4)n3)ccc21)N1CCCC1 35460109 CNRAYKIVNGJGDC-UHFFFAOYSA-N 427.508 4.179 0 1 IIAF Cc1cc(C)nc(N2C(=O)CS[C@@H]2c2c(Br)cccc2Br)n1 40916894 HYNNFBLOABTILD-CQSZACIVSA-N 443.164 4.397 0 1 IIAF O=C([C@H]1[C@H](c2ccccc2)CCN1C(=O)c1ccc(Br)cc1)N1CCCCC1 72175997 HRFDDWAJISMQHN-LEWJYISDSA-N 441.369 4.460 0 1 IIAF CC(C)[C@H]1Cn2c(c(NCc3cc4ccccc4o3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206324 VEYLNXPMRRFCDL-HXUWFJFHSA-N 448.498 4.006 0 1 IIAF O=C(N[C@H]1CCc2ccccc21)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82219895 JZAUBMAYGKHRGY-PMVMPFDFSA-N 436.552 4.263 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](NCC)CC2 88260959 KQCCVDFBLRKHGL-DQEYMECFSA-N 428.642 4.199 0 1 IIAF CC1(C)CC2=Nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)[C@@H](c3cccs3)C2=C(O)C1 104694766 LARLOQPXIXBLRO-IBGZPJMESA-N 433.533 4.497 0 1 IIAF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1[C@@]21N=C(N)N(C)C1=O 141005350 DZNCTCZTABODEP-TVNWEXPRSA-N 441.934 4.260 0 1 IIAF CCCO[C@@H](C)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707318 IBZNPUVLRRFLMF-PXNSSMCTSA-N 432.524 4.102 0 1 IIAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1ccccc1Cl 207632085 HCUYHRRITISEMJ-HNNXBMFYSA-N 448.823 4.351 0 1 IIAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OC2CCC3(CCCCC3)CC2)cc1F 216201343 NINKCFQYFLUJCC-UHFFFAOYSA-N 446.972 4.287 0 1 IIAF COc1ccc2[nH]c(C(=O)Nc3cccc(-c4cn(C(=O)OC(C)(C)C)c(=N)[nH]4)c3)cc2c1 473121662 QMRHEQVUVXONIM-UHFFFAOYSA-N 447.495 4.488 0 1 IIAF CN(Cc1nc2cc(Br)cc(Cl)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928694 HFEUVVAPKGFRFJ-UHFFFAOYSA-N 449.157 4.453 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3c(S)nc(S)nc3[nH]1)N2 587031258 PTNMNGYGCDADJC-VKDKVYATSA-N 436.613 4.057 0 1 IIAF COc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c(F)c1 587149109 PPXUKQLQOVHNBA-UHFFFAOYSA-N 441.484 4.111 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C/C(=O)Nc4ccccc4)[nH]c3c2)cc1 587243466 DUQDAIFZOULRKS-BUHFOSPRSA-N 448.504 4.024 0 1 IIAF C[C@]1(CCN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342113 LWMWVULHCNQONE-BKMJKUGQSA-N 445.446 4.335 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C=C(c4cccc(OC)c4N)Oc4ccccc41)[C@@H](C2)C3=O 587433027 OPZBCCCNWSYHSW-HFJWLAOPSA-N 427.456 4.362 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(OCc4ccccc4)c4oc(N)nc4c1)[C@@H](C2)C3=O 587434236 RVZHGVPJGLWVAL-SBUREZEXSA-N 428.444 4.486 0 1 IIAF O=C(N[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1)OCc1ccccc1 587577458 KONOHGUBBBOAKC-CZSZKKDXSA-N 431.444 4.181 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C=C(CO)OC=C2OCc1ccccc1 587605812 BDKUUPAAWAHYQC-BVAGGSTKSA-N 444.439 4.057 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCN2CCOCC2)(c2ccccc2)N1 587774870 PRFRWNSQIIZMAE-OPAMFIHVSA-N 433.365 4.088 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CSc2nnnn2-c2ccccc2)N1 587842821 GQMMJUKNAAOIRE-BLVKFPJESA-N 448.365 4.106 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1c(Br)c(C)nn1C 587860817 FNRJZOZOSCRCMV-UHFFFAOYSA-N 443.223 4.070 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(N2CCOCC2)cc1 587866781 PKPVEGAOOIWPRL-UHFFFAOYSA-N 445.441 4.493 0 1 IIAF COc1cc([C@@H]2Oc3c(OC)cc(C=Cc4cc(O)cc(O)c4)cc3[C@H]2CO)ccc1O 2356683957 IAVPPBSOVIMKKR-YKSBVNFPSA-N 436.460 4.201 0 1 IIAF O=C(Nc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27330676 UYAWMLCIDQNGSJ-QHCPKHFHSA-N 433.943 4.168 0 1 IIAF C[C@H]1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](N(C)C)C3)cc2)cc1 28761257 AZDCRZSQRSOKCG-OFVILXPXSA-N 435.612 4.383 0 1 IIAF CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)NCCc1ccc(Cl)c(Cl)c1 45194672 SCEMCVGGPUWNLC-UHFFFAOYSA-N 441.428 4.298 0 1 IIAF Cc1ccc(C)c(Oc2c(C(=O)N3CCNCC3)c3ncccc3n2-c2ccccc2)c1 72183339 MIBPTBOQIKZVOD-UHFFFAOYSA-N 426.520 4.480 0 1 IIAF C[C@H]([C@@H](O)CC[C@@H](C)CO)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 84739921 HJMSZKKOQIZOLJ-XPMUQOCRSA-N 434.661 4.303 0 1 IIAF CC(=O)Nc1ccc(-c2cc(C3=NCc4ccnc(OC5CCOCC5)c43)ccn2)cc1 96176082 LAHBZMQZKTUDPF-UHFFFAOYSA-N 428.492 4.011 0 1 IIAF COc1ccc(Cl)cc1NC(=O)CSc1nc2c3ccccc3nc-2c(O)n1C 100703976 FMRINJDZJZYCRA-UHFFFAOYSA-N 428.901 4.172 0 1 IIAF CCO/C(O)=C1/C(CC)=Nc2ccccc2N=C1NS(=O)(=O)c1ccccc1OC 101856488 PHLHZUCCYRGRPN-VZCXRCSSSA-N 429.498 4.006 0 1 IIAF O=C(OCCC[18F])[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C\I)c1)N2 169292927 CYHDCZGFQGQXJH-XEIFDHTHSA-N 442.303 4.219 0 1 IIAF CC1(C)CC(=O)[C@H]2C(=Nc3[nH]n(-c4ccccc4)c(=O)c3[C@@H]2c2ccc3c(c2)OCO3)C1 169691058 CUKGVXMIIDWBAD-NHCUHLMSSA-N 429.476 4.118 0 1 IIAF [C-]#[N+]c1cccc(-c2ccc(F)c3c2[C@@]2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1 201247417 NSOKKPXGKZIMFH-RIIRKCAYSA-N 432.499 4.157 0 1 IIAF CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3occc3c2)CC1)[C@H](C)c1ccccc1 204960723 OITNVTIEKKTKTP-GOSISDBHSA-N 440.565 4.443 0 1 IIAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCC[C@@H](Nc3nc4ccccc4o3)[C@@H]2C)n1 225873251 CEZCPRMJAIZSLB-FUHWJXTLSA-N 428.496 4.093 0 1 IIAF C[C@H](CCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 299848816 XTAHWZGDBTVOMU-GKYRTVBUSA-N 442.662 4.281 0 1 IIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cccc(Cl)c3[nH]2)c1 586951711 VXZCVWKIEDXHDW-UHFFFAOYSA-N 426.723 4.087 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(O)cc(Br)c1O 587538503 FGXSSNKJUBBEAQ-OXQOHEQNSA-N 429.222 4.269 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@](C)([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587581275 GPMJCTPOIZKHMV-XZOYJPPVSA-N 425.481 4.370 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596076 QUPNAVRIERUWCF-QESGVCRMSA-N 437.492 4.368 0 1 IIAF COC(=O)c1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1N1CCCC1 587596204 RIHHPYAGRYVLQJ-RCZVLFRGSA-N 445.471 4.482 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](C(=O)O)Oc3ccc(Cl)cc32)N1 587697067 LHKJZBZVIODMIU-WFDYNTDMSA-N 440.696 4.255 0 1 IIAF CC(C)CCN1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1 653861140 KFFGTIVWYFOZEZ-UHFFFAOYSA-N 426.586 4.185 0 1 IIAF Cc1ccsc1[C@@]1(CCCC(=O)O)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962661641 HZFIMKMOPZYXHF-DNQXCXABSA-N 438.549 4.202 0 1 IIAF O=C(O)c1cccc2c1CCN[C@@]21c2ccccc2OC(=O)[C@@H]1[C@@H]1CCCc2ccccc21 963136213 ZFNPTXWYVZQQKD-IKKNDMBGSA-N 439.511 4.429 0 1 IIAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(Cl)ccc3Cl)cc2N1 1772582913 MXIKYLOVGFIKOA-QFIPXVFZSA-N 441.270 4.178 0 1 IIAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1cc3c(cc1O)OC(C)(C)[C@@H](O)C3)O2 2356486500 VLHJRSJTZRNAKR-IRLDBZIGSA-N 440.492 4.093 0 1 IIAF CC(C)(O)CC[C@@H]1C(=O)c2c(O)cc3c(c2O[C@H]1c1ccc(O)cc1O)C=CC(C)(C)O3 2356759059 FXDRUEMCGJCRDH-ZHRRBRCNSA-N 440.492 4.471 0 1 IIAF Cc1cc(=O)c2c(o1)O[C@]1(C)C[C@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]3(C)[C@H]1C2 2356872503 YZKUFEKNHFVINC-NKMNKRFTSA-N 430.585 4.242 0 1 IIAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 2487569 KQNFPMWHFJLVAY-QFIPXVFZSA-N 442.531 4.243 0 1 IIAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@@H](C)[C@H](C)C2 15270579 FQRABLUDNBDAFZ-SMDDFHAHSA-N 444.480 4.246 0 1 IIAF biogenic O=C(O)C[C@@H]1CC(CNC(=O)CCCNc2nc3ccccc3[nH]2)=CCc2ccccc21 26985734 RQMPMSIEFFKLGD-IBGZPJMESA-N 432.524 4.002 0 1 IIAF CCC[C@H](C[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26990386 GEADEWLQJFNDLL-BHONPQFLSA-N 430.585 4.437 0 1 IIAF CC(C)N(C(=O)CN(C(=O)CNC(=O)Nc1ccccc1)c1ccccc1)c1ccccc1 27558548 HONVEEQHGVXUMK-UHFFFAOYSA-N 444.535 4.283 0 1 IIAF CC1(C)CC(=O)c2cc(Br)c(N3CCN(c4ccc(F)cc4)CC3)nc2C1 28967940 KGNBVYLHVFWKLO-UHFFFAOYSA-N 432.337 4.465 0 1 IIAF O=C(O)c1ccc(CCCN2C(=O)CC[C@H]2CC[C@@H](O)Cc2cccc(Cl)c2)cc1 36160126 APXHYSJSTXRVDF-FGZHOGPDSA-N 429.944 4.346 0 1 IIAF Cc1ccc(Oc2ccc(C(=O)NCCN)cc2NC(=O)CCc2ccccc2)cc1C 40767045 ULLWLUHPSGMYNC-UHFFFAOYSA-N 431.536 4.356 0 1 IIAF O=C1Cc2c(cccc2Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)N1 43196352 SHKHWNUDFOMKAK-UHFFFAOYSA-N 435.871 4.108 0 1 IIAF CCCCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1 53184983 FLUPOKVTJQLXSE-UHFFFAOYSA-N 442.571 4.024 0 1 IIAF CN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)[C@H]1CCCN1Cc1ccccc1 71281896 KJPCGUJVFBDVPE-AREMUKBSSA-N 447.623 4.021 0 1 IIAF Cc1nnsc1C1=NN=C(O)/C1=C\c1cn(C)c2cccc(OCc3cccnc3)c12 73159812 BPKVJPHJSQBOHD-SXGWCWSVSA-N 430.493 4.070 0 1 IIAF Nc1ncc(C(=O)NCc2ccccc2)c2sc(-c3ccc(N4CCOCC4)cc3)cc12 73224654 YRJVKIRTSBKFQV-UHFFFAOYSA-N 444.560 4.312 0 1 IIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)O)cs1 82071489 HYMXVTIMQJBNJT-GOSISDBHSA-N 442.562 4.325 0 1 IIAF Cn1ncc2c(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cccc21 84668857 NXBDRZNDPDCAAE-UHFFFAOYSA-N 434.887 4.500 0 1 IIAF COc1ccc(C(=O)N2C[C@@H]3CN(c4nc5ccc(Cl)cc5s4)C[C@H]3C2)c(OC)c1 116824724 HVCAOBUVVPALEM-ZIAGYGMSSA-N 443.956 4.175 0 1 IIAF CCCC1([C@H](O)c2cccc([C@H]3[C@H](O)CC(=O)[C@@H]3C/C=C\CCCC(N)=O)c2)CCC1 144563078 NOGPDBOZYMZSFJ-LPIIKKPWSA-N 427.585 4.326 0 1 IIAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCNCC3)nc2)c1 145003475 AYASSQPFHIGBOH-UHFFFAOYSA-N 429.446 4.180 0 1 IIAF CC(C)C[C@H](CC(=O)O)NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O 146693496 ZCLCWANYQTWHIW-OAHLLOKOSA-N 433.464 4.224 0 1 IIAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OC(C)C)c2)c1 169707268 ZABOAZAHTOYAFL-FQEVSTJZSA-N 446.551 4.354 0 1 IIAF C[C@H](N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cc1 216761923 QCOBLDQZJWXXDC-HNNXBMFYSA-N 435.959 4.195 0 1 IIAF CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1C(=O)NC[C@@H](F)C(C)(C)O 219953360 PXWXZTKRZLFCJV-GOSISDBHSA-N 431.537 4.094 0 1 IIAF C[C@@H]1Cc2c(nnn2-c2ncccc2F)CN1C(=O)c1cccc(C(F)(F)F)c1Cl 225972701 FYHMQHJIZZNUCO-SNVBAGLBSA-N 439.800 4.061 0 1 IIAF O=C1c2ccoc2CC[C@H]1Cc1nc2c(Br)cnc(Br)c2[nH]1 586906683 GCNVNTNMXHFERC-ZETCQYMHSA-N 425.080 4.064 0 1 IIAF COc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1S(C)(=O)=O 586993825 JLDZWQAVMHMERQ-UHFFFAOYSA-N 431.469 4.231 0 1 IIAF O=c1cccc(-c2nc3nc(Br)ccc3[nH]2)n1CCOc1ccccc1Cl 587064977 XXZHMBBBKCFWPK-UHFFFAOYSA-N 445.704 4.282 0 1 IIAF CCOc1cc(/C=C/c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)ccc1OC(F)F 587131067 UKVMXTJQPVVNDW-WEVVVXLNSA-N 428.483 4.485 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cncnc2[nH]1 587141850 DAMXDIBDUROOCW-LRDDRELGSA-N 433.871 4.275 0 1 IIAF Cc1cncc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c12 587172824 NNDGKNMEDXWHAC-OAHLLOKOSA-N 446.530 4.040 0 1 IIAF CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(CN5CCOCC5)cc4[nH]3)c2)c1 587236462 WNPCCMDHPHREPI-UHFFFAOYSA-N 440.547 4.013 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352308 WWRFBYUYHIPGCK-BVAGGSTKSA-N 448.446 4.308 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(COc1ccc4c5c(c(=O)oc4c1C)CCC5)[C@@H](C2)C3=O 587451433 HQLKPMOBRWOQSI-SIBVEZHUSA-N 432.472 4.184 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C(=O)[C@@H](c4ccccc4)Oc4ccc(OC)cc41)[C@@H](C2)C3=O 587455675 PIDDGVSIEIYICI-LNXUECGXSA-N 428.440 4.050 0 1 IIAF COC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587901 IRLXBYLTONEHQS-OFVILXPXSA-N 429.428 4.212 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CC1(CCNCC1)Oc1ccccc12 587591690 DHQUYTGNSAYHCD-GJZUVCINSA-N 429.472 4.154 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(OC(F)(F)F)ccc12 587719571 LGRZBENDKCBRIB-WNWIJWBNSA-N 445.210 4.217 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587740124 CWRYBMIZBAPSDP-WIUDPPPLSA-N 449.320 4.255 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](c2ccncc2)([C@H]2CCSC2)N1 962925307 QHMKJNUXILINHE-WYRQLCSISA-N 448.544 4.175 0 1 IIAF C[C@@]1(c2ccc(C(=O)C(F)(F)F)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962961346 GPHSPSRMPJABQZ-ACJLOTCBSA-N 433.760 4.226 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1c(O)[nH]c2cc(Cl)ccc12 963152375 UTGKQYWRMQPATL-DZGCQCFKSA-N 449.916 4.319 0 1 IIAF CN1CCc2c(Br)cccc2[C@@]12C=CN(c1cccc(Cl)c1)N=C2C(=O)O 963269351 INQYTJNPSNJANE-HXUWFJFHSA-N 446.732 4.260 0 1 IIAF Fc1ccc2nc(-c3ccc(CN4CCOCC4)cc3)cc(CNCCN3CCCC3)c2c1 1857573896 JCMPAEOHSDRKGS-UHFFFAOYSA-N 448.586 4.059 0 1 IIAF N=C(N)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)no1 1857588500 ALCRQDRXOXRECH-KRWDZBQOSA-N 431.418 4.365 0 1 IIAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCCN2C(=O)c2ccc3c(c2)CCO3)on1 61905294 XGKPFQPQEXPDOE-NRFANRHFSA-N 449.482 4.046 0 3 IIAF CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(OC)ccc12 95570939 WVPXGMOKFQBMSS-SQHAQQRYSA-N 427.500 4.450 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccccc2C(F)(F)F)=N[C@@H]1c1cccc(F)c1 169704501 YVTFACVSMPLGEM-LJQANCHMSA-N 435.421 4.424 0 3 IIAF CCc1cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(C(=O)OC)c(CC)n1 599876 MWRVYNFBHCKLNO-UHFFFAOYSA-N 443.507 4.419 0 1 IIAF Cc1cn(CCN2CCOCC2)c2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc12 29551314 VSRMODZJMVEUKM-UHFFFAOYSA-N 433.339 4.236 0 1 IIAF N[C@H](CNc1ncc(-c2ccc3cn[nH]c(=O)c3c2)s1)Cc1ccc(C(F)(F)F)cc1 49036323 IJVKFTRBSAEFTG-INIZCTEOSA-N 445.470 4.047 0 1 IIAF COc1cc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2C[C@@H]2CCCO2)ccc1O 82185428 GEUOLQUAWBRZMI-SFHVURJKSA-N 449.486 4.138 0 1 IIAF COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@@H](c1ccc(F)cc1)N2 84713398 IGJJYLUFKYXDFY-QFIPXVFZSA-N 437.446 4.100 0 1 IIAF CCC[C@@H](NC(=O)[C@@H](N)CCCCN)P(=O)(Oc1ccccc1)Oc1ccccc1 96167901 YRUODNOQCVIIQZ-SFTDATJTSA-N 433.489 4.036 0 1 IIAF C[C@H]1CNCCN1c1ccc(Nc2ncc3c4ccnc(F)c4n(C4CCCC4)c3n2)nc1 117688720 ZATJSZOBHQADBG-HNNXBMFYSA-N 446.534 4.170 0 1 IIAF COc1ccc(Cc2nc(C)nn2-c2cc(/C=C/c3ccc(C)cn3)nc(C)n2)cc1OC 143002770 DXVJFZCCSKZTBL-MDZDMXLPSA-N 442.523 4.156 0 1 IIAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CCC[C@@H]1c1nc4ccccc4s1)[C@@H](C3)C2 169186354 VKGUITJLIRUTKE-ZDRRXSHSSA-N 425.554 4.250 0 1 IIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@H]2C[C@@H]1OC(=O)c1ccc(Br)cc1 169350241 WGLKNBMOFBKMEK-XAKZCVKDSA-N 449.341 4.033 0 1 IIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2(C)COC2)[nH]c1C 219108999 YRSJYTYGSJQUDX-UHFFFAOYSA-N 426.520 4.093 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1Cc1c2n[nH]c1C(=O)NCc1ccccn1 261109267 HUEZAYQWEHAOOR-QGKKGPLKSA-N 428.536 4.010 0 1 IIAF Cc1noc(COc2cccc(F)c2F)c1-c1ccc(CNS(=O)(=O)C2(C)CC2)cc1 584905101 NZZCTDUINJLZLM-UHFFFAOYSA-N 448.491 4.479 0 1 IIAF in-vitro CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(Cl)cc(Br)c2[nH]1 587194701 XTPODVGDXITIIH-LBPRGKRZSA-N 431.762 4.496 0 1 IIAF COCOc1ccc([C@]2(c3cccc(OCOC)c3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587398697 GVTDILLJMOPHDA-SANMLTNESA-N 449.503 4.452 0 1 IIAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587536307 UGFKPJKXTLQJTQ-CYFREDJKSA-N 439.533 4.032 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(C(F)(F)F)cc12 587544047 DJQGDNRXWBMIMJ-UTKZUKDTSA-N 427.334 4.220 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581009 UOWMHVDCTIQXGF-CLOONOSVSA-N 447.443 4.139 0 1 IIAF COC(=O)c1ccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587745962 XYVVOOPDSYXISR-GTJPDFRWSA-N 449.320 4.153 0 1 IIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(C)ccnc2[nH]1 587787106 KNQZPTJZDONATP-UHFFFAOYSA-N 435.436 4.240 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587804675 BORZBWCKLSRNID-OYMPBJRDSA-N 436.321 4.184 0 1 IIAF Cn1c([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)nc2cc(Cl)ccc21 962706927 JXNJFNQIDPWVGT-DNVCBOLYSA-N 441.812 4.247 0 1 IIAF COC(=O)C1=NN(c2cccc(Cl)c2)C=C[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963102464 MTXQGDNGQJYQKT-SBUREZEXSA-N 425.891 4.258 0 1 IIAF COc1ccc([C@@]2(CCCC3OCC(C)(C)CO3)NCCc3ccc(O)cc32)c(OC)c1 963329794 UKIRCCVBLNCTLP-AREMUKBSSA-N 441.568 4.368 0 1 IIAF CC(=O)[C@H](Cc1c(F)cccc1Cl)[C@@]1(c2ccccc2)c2nn(C)cc2CCN1C 963955325 PFKJBSBQMSUHJS-RDPSFJRHSA-N 425.935 4.392 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC2(CC(O)C2)C1 1772602082 BTJACOBEUSJEEM-UHFFFAOYSA-N 443.425 4.428 0 1 IIAF Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@H]5CC[C@H]4CC(=O)C5)cn3)n2)s1 1772655902 SYGVRVVMHWDVPF-GJZGRUSLSA-N 439.566 4.358 0 1 IIAF Cc1ccc2c(N)c(C(=O)NCCc3ccc([C@@H]4C[C@@H]5CC[C@H](C4)N5)cc3F)sc2n1 1857593931 MZJGXZMZNQQNAN-BCDXTJNWSA-N 438.572 4.297 0 1 IIAF C[C@@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356438636 NHNHDZACHWAKJW-MHSJWPRISA-N 436.677 4.383 0 1 IIAF COc1cc([C@H]2Oc3c(OC)cc(CCCOC(=O)CC(C)C)cc3[C@H]2CO)ccc1O 2356599282 SNXURUZEBBREMM-NTKDMRAZSA-N 444.524 4.141 0 1 IIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]2C[C@@H](OC(C)=O)[C@H]2C(=O)OC[C@H]21 2356788886 CPWWDPPCMWGHIK-UZCRJRNTSA-N 434.573 4.293 0 1 IIAF CSc1ccccc1OCc1cc(C(=O)N(C)Cc2ccc3nsnc3c2)no1 11838350 KHQWWPNETDOHKQ-UHFFFAOYSA-N 426.523 4.252 0 3 IIAF C[C@H](O)[C@@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)OCc1ccccc1 72136857 LRAHPBYVKPFUSP-OXMFBNLJSA-N 433.552 4.105 0 3 IIAF COc1ccc(NS(=O)(=O)c2ccc3c(Cl)cccc3c2)cc1N1CCN(C)CC1 13782730 IZNFRDRWOOSYSH-UHFFFAOYSA-N 445.972 4.054 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@H]2C[C@@H]2CC[C@@H](OC(=O)/C(C)=C\C)[C@@H](C)[C@@]21C 15055039 GNUFDZISEWLEOG-FZOIOUCJSA-N 430.541 4.440 0 1 IIAF endogenous,in-man CC[C@H](C)C(=O)OC(C)(C)[C@@H]1Oc2cc3oc(=O)ccc3cc2[C@@H]1OC(=O)C=C(C)C 31162250 JEEYPDBUKJICPY-JQOQJDEVSA-N 428.481 4.472 0 1 IIAF biogenic Cc1c[nH]c2ncnc(N3C[C@H](C)N(C(=O)Nc4cccc(Br)c4)[C@H](C)C3)c12 45260183 GRLGLNJPPWPUSU-OKILXGFUSA-N 443.349 4.160 0 1 IIAF Cc1cc2c(cc1OCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2 64513566 QHUHMRAZOMFJRX-UHFFFAOYSA-N 433.527 4.122 0 1 IIAF COc1ccc(Nc2cc(N3CCN(c4ccccc4)CC3)nc(N3CCCC3)n2)cc1 73161804 RRCQRNGBGBGOTP-UHFFFAOYSA-N 430.556 4.156 0 1 IIAF CCOCCN(CCOCC)C(=O)c1cnc(N[C@H](C)CC)nc1-c1ccccc1F 82151909 QKAGGWPWYSSWHT-QGZVFWFLSA-N 432.540 4.008 0 1 IIAF NC(=O)[C@H]1CCCN(c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccco3)n2)C1 82165818 IIJSNKNUBRRNDM-INIZCTEOSA-N 431.521 4.229 0 1 IIAF Cc1cccc(N2CCN(C[C@H](O)COc3cccc(C(=O)c4ccccc4)c3)CC2)c1C 84688700 WMDTXGCYUPWHGZ-VWLOTQADSA-N 444.575 4.096 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cccs2)nc2sc(C)cn12 96906077 WYNCXINCPSSGGH-UHFFFAOYSA-N 443.550 4.014 0 1 IIAF Cc1nc([C@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@@H]2CCCCN2)sc1CO 148512565 FITIBROTOQOZHT-FXAWDEMLSA-N 444.988 4.206 0 1 IIAF C[C@H]1c2nnn(-c3cccc(F)n3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218452055 AXOWPJIMTDLJMF-JTQLQIEISA-N 439.800 4.233 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299880661 MQLGAUWIHBBUDK-DQOBCGMHSA-N 434.577 4.241 0 1 IIAF COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)nc2c1 586946970 GVPAQAQKBSQYEP-UHFFFAOYSA-N 435.505 4.434 0 1 IIAF CN(C)CCOc1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587001074 KXCTXPQSCKUEOL-ZZXKWVIFSA-N 444.329 4.207 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)cc12 587037560 JZLMXLCVENISNW-QMMMGPOBSA-N 425.411 4.468 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2c(Cl)c(Cl)cnc2[nH]1 587180391 NYDAHGJCBWNDJG-UHFFFAOYSA-N 435.052 4.127 0 1 IIAF COc1cc2c3c(c1)O[C@](C(C)C)([C@@]1([C@H](C)CC(=O)O)CC[C@@H](C)C(=O)C1)[C@@H](C2)C3=O 587451740 RDRYAYCNEJNQRP-CGCIFSGVSA-N 428.525 4.324 0 1 IIAF Cn1nccc1C[C@H](CNC(=O)OC(C)(C)C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587516223 AKVQTBXQQLPEBT-VGOFRKELSA-N 439.556 4.016 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@](F)([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587556486 OQQNAKNLVILXCL-GKVQRAMASA-N 443.471 4.462 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H]([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)COC1(C)C 587585813 GPKAFSFJQDLIMW-FPDPHYFHSA-N 441.480 4.094 0 1 IIAF O=C(COc1ccc(F)cc1F)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656031 UCGYKRQXRCWASW-UHFFFAOYSA-N 428.341 4.339 0 1 IIAF COc1cccc(-c2cnnc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)n2)c1 587661466 OYXQEFBJFLLARM-UHFFFAOYSA-N 425.423 4.052 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3ccccc3O)c(=O)c3ccccc23)cc1OCC 587672503 WLWDTRTXPYRUJS-UHFFFAOYSA-N 430.460 4.255 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)N(C(=O)OC(C)(C)C)C2(C)C)N1 587762284 SCEWMVCMHCVHCV-BIBXISHDSA-N 441.341 4.264 0 1 IIAF Cn1c(NCCc2ccc(-c3ccc(Cl)cc3)nn2)nc2cc(Cl)ccc2c1=O 1772585082 WDVHPZXDPATMAE-UHFFFAOYSA-N 426.307 4.352 0 1 IIAF COc1ccc(N(Cc2cccc(F)c2)C(=O)NCCCn2cncc2C)cc1OC 1857617187 SEKPITVHTOXFAB-UHFFFAOYSA-N 426.492 4.154 0 1 IIAF Cc1cc(Cn2c(N3CCNCC3)nc3c(-c4cn[nH]c4)cc(Cl)cc32)cc(C)c1F 1857762383 LQWMWGHMEJJGGH-UHFFFAOYSA-N 438.938 4.294 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4294993 RWVWKWOWCUAHSU-AABGKKOBSA-N 437.943 4.278 0 1 IIAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4310447 LQJBUSORTVMUJX-RLLQIKCJSA-N 437.943 4.278 0 1 IIAF CN(Cc1cnc2ccccn12)C1CCN(c2cccc(NC(=O)c3cccnc3)c2)CC1 12029102 QDKAFUNJUARFGI-UHFFFAOYSA-N 440.551 4.082 0 1 IIAF O=C(O)CC[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)NCCC12CC3CC(CC(C3)C1)C2 13447339 GQTLZKYIRBHVJK-XOQVKLMPSA-N 446.975 4.026 0 1 IIAF COc1cc2c(cc1OC)[C@@](C)(CCCN1CCN(c3ccc(F)cc3)CC1)OCC2 27890121 XHCDVMIZDTWUIF-RUZDIDTESA-N 428.548 4.233 0 1 IIAF CC(C)[C@H](NC(=O)[C@H]1[C@H](c2ccccc2)N1Cc1ccccc1)C(=O)OCc1ccccc1 28530231 RPOWSWXHRMOKOW-JKCNTFMTSA-N 442.559 4.496 0 1 IIAF CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O 28569365 JLGDOBIVWHHFDE-CQSZACIVSA-N 427.394 4.436 0 1 IIAF CC1(C)C(=O)[C@]2(CS(=O)(=O)N3CCC4(C=Cc5ccccc54)CC3)CC[C@H]1C2(C)C 36348395 FSELYIOJGDOMIG-CJFMBICVSA-N 427.610 4.408 0 1 IIAF CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCCN)cc2)cc1 49110084 GUGQZCZZICYCFD-UHFFFAOYSA-N 432.590 4.081 0 1 IIAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ncccn1)c1ccc(C(C)(C)C)cc1 95598330 VVIVTEPORLWPGP-OAQYLSRUSA-N 445.567 4.472 0 1 IIAF C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)[C@@H](C)CC 100829850 OQNKRWQPITVLBZ-ATFDRJKZSA-N 428.481 4.472 0 1 IIAF endogenous,in-man O=C(Nc1ccccn1)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1 101661873 VOGPRJWIPWLKEE-UHFFFAOYSA-N 433.489 4.005 0 1 IIAF C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@@H]1c1ccncc1 103187919 RDWPUQNWCVJXGL-HUTHGQBESA-N 446.743 4.115 0 1 IIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1ccccn1 114099238 IQTPNKPBXJWHAJ-GOSISDBHSA-N 445.991 4.307 0 1 IIAF CN1CCN(c2ccc(S(=O)(=O)Oc3c(Cl)cc(Cl)cc3Cl)cc2)C1=O 118384975 MKZGLCSELHZBSK-UHFFFAOYSA-N 435.716 4.286 0 1 IIAF COc1ccc(CN2CCN([C@@H](c3ccccc3)[C@H](O)c3ccccc3OC)CC2)cc1 169330642 AZNMXICPFVQJIC-RRPNLBNLSA-N 432.564 4.296 0 1 IIAF NCCCCN(Cc1nccc2c3ccccc3n(CCO)c12)[C@H]1CCCc2cccnc21 200686801 YPUCQUYXFQEHNX-VWLOTQADSA-N 443.595 4.195 0 1 IIAF O=C1Nc2cc(NC(=O)c3c[nH]cc(-c4ccccc4F)c3=O)ccc2/C1=C/c1ccc[nH]1 205258575 QBOWGZQRUNUQGL-ZDLGFXPLSA-N 440.434 4.254 0 1 IIAF CC(C)[C@@H](C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)c1ccccc1 299822592 AOKPZQUQEQBWEL-JOCHJYFZSA-N 448.548 4.256 0 1 IIAF COC(=O)c1ccc(CCNCC(=O)N2CCc3ccccc3[C@@H]2C2CCCCC2)cc1 299838618 QRMQMQFPUQAUDJ-SANMLTNESA-N 434.580 4.312 0 1 IIAF CCOCc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3[nH]2)o1 586903394 PLESXMIVHHSBLI-UHFFFAOYSA-N 427.482 4.169 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc5oc(=O)ccc5c4)nc3c2)cc1 586918755 RZWORLWYSGCCIT-UHFFFAOYSA-N 447.472 4.146 0 1 IIAF O[C@H](c1ccc(Br)cc1)c1nc2cccc(I)c2[nH]1 586998015 WDXSPWZDQIYWOS-CYBMUJFWSA-N 429.055 4.012 0 1 IIAF O=C(O)c1ccc(-c2cc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)ccc2F)cc1F 587138699 QXFLLVFJVGHOIN-UHFFFAOYSA-N 430.388 4.120 0 1 IIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cnc(Cl)[nH]c-2n1 587218068 GOCCGVHYBDJIGI-CQSZACIVSA-N 445.907 4.047 0 1 IIAF CCOC(=O)C[C@@]1(c2nccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587372865 GQTRZSWNAPVBHO-DENIHFKCSA-N 427.453 4.195 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(NC(=O)c3ccccc3C(=O)O)c1)O2 587388793 GXSGXJMGXVXXGH-RUZDIDTESA-N 430.460 4.408 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)CCC(=O)O)(c1ccc(OC)cc1)CC2=O 587477859 JWUXQZUJUCPJPD-RUZDIDTESA-N 440.492 4.428 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OC(F)(F)C(=O)O)cc1 587553477 FJHGJDUCFODHTC-FXAWDEMLSA-N 428.343 4.151 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C[C@H]3COC[C@@H](C2)N3Cc2ccccc2)N1 587768623 LHWLLIRKRKKTDC-ZCJQDURBSA-N 445.376 4.381 0 1 IIAF CCOC(=O)[C@@]1(c2c(O)[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587808335 YIOBKAFHYULWEF-WSVYEEACSA-N 447.304 4.116 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)O)C3(C)C)N1 587841975 SPNBUSJOROSHGW-VMQKWGEKSA-N 446.382 4.032 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C2/SCC(=O)N2C)(C(C)(C)C)N1 587859400 WNKRXODAOWVJIF-LZBWWRBZSA-N 427.383 4.410 0 1 IIAF FC(F)(F)c1cccc2c1[C@H](c1cccnc1-n1cnc(Cl)n1)NCC21CCOCC1 962952535 IRBPRNFXMKEPLX-KRWDZBQOSA-N 449.864 4.075 0 1 IIAF O=c1oc2ccccc2c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1CO 1772613257 OAVSELNRYRSYAX-UHFFFAOYSA-N 426.516 4.197 0 1 IIAF CS[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 27553578 CUNTZNNJKRZTOG-CPYMSOPHSA-N 440.552 4.126 0 1 IIAF Cn1cnc(NCCc2ccc3c(c2)OCO3)c1-c1nnc(Nc2ccc(Cl)cc2)o1 28571879 IKGJNEBAOUMBHM-UHFFFAOYSA-N 438.875 4.250 0 1 IIAF O=C1C(=O)N(c2ccccc2Cl)C(=S)N1CCNc1ccnc2cc(Cl)ccc12 40878568 NPBDUBFUHRFPDY-UHFFFAOYSA-N 445.331 4.114 0 1 IIAF O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccccc45)CC3)c(Cl)c21 64540290 ZWIOIIOCCRESNK-UHFFFAOYSA-N 435.955 4.328 0 1 IIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@@H]1CO 95603688 LOOHRKFZWCKLPQ-LNBJVWSJSA-N 430.523 4.436 0 1 IIAF CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nc3nncc-3c2O)cc1 103671821 MEYDVLKDUMDMHS-UHFFFAOYSA-N 449.536 4.165 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@@H]1CCC[C@H](C2)N1 113218791 BGPNNHRJNVSWNZ-VGSWGCGISA-N 444.510 4.182 0 1 IIAF CN1CCN(c2ccc(S(=O)(=O)Oc3cc(Cl)c(Cl)cc3Cl)cc2)C1=O 118389706 JUBDQTWYEBUXAF-UHFFFAOYSA-N 435.716 4.286 0 1 IIAF CNC(=O)c1cccc(Nc2cc(N3CC(Oc4ccc(Cl)cc4F)C3)ccn2)c1 118584462 GPKVMHGYTPSVJM-UHFFFAOYSA-N 426.879 4.245 0 1 IIAF CC(C)(C[C@@](O)(CNc1cccc2c(=O)[nH]ccc12)C(F)(F)F)c1cccc(F)c1O 150068875 ZANAAVXGSNLYBQ-OAQYLSRUSA-N 438.421 4.446 0 1 IIAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4ccno4)cc3)C2)ccn1 169709403 PWARIAFZPYPPIO-LAUBAEHRSA-N 436.512 4.006 0 1 IIAF CC[C@]1(C)C[C@H]1c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586890261 NZLBCTPTWGXSGI-IZHWHUGBSA-N 442.502 4.389 0 1 IIAF O=Cc1ccc(OCc2occc2-c2nc3cc(I)cnc3[nH]2)cc1 586900078 BOSDQTSLQHEEDM-UHFFFAOYSA-N 445.216 4.214 0 1 IIAF CCOC(=O)Cc1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1 587019663 STJSZVDYMWJAII-UHFFFAOYSA-N 435.509 4.360 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)cc1 587043975 WPDUVMDJCRXLPT-QGZVFWFLSA-N 445.928 4.289 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4nc(Cl)c[nH]c-4n3)cc2)c1C(F)(F)F 587114825 JFPAKUXOBSTBJM-UHFFFAOYSA-N 436.781 4.006 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(/C=C\C(=O)Nc3ccc(F)cc3)nc2c1 587166604 FEKQTCZEYCSNSQ-FPLPWBNLSA-N 432.249 4.293 0 1 IIAF COC(=O)[C@@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336370 TWVCKPJQUNZEPP-REWPJTCUSA-N 428.362 4.237 0 1 IIAF CCOC(=O)c1nocc1[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347076 OEJCBLNMOKHIQB-HYBUGGRVSA-N 437.423 4.360 0 1 IIAF CCn1cc(-c2nn(-c3ccccc3F)cc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1 587426807 PYKKSHOZKNTQJP-NSYGIPOTSA-N 444.466 4.392 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(c4ccc(O)cc4)=COc4cc(O)cc(OC)c41)[C@@H](C2)C3=O 587452955 MSHJKKKKGAXDAN-HFJWLAOPSA-N 444.439 4.191 0 1 IIAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H](N=O)C(=O)Nc1cccnc1)CC2=O 587469637 JIDRANJHCOSPAB-UKILVPOCSA-N 445.475 4.374 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCCN(C(=O)OC(C)(C)C)/C1=C/N(C)C)CC2=O 587477318 XNEHIMQHIOSISG-NAENUDGNSA-N 430.545 4.483 0 1 IIAF C[C@]1(CCCOc2ccccc2C(N)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577432 KIQXZGULELQDOE-PXDATVDWSA-N 433.460 4.071 0 1 IIAF Cn1nccc1C(=O)Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587584241 ZCBZOGAFCINZBD-URXFXBBRSA-N 442.427 4.048 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594486 MKWQTDQZLWEVBX-SQJMNOBHSA-N 431.492 4.358 0 1 IIAF O=C(CSCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)Nc1ccccc1 587661760 SZJZBFMGZWPWDP-UHFFFAOYSA-N 447.491 4.215 0 1 IIAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587700453 BEEKLZYYKYRQEX-XYZCENFISA-N 448.258 4.195 0 1 IIAF COc1ccc(Cn2cc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)nn2)cc1 587761145 SNDHIEKBPNXYGR-YEJXKQKISA-N 445.336 4.034 0 1 IIAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC(C)=O 587810086 WGLORSSANZFYLH-DGIBIBHMSA-N 438.293 4.154 0 1 IIAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccncc1)c1c(C)c(C=O)c2ccccn12 963035235 MWXDTTLUNGKZPH-MUUNZHRXSA-N 448.526 4.450 0 1 IIAF COC[C@H](C1CC1)N(c1ccc(Cl)cc1)c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)c1 1772584116 OXOCOHAWBWDYCR-GBESFXJTSA-N 444.915 4.210 0 1 IIAF C=CC(=O)N1CCC[C@H]1Cn1cc(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnc21 1857571315 ANOGFUSUQNPBFF-INIZCTEOSA-N 447.564 4.389 0 1 IIAF COc1cc(O)c([C@@H](CC(=O)N2CCC[C@H](C)C2)c2ccc(N(C)C)cc2)c(OC)c1 13661397 MVFLPQZBOFZKPK-UWJYYQICSA-N 426.557 4.256 0 3 IIAF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 254129565 RKPBFMBKINKTPB-FELBFNRGSA-N 432.557 4.190 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@H]1C(=O)NCC(C)(C)CO 771014 PENYSNHRGKJQCA-ZCYQVOJMSA-N 446.547 4.465 0 1 IIAF Cn1c(SCC(=O)Nc2c(F)cccc2F)nnc1-c1ccc(Br)cc1 2523982 WNYVBNGKONMTEM-UHFFFAOYSA-N 439.285 4.254 0 1 IIAF CCN1c2ncc(C[S@@](=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780574 PJHNLYXCFFTMJX-LJAQVGFWSA-N 426.929 4.186 0 1 IIAF COC(=O)c1c(Cl)c(OC)c(C)c2c1Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2 14682369 XPCHTQNLZKWIGB-UHFFFAOYSA-N 441.219 4.248 0 1 IIAF biogenic C[C@H](C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 27988750 LHCCKAKNHQFTRO-AVRWGWEMSA-N 446.982 4.266 0 1 IIAF CCOc1c(Br)cc(OC)cc1CNCCCNc1nc2ccccc2[nH]1 28365196 IJQKHAWQHJYRRF-UHFFFAOYSA-N 433.350 4.325 0 1 IIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)cc2[nH]1 35920608 RVLJHRWJRHOYNC-SGANQWHYSA-N 442.475 4.152 0 1 IIAF CC(C)CN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NC3 45349920 IOBJMHIZVYPHEW-FQEVSTJZSA-N 435.543 4.445 0 1 IIAF Clc1c(I)c(Cl)c2nc[nH]c2c1I 45392790 GOQRNFBWTUYANQ-UHFFFAOYSA-N 438.821 4.079 0 1 IIAF CN1C[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@H]21 58648670 WOGXTMUXAKBBQQ-WXFUMESZSA-N 426.513 4.395 0 1 IIAF CC(C)CNc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@H](c1ccccc1)CN2 82209605 CPJNVAXNHARVGM-QHCPKHFHSA-N 440.547 4.294 0 1 IIAF O=C(Nc1cccc(Cl)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccncc1 95893808 NWNWRKZXEZDMEI-VJBWXMMDSA-N 434.927 4.116 0 1 IIAF O[C@@H](CNCCN1C[C@@H]2CC[C@@H]1C2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 101783239 IEHIPTVTGOYVJQ-XNJGSVPQSA-N 447.423 4.380 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@@H](O4)[C@H]3c3nc4cccc(F)c4[nH]3)ccnc2N1 150326543 CEUQODDRPAFSPF-JAXLGGSGSA-N 428.423 4.416 0 1 IIAF Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OC/C=C/I)N3C)cc1 195248452 JYVUVBBGJVSAKX-MYQGPKRQSA-N 425.310 4.053 0 1 IIAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCCCCCN(C)C)cc1 199939253 YLYZSKPIJSILNO-UHFFFAOYSA-N 434.650 4.307 0 1 IIAF CC(C)(C)c1ccc(CN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)cc1 217848545 OGFWEVSVOUSHBH-RUZDIDTESA-N 440.538 4.406 0 1 IIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)C[C@@H]2CCCC[C@H]21 586957684 DIBODENIYOMWIV-MAZHCROVSA-N 434.924 4.445 0 1 IIAF Brc1cc(/C=C/c2nc3cc4c(cc3[nH]2)OCCCO4)cc2c1OCCO2 586999870 CVSUGQSGIXOWJF-NSCUHMNNSA-N 429.270 4.428 0 1 IIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(S(C)(=O)=O)cc4[nH]3)c(F)c2)c1 587147044 CFRHBEKUXSGKAI-UHFFFAOYSA-N 440.452 4.146 0 1 IIAF CN(C)S(=O)(=O)c1ccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c2c1 587151188 QXSRXXJBHOMRDJ-OAQYLSRUSA-N 443.475 4.260 0 1 IIAF Cc1c(Br)cc2nc(CCN(CCC(=O)O)Cc3ccccc3)[nH]c2c1C 587193819 RYSFTXPPQLNGFH-UHFFFAOYSA-N 430.346 4.462 0 1 IIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OCCCO4)[C@H]2CCCO[C@H]2C1(C)C 587239725 NWHXBAVOHFJLHO-XTIXSBCISA-N 443.544 4.279 0 1 IIAF C[C@]1(CC(=O)NCCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341394 XJDBRMZKAVUPAO-AOYPEHQESA-N 433.479 4.398 0 1 IIAF CCN1N=C(C(=O)O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587342033 YKCWPTNGOQIFJJ-PXDATVDWSA-N 446.434 4.066 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)c(F)c1)O2 587385467 OGMXMYUJKLCNMB-HSZRJFAPSA-N 443.471 4.168 0 1 IIAF COc1cc2c3c(c1)O[C@@](CSc1ncccc1C(=O)O)(c1ccccc1)[C@@H](C2)C3=O 587453273 RCZTVKUJHGMIQV-UUOWRZLLSA-N 433.485 4.224 0 1 IIAF Cc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1CC(=O)O 587577496 NZMBISLEAYIRQT-RCZVLFRGSA-N 429.428 4.443 0 1 IIAF CCOC(=O)c1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)nc1C 587588700 RKUBVSIODDXCTF-SQJMNOBHSA-N 433.460 4.458 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(/C=C/C(=O)O)=COc1ccccc12 587840938 KTCSDDKDTIZURD-BOOLIUISSA-N 430.273 4.283 0 1 IIAF Cc1ccnc([C@]2(c3cccc(F)c3)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962638416 TYEDOPWMZYFTMA-VGSWGCGISA-N 446.400 4.319 0 1 IIAF CNC(=O)COc1c(C)cc([C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cc1C 962713617 SDZILEANUOTOTP-MBSDFSHPSA-N 428.573 4.020 0 1 IIAF Cc1ccc([C@@]2(c3cccc(Br)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cn1 962769640 SWGXLKNBMHYKSK-RBBKRZOGSA-N 441.300 4.182 0 1 IIAF Cc1c[nH]nc1[C@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963013124 JIPNMFOHZQBCOF-NQIIRXRSSA-N 434.883 4.094 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@@H](c3cc(C(F)(F)F)cnc3NC(=O)C(C)(C)C)c3cccc1c32 963025965 PGWFLSPQESNGQM-CWTRNNRKSA-N 446.473 4.228 0 1 IIAF COCCCOc1ccc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1Br 963030310 NIVXZPXKHBCWDF-OYHNWAKOSA-N 445.357 4.007 0 1 IIAF COc1cc(N(CC2CC2)c2ccc(C)c3ncccc23)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772605952 JIVYTDGWQIESCZ-RTBURBONSA-N 431.492 4.398 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@H]2C[C@@H]1C[C@@H]2CO 1772647508 PTTMCCRHPLLKFL-BFYDXBDKSA-N 443.425 4.284 0 1 IIAF COc1cc(OC)c(C(=O)OCc2c(OC(C)C)ccc3c(C)cc(=O)oc23)cc1OC 1857534111 MLABGCIWPMSOLA-UHFFFAOYSA-N 442.464 4.271 0 1 IIAF O=C(c1c2c(nn1-c1ccccc1)CC[C@H](NCc1ccc(F)cc1)C2)N1CCCCC1 1857557489 OMZGFFVAPHBNDW-NRFANRHFSA-N 432.543 4.285 0 1 IIAF COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N4CC[C@H](O)C4)cc23)CC1 1857609151 SQSASMLYFCBHPV-NRFANRHFSA-N 444.579 4.471 0 1 IIAF CC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)nn2c1 1857614705 JFUZMWQUXZAOOE-UHFFFAOYSA-N 440.847 4.247 0 1 IIAF CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OC)cc1 1911572309 VMUGRGUREPLECM-NBVRZTHBSA-N 436.531 4.242 0 1 IIAF C=C1O[C@@H]([C@@H]2c3c(c(C)c4c(c3OC)OCO4)CCN2C)c2ccc(OC)c(OC)c21 2356369568 YHIGEHDHOQLBHS-PZJWPPBQSA-N 425.481 4.021 0 1 IIAF Cc1cc(=O)c2c(o1)O[C@]1(C)C[C@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]3(C)[C@@H]1C2 2356872501 YZKUFEKNHFVINC-DSEDZNGMSA-N 430.585 4.242 0 1 IIAF Cc1ccc2nc3n(c(=O)c2c1)-c1cc(Cl)ccc1C(=O)N[C@H]3Cc1ccc(O)cc1 61949259 HACXXUOAKOUNSO-FQEVSTJZSA-N 431.879 4.080 0 3 IIAF COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(C)c2)cc1 14971312 QAEDPWRNBZNYSA-DEOSSOPVSA-N 437.584 4.301 0 1 IIAF COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)Nc1cccc(Cl)c1Cl)CC2 28522917 DJTDQOVOQOPRSJ-UHFFFAOYSA-N 435.355 4.348 0 1 IIAF CC(=O)N1CC[C@H](C)c2cc(F)cc(CCN3CCN(c4noc5ccccc45)CC3)c21 28528157 DXQITHRANRYTGO-KRWDZBQOSA-N 436.531 4.192 0 1 IIAF CC(=O)O[C@H](c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1ccccn1)C(C)C 29228660 YVBBPBLEBUGKQF-FQEVSTJZSA-N 447.413 4.454 0 1 IIAF O=C(Nc1ccc(Br)cc1)[C@H]1C(=O)N[C@]23CCCC[C@@H]2[C@H]1c1ccccc1O3 34145232 PVKFLVAXFFRBMI-GZHDQSLTSA-N 441.325 4.196 0 1 IIAF CCN(CCCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 34479297 NGERZXQKWVCCOB-KRWDZBQOSA-N 427.495 4.193 0 1 IIAF O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCNC3CCCCC3)cc(O)c12 40938918 IVTZFBCLGOLHDY-UHFFFAOYSA-N 437.492 4.238 0 1 IIAF CCCCN(CCCC)CCNC(=O)[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(C)C 82082373 FVRDGSWVQPZLOF-FQEVSTJZSA-N 448.633 4.176 0 1 IIAF O=C(OCCc1ccccn1)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085492 YTRVEQRZXQDSKU-IBGZPJMESA-N 441.940 4.249 0 1 IIAF CC[C@H](C)[C@H](Nc1nc(-c2ccc(Br)cc2)cs1)C(=O)NCCOC 82192480 DAXZIAFRICOQOT-LRDDRELGSA-N 426.380 4.162 0 1 IIAF CCOc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NCC(F)(F)F)n2)cc1 82195940 FTMLPYUGPGQEPM-AWEZNQCLSA-N 433.521 4.421 0 1 IIAF COC(=O)c1ccc(OC)c(-c2c(=O)ccn3nc(Oc4ccc(F)cc4F)ccc23)c1 84741097 TWNBTPCBVWGARD-UHFFFAOYSA-N 438.386 4.227 0 1 IIAF CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CC5)c4n3)cc2)CC1 95578682 WABPITVYBFPGOY-UHFFFAOYSA-N 440.555 4.400 0 1 IIAF COc1ccc(CN2CCN([C@@H](c3cccc(OC)c3)[C@@H](O)c3ccccc3)CC2)cc1 169327152 JUMRENKNQJNWDI-SVBPBHIXSA-N 432.564 4.296 0 1 IIAF O=c1nc2scc(-c3ccc(OCCN4CCCCC4)cc3)n2nc1Cc1ccccc1 169341232 FCFCVXMDEAVYNW-UHFFFAOYSA-N 446.576 4.274 0 1 IIAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)C[C@@H]2CCCC[C@@H]21 586957687 DIBODENIYOMWIV-RCBQFDQVSA-N 434.924 4.445 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c(C[C@H]3CC(=O)Oc4cccc(Br)c43)nc2c1 587004534 WCSQNLYGMDYQFY-VIFPVBQESA-N 449.688 4.401 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3ccc([C@H](N)N=O)cc3[nH]2)[C@H]1c1ccccc1Cl 587063645 YBPIKTDYWQWCKS-IWMITWMQSA-N 441.919 4.034 0 1 IIAF FC(Br)(Br)c1nc2ccc(I)cc2[nH]1 587087846 WPGLXFGBNKYVIB-UHFFFAOYSA-N 433.844 4.037 0 1 IIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(C)ccc(C)c5[nH]4)nc3n2)cn1 587127794 AWWSQOGEQYPFQB-UHFFFAOYSA-N 436.470 4.224 0 1 IIAF COC(=O)c1cc2[nH]c([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)nc2cc1OC 587198347 YYPMKKGUIVIMLY-FQEVSTJZSA-N 425.485 4.324 0 1 IIAF COc1ccc([C@H](O)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587440886 DEANXTVDHJBECS-QGUKFAFCSA-N 432.472 4.089 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1N1CCN(C(=O)OCC)CC1)CC2=O 587474223 FQUKOEBFHFNSLS-QHCPKHFHSA-N 438.524 4.330 0 1 IIAF CN1CCN(c2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587595140 OWMZWLVSNDSCDC-JYFHCDHNSA-N 430.504 4.021 0 1 IIAF CCOc1ccc(-c2nn(-c3ccnc(SC)n3)c(=O)c3ccccc23)cc1OCC 587671601 VAAFNOJSIODGDC-UHFFFAOYSA-N 434.521 4.362 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CC[C@@H]2F)N1 587737897 IBZAVGWNQGXLEN-XNPNBVRTSA-N 431.321 4.297 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC(N)=O)c3ccccc23)N1 587755258 HHHAPRQIUGRUBG-LAJNKCICSA-N 430.321 4.042 0 1 IIAF COCCOc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587792936 MAHSFFVISGPTSL-ZSEKCTLFSA-N 438.337 4.420 0 1 IIAF COc1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 653688549 PPDZYCMHFRFCGS-ISKFKSNPSA-N 435.476 4.257 0 1 IIAF C[C@H]1C[C@@H](C)N(Cc2ccccc2)C[C@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962976831 OOWCSDULHMKSNW-YDSUOOOFSA-N 434.914 4.343 0 1 IIAF COc1ccc(-c2nc3cc(C)ccn3c2[C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963016094 CGWYEIDBAYSXRY-QYBDOPJKSA-N 438.531 4.461 0 1 IIAF Cn1ncc(Cl)c1-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)c1 1857543417 YHINZNSUFMIUDM-DOTOQJQBSA-N 435.380 4.331 0 1 IIAF CCCc1nn(C)c2c(NC(C)C)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12 1857571150 BPNDMTSGBREEKR-ZHACJKMWSA-N 425.533 4.332 0 1 IIAF CC(=CC[C@@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)C=C[C@H](O)C=C(Cl)CCO)N1)C(=O)O 2356306326 AASNHMKFRLWUOJ-CCDLARDFSA-N 425.997 4.147 0 1 IIAF Cc1cc(O)c(C)c2c1Oc1c(COC[C@@H]3C(=O)CC[C@H]3C)c(O)cc(C)c1C(=O)O2 2356324695 TTWOOCZWNZORKF-ABAIWWIYSA-N 426.465 4.480 0 1 IIAF CN(C(=O)c1ccc(NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1)C1CCCC1 61958616 TWANTQBXMAJCGI-GOSISDBHSA-N 429.561 4.287 0 3 IIAF Cc1cc(F)ccc1-c1nc(N(C(N)=O)c2c(F)cc(F)cc2F)c2ncn(C)c2n1 13488573 KGGLESMVOSVNSU-UHFFFAOYSA-N 430.365 4.112 0 1 IIAF CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12 13763709 KZMAVTMLFFMUKF-UHFFFAOYSA-N 425.536 4.097 0 1 IIAF COc1cccc2c1ccc(=O)n2CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 13803896 UPMTXQBFGGSRSD-UHFFFAOYSA-N 445.485 4.241 0 1 IIAF O=C1N(CCC2CCN(C[C@@H]3COc4ccccc4O3)CC2)CCN1c1ccc(F)cc1 13813755 CUKKDSZGDDPEQR-JOCHJYFZSA-N 439.531 4.010 0 1 IIAF CC(C)(C)NC(=O)O[C@@H](CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1 27884360 SSRDZEGALCDRTC-QFIPXVFZSA-N 441.547 4.114 0 1 IIAF CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(C)C)N1C(=O)c1ccc(C(F)(F)F)cc1 28127455 QKZDPIGEJREHMZ-FTRWYGJKSA-N 429.435 4.146 0 1 IIAF CN1CCN(Cc2cccc(-c3cc(NCCCn4ccnc4)c4ccccc4n3)c2)CC1 28246848 STQGDTJVPDFSBX-UHFFFAOYSA-N 440.595 4.348 0 1 IIAF COc1cc(Nc2ncc3ccn(-c4ccccc4NC(C)=O)c3n2)cc(OC)c1OC 40763357 QCGGZHIQTVWMHV-UHFFFAOYSA-N 433.468 4.148 0 1 IIAF C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1cc(CO)ccc1Cl 43011092 MKCSHXFWWQHKCX-GFCCVEGCSA-N 427.913 4.447 0 1 IIAF Cc1ccc(N2CCN(CCNCc3ccc(F)cc3)[C@@H](Cc3ccc(O)cc3)C2)cc1 58482665 LEOGWKYQXPWXHU-SANMLTNESA-N 433.571 4.363 0 1 IIAF Cc1ccc([C@H]2C(c3ccccc3)=NN(c3ccccc3)C23C(=O)OC(C)(C)OC3=O)o1 64521348 XMAAEPWCNIZGLB-FQEVSTJZSA-N 430.460 4.171 0 1 IIAF CCCCNC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC1(CCCCC1)O2 82181182 XRUYBXUIGGTTBH-QFIPXVFZSA-N 441.616 4.345 0 1 IIAF Fc1ccc(CNc2ncnc3c2nc(-c2cccnc2)n3CCc2ccccn2)cc1 82185627 VULNVCFSEQYSHV-UHFFFAOYSA-N 425.471 4.277 0 1 IIAF CC[C@@H]1Cn2c(c(NCCC(C)(C)C)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207999 QSLHECUHHPGOJV-CQSZACIVSA-N 439.387 4.417 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCc1ccccc1F 82213133 AIVCABLQMMXQNQ-PFIJPAEBSA-N 430.564 4.017 0 1 IIAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1Cc1ccccc1)[C@@H](c1ccccc1)CN2 82224362 POMUSPODHBVLGR-JOCHJYFZSA-N 430.552 4.065 0 1 IIAF OC[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]2CN(Cc3ccncc3)CCCCN12 95874502 DHRZOFWSMUHDRO-GMQQYTKMSA-N 431.555 4.312 0 1 IIAF O=S(=O)(Cc1ccccc1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(/C=C/c2ccccc2)cc1 100088728 HMNJXELYXUQTOD-LLHQILSISA-N 430.573 4.127 0 1 IIAF Cc1ccc2c(c1)[C@@H]1C[C@@](C)(O2)N(c2cccc(C(=O)NCc3ccccn3)c2)C(=O)N1 101380482 LJQSSVDZYSBLGB-SQJMNOBHSA-N 428.492 4.090 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccccc1Cl 203327151 MRFAAFGRBFREKJ-SFHVURJKSA-N 428.847 4.496 0 1 IIAF CC(=O)N[C@@H](Cc1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccc(Br)cc1 586983995 BKJRRGNHRIKSMZ-LBPRGKRZSA-N 428.117 4.447 0 1 IIAF C=CC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3[nH]2)cc1 587243603 FZQQCQFBUYGWAE-UHFFFAOYSA-N 448.504 4.164 0 1 IIAF CC(=O)OC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517823 VWWAARZKGVXZEM-CJAUYULYSA-N 443.540 4.090 0 1 IIAF Cc1cccc(C(=O)N2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)c1 587582697 NKLKUIDELSKFOF-QFIPXVFZSA-N 429.472 4.337 0 1 IIAF COc1ccc(Br)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587677191 HILKTRQZUYTLDA-ANRSDYALSA-N 430.115 4.378 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805461 FNMMIEQBPHABDT-YEJXKQKISA-N 436.321 4.328 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(N2CCOCC2)nc1 587860436 WGEPOUMCGUABEV-UHFFFAOYSA-N 447.322 4.176 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1cc(Br)c(C)n1 587861889 XMVIAGBIZYYNAQ-UHFFFAOYSA-N 443.223 4.185 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 587863173 DNCKBNOKCOITRL-CYBMUJFWSA-N 439.434 4.475 0 1 IIAF COC(=O)CC1=Nc2ccccc2NC(S[C@@H](C)C(=O)NCc2cccc(OC)c2)=C1 618016509 QZYSYQWGZZCIMI-HNNXBMFYSA-N 439.537 4.036 0 1 IIAF CCCCc1nnc(-c2ccc([C@@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cc2)o1 963228953 OZVJZTVRMCUDKS-GMAHTHKFSA-N 428.492 4.316 0 1 IIAF C[C@@H](c1cc(-c2cc(F)cc(F)c2)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772627997 XQSHKHSTIUTDAQ-LAJNKCICSA-N 432.377 4.181 0 1 IIAF CN1CCC(SC(=S)NCCCCNC(=O)OCc2ccccc2Cl)CC1 1857563712 CBXNXRROQHXEIR-UHFFFAOYSA-N 430.039 4.048 0 1 IIAF COc1ccc(N(CCCN)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)c(F)c1OC 1857611601 CUBAZNHGVJBFOJ-UHFFFAOYSA-N 444.503 4.031 0 1 IIAF C[C@@H]1CN[C@@H]2[C@@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 2356495651 ZHFCFFSSVSIEIR-SRDUQSLHSA-N 431.661 4.338 0 1 IIAF CCN(CC)C(=O)C[C@H](c1ccc(OC)cc1)c1c(OC)cc(OC)c2ccc(=O)oc12 13661389 IMCQNTXXBVVXSJ-LJQANCHMSA-N 439.508 4.209 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCc1ccccc1N 4080151 XJPDQUSCFNXXBG-NOZRDPDXSA-N 445.519 4.084 0 1 IIAF COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2[C@@H]1CCN(Cc2ccccc2)C1 8017528 LNTNRHUSWAHDTG-JOCHJYFZSA-N 442.567 4.307 0 1 IIAF COc1ccccc1N(C)C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1 27554933 RNHSLEBLOLOTRS-GOSISDBHSA-N 430.976 4.017 0 1 IIAF O[C@@](CNCc1ccc(C(F)(F)F)cc1)(Cn1cncn1)c1ccc(Cl)cc1Cl 29040350 MTLPLSBPVYTCDI-SFHVURJKSA-N 445.272 4.281 0 1 IIAF CC(C)C[C@@H](c1c(O)cc(O)c(C(=O)C(C)C)c1O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O 31159293 HSRJFQIALKITBQ-ZDUSSCGKSA-N 446.540 4.161 0 1 IIAF biogenic C[C@@H](C(=O)NCC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1 38349153 WATBTFKUISZCGK-QGZVFWFLSA-N 440.540 4.249 0 1 IIAF CC(C)COc1ccc(CN2CC3(CCN(C(=O)Cc4n[nH]c5ccccc45)CC3)C2)cc1 84668675 XRAFRUABFQKXNA-UHFFFAOYSA-N 446.595 4.265 0 1 IIAF CCOC(=O)[C@@H](C)Sc1nc2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2s1 103204906 GABADMKQGUKQIQ-SNVBAGLBSA-N 434.514 4.223 0 1 IIAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H]([C@@H](C)c1ccc(Cl)cc1)NCC2 117345133 CDJZSSOSGZCBKM-KSFYIVLOSA-N 437.005 4.039 0 1 IIAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc([C@]4(O)CCCOC4)ccc3Cl)nnc12 145967879 KOQJUTZWZQBBON-QHCPKHFHSA-N 435.915 4.177 0 1 IIAF Cc1nc([C@](C)(NC(=O)c2cc(OCC(F)(F)F)c(C3(F)CCC3)cn2)C2CC2)no1 146256800 SDJCKOQUBVCDGN-GOSISDBHSA-N 442.413 4.118 0 1 IIAF Cc1nnc(CNC(=O)c2cn(C3CCC3)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)o1 149812345 SEFKEGOJEMWYGK-UHFFFAOYSA-N 446.429 4.189 0 1 IIAF COc1cc([C@H]2NC(=O)N=C(C)[C@@H]2C(=O)OCCSC)ccc1OCc1ccccc1 169729911 RBBAFBCMFRVOLB-LEWJYISDSA-N 442.537 4.022 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Cl)cnc3[nH]2)C[C@@H](C)O1 586969034 RZHFTQPLHAFKDR-BETUJISGSA-N 440.960 4.460 0 1 IIAF COc1cc(Br)c([C@H](N)c2nc3c(Cl)c(Cl)cnc3[nH]2)cc1OC 586974668 FUQUXKQTVPKPJD-LBPRGKRZSA-N 432.105 4.093 0 1 IIAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(I)cc4[nH]3)cc2N1 587123239 HGPADSYZXGVMEP-JMCQJSRRSA-N 447.202 4.339 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cnncc2[nH]1 587141943 FLODJTGKBDVXCJ-SJCJKPOMSA-N 433.871 4.275 0 1 IIAF CN(C)CCOc1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1 587182220 BXLZWFSRKZORRK-UHFFFAOYSA-N 441.700 4.428 0 1 IIAF O=C(Cc1ccccc1)NCCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587228760 QYBCJCJYZAYSID-UHFFFAOYSA-N 426.236 4.246 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)c(F)c1)O2 587385468 OGMXMYUJKLCNMB-QHCPKHFHSA-N 443.471 4.168 0 1 IIAF COc1cc2c3c(c1)O[C@H](/C(=C/N(C)C)c1ncc(C(F)(F)F)cc1Cl)[C@@H](C2)C3=O 587419960 DNVPLLCWLDCQFN-ARHCSYLDSA-N 438.833 4.481 0 1 IIAF CCOC(=O)C(C)(C)[C@@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587704992 KGNXLTBSCYMDNK-ABKXIKBNSA-N 426.248 4.469 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2cccnc2)N1 587705874 NXNUZPMZDQADPS-BMLIUANNSA-N 431.227 4.283 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587805579 HSPXPVSPWOELFY-JLCFBVMHSA-N 448.332 4.115 0 1 IIAF COc1ccc(CCC(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc1OC 653825402 NMHCJWRAYBCUEC-QFIPXVFZSA-N 438.476 4.068 0 1 IIAF COc1cc([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)ccc1OCC(=O)N1CCCCC1 963095000 BXBDZRWRZZYTBG-FNZWTVRRSA-N 438.543 4.336 0 1 IIAF O=C(NCc1ccncc1)c1cc([C@@]2(C3CC3)c3ccc(F)cc3C[C@@H]3CCCN32)c[nH]1 963103285 KXWBFHGLICARDG-NVQXNPDNSA-N 430.527 4.153 0 1 IIAF CC(C)Nc1nc2c(nc1N1CCC([C@H](F)c3ccc(F)cc3F)CC1)CN(C)CC2 1772578780 OLJCDRLYVMFDIN-NRFANRHFSA-N 433.522 4.490 0 1 IIAF CCOc1ccc(Cl)cc1[C@@H](C)NC(=O)N(C)S(=O)(=O)c1ccc(Cl)cc1 1857749801 ALBZMGWKEGYNKI-GFCCVEGCSA-N 431.341 4.483 0 1 IIAF CC(C)CCn1cnc2c(Nc3ccc(Cl)cc3)[nH]c(=N[C@H]3CC[C@H](N)CC3)nc21 1857757167 ZSOHVWILRHPULK-SAABIXHNSA-N 427.984 4.373 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCC[C@@](O)(CO)O2 2356378966 YYHKEZLLHMMPDQ-NQOCHMSJSA-N 446.628 4.149 0 1 IIAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCC[C@@](O)(CO)O2 2356378969 YYHKEZLLHMMPDQ-RCQJCFFQSA-N 446.628 4.149 0 1 IIAF O=C(NC1CCCCC1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NCc1ccc(-c2ccccc2)cc1 2356857989 SOQVWVGBTLTKDO-ZGFBMJKBSA-N 436.552 4.037 0 1 IIAF CN(CCOCCNC(=S)Nc1ccc(OC(F)(F)F)cc1)Cc1ccccc1 13742427 RTBUCTZBKMKWAW-UHFFFAOYSA-N 427.492 4.020 0 1 IIAF COc1ccc(C(F)(F)F)cc1[C@H]1COC[C@]2(C1)OCCN[C@H]2c1ccc(F)cc1 26566569 FPUVUFYSZBNZLU-NQERJWCQSA-N 425.422 4.457 0 1 IIAF O=C(O)Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O 26567572 VZFHCXZFFDPNDX-DHIUTWEWSA-N 445.515 4.445 0 1 IIAF COc1ccc(-c2ncc(C(=O)c3ccc(F)cc3)n2S(=O)(=O)c2ccccc2)cc1 64526385 ARUVAXDUNDDTMY-UHFFFAOYSA-N 436.464 4.166 0 1 IIAF C[C@@H](CO)C1=C2[C@H]3C[C@H](O)C(COC(=O)c4ccccc4)=C[C@H](O)[C@]3(C)CC[C@@]2(C)CC1 72109829 QZEMMWXYJUKIBS-GIXUWZPISA-N 440.580 4.037 0 1 IIAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2ccccc2)c1 103271402 SPNQCCDFUJMDJM-UHFFFAOYSA-N 438.487 4.138 0 1 IIAF O=S(=O)(c1cc(Cl)c2oc3c(c2c1)CNCC3)c1ccccc1OC(F)(F)F 147902863 MLKDNTJOCXVETP-UHFFFAOYSA-N 431.819 4.463 0 1 IIAF Cc1cccc(-n2nc(NC(=O)[C@H]3CNC(=O)C3)cc2-c2cccc(CC(F)(F)F)c2)c1 169707060 NTQQMVOXZRZGHU-QGZVFWFLSA-N 442.441 4.027 0 1 IIAF CC1=Nc2ccnn2[C@@H](c2ccc(C)c(C)c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720866 NVHOYFNDBYEKCM-DQEYMECFSA-N 445.542 4.299 0 1 IIAF COc1cc([C@@H]2Oc3c(OC)cc(CCCOC(=O)CC(C)C)cc3[C@H]2CO)ccc1O 206608898 SNXURUZEBBREMM-DVECYGJZSA-N 444.524 4.141 0 1 IIAF O=C1C[C@]2(C(=O)Nc3ccc(C(F)(F)F)cc32)c2cnn(Cc3ccc(Cl)cc3)c2N1 299857416 CVCZDKDHGFPLQI-HXUWFJFHSA-N 446.816 4.184 0 1 IIAF O=C(O)C1=COc2ccc(F)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587336398 QEULNKMZDPJWTL-QPPBQGQZSA-N 436.366 4.286 0 1 IIAF COc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1 587598854 CACVTYDWCVHLQI-WIOPSUGQSA-N 434.444 4.431 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602436 XRGJBEQAFGITCS-BPLCPZIWSA-N 432.428 4.220 0 1 IIAF Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(Cl)nc12 587702128 DCCSDKFFHJCYGT-HWPZZCPQSA-N 436.712 4.182 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCCn3ccnc3)c2)N1 587751846 BDRRNZKOKPQWLD-SZNDQCEHSA-N 430.321 4.487 0 1 IIAF CCNC(=O)c1c(C)sc2nc([C@@H](C)c3cccc(C(F)(F)F)c3F)cc(=O)n12 653850712 XVXXBLCNXUKTRD-VIFPVBQESA-N 427.423 4.124 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)N4CCOCC4)C=C3C)[nH]c2c1 2356639759 CJDBWONADQIXSF-IRFCIJBXSA-N 440.588 4.010 0 1 IIAF Cc1ccc(C)c(CC(=O)N2CCC[C@@H](c3cc(C(=O)NCc4ccccc4)no3)C2)c1 61908531 LTXHRPFGRPIYHF-OAQYLSRUSA-N 431.536 4.170 0 3 IIAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CC2)C(=O)N1CCC1=CCCCC1 72104185 PGFDTCSAJMJFSA-NRFANRHFSA-N 443.632 4.314 0 3 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 772998 NQDRANCJYOFERL-MJGOQNOKSA-N 439.314 4.359 0 1 IIAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)NCCCN1CCCC1=O 4214917 UBZSSOKZZKCMPN-DNQXCXABSA-N 443.588 4.228 0 1 IIAF COc1cc2c(cc1OC)CN(CCn1c(-c3ccccc3)nc3ccccc3c1=O)CC2 13438270 YNBCNARTMALJEM-UHFFFAOYSA-N 441.531 4.139 0 1 IIAF C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 13582112 XTAHWZGDBTVOMU-CBHFXPLJSA-N 442.662 4.281 0 1 IIAF in-vitro CCCCCN1CC(=O)N2[C@@H](c3ccccc3OCC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15953928 ZKKGOKHZPTYVOE-GJZUVCINSA-N 445.563 4.442 0 1 IIAF biogenic COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccnc2Cl)[C@H]1c1cccs1 20508193 NUNMGLFSLFCQFK-RTBURBONSA-N 441.940 4.362 0 1 IIAF COc1ccc(C[C@@H]2NCCc3c2[nH]c2ccc(I)cc32)cc1OC 26670182 GSXWLZYYQQKDSG-KRWDZBQOSA-N 448.304 4.219 0 1 IIAF COc1ccc2nccc([C@@H]3CN(CCCNCc4cc5ccccc5[nH]4)C(=O)O3)c2c1 28892349 AQOIKSICNYLNIQ-DEOSSOPVSA-N 430.508 4.398 0 1 IIAF O=C(NCCc1c[nH]c2ccccc12)c1cccn2c(=O)c3c4c(sc3nc12)CCCC4 34858156 UHJMHQXLEYJQQA-UHFFFAOYSA-N 442.544 4.242 0 1 IIAF OC[C@H]1CCCN1Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 66111972 TYTSMIBSPRJKRV-MRXNPFEDSA-N 447.004 4.197 0 1 IIAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1CC1CCCCC1)[C@H](c1ccccc1)CN2 82224449 FSGQYHBSNQUPLS-QFIPXVFZSA-N 448.542 4.356 0 1 IIAF Cc1ccccc1-n1c(Cn2nc(Cl)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88345998 MYCGXQZHEHMVGO-UHFFFAOYSA-N 430.899 4.031 0 1 IIAF CCc1ccc(OCCOC[C@H](O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1 103254502 AMEDVSCGAATJQW-HSZRJFAPSA-N 440.628 4.125 0 1 IIAF CN1Cc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cccc43)cc2NC1=O 143368386 SROHQOZEBNIKSZ-QGZVFWFLSA-N 434.418 4.126 0 1 IIAF Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H]2CO[C@](C)(C(=O)O)OC2)cc1 168861831 QJSMCQQAUANXCW-KJDSRRNHSA-N 437.492 4.278 0 1 IIAF O=C(NC[C@H]1CCCO1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 169354388 DBRZLZGTFINYHF-MGPQQGTHSA-N 446.832 4.245 0 1 IIAF Cc1ccccc1[C@@]1(O)CCCC[C@H]1N1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1 169361261 YOPNTSIGLQHKEH-OASJLCFRSA-N 436.571 4.260 0 1 IIAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@]1(O)c1ccccc1F)CC2 195203392 ZIAARSYQGHGCKV-HNVPCBRESA-N 440.534 4.091 0 1 IIAF Nc1n[nH]c2cc(-c3ccc(NS(=O)(=O)c4ccc(Br)s4)cc3)ccc12 299821124 JYACJGJNMOFRNJ-UHFFFAOYSA-N 449.355 4.437 0 1 IIAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C[C@@H](N1C(=O)c2ccccc2C1=O)CC3 586988711 WXOPDLQZFAVZSG-AWEZNQCLSA-N 446.462 4.305 0 1 IIAF CNc1c(F)cccc1-c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587135507 FBROKUFVNWLYPW-UHFFFAOYSA-N 426.473 4.220 0 1 IIAF COC(=O)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2n1 587166010 PIIJENKLWDNICS-UHFFFAOYSA-N 442.454 4.221 0 1 IIAF COc1cc2c(cc1OC)[C@]1(C[C@H]2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329894 AVWGHACUEAZDLQ-NIDLKEISSA-N 435.451 4.206 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(Cl)c(I)c1O)[C@@H](C2)C3=O 587429350 UJUDIURQFIQLKV-DYZYQPBXSA-N 442.636 4.148 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)C(F)F)c(OC)c1)CC2=O 587465676 JMAXJCHIAORJQC-NRFANRHFSA-N 440.464 4.230 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(O)c(Br)cc1O 587541364 UAORGQMFDYIWQW-YLJYHZDGSA-N 429.222 4.269 0 1 IIAF COc1ccc(Br)nc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547215 PZXMBDNBCUKUMV-OXJNMPFZSA-N 428.238 4.261 0 1 IIAF Cn1nccc1C(=O)Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587584242 ZCBZOGAFCINZBD-XUZZJYLKSA-N 442.427 4.048 0 1 IIAF CC(=O)Nc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587739542 ANKLTMGLMFHBBC-QKVFXAPYSA-N 449.320 4.189 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H](C(=O)C(=O)O)[C@H]1CC[C@@]2(C)C1(C)C 587830246 UVMBPQNFROFRGI-RZHWOMHZSA-N 438.337 4.044 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3cccc(OCC(F)(F)F)c3)N12 962676983 YRJZYYPFOCAUAS-UGKGYDQZSA-N 430.426 4.364 0 1 IIAF COc1ccc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1OC(C)=O 962948379 AENPXJLQHAWXHP-OAQYLSRUSA-N 435.442 4.380 0 1 IIAF CC(C)(C)OC(=O)N1CCO[C@@H]([C@]2(C)c3ccsc3CCN2Cc2cccnc2)C1 963018664 XMOZQKARERVRJQ-OFNKIYASSA-N 429.586 4.053 0 1 IIAF CCOC(=O)[C@@H]1CCOc2ccccc2[C@@]12c1cccc(Br)c1CCN2C 963270310 OSFDZRVMDRZDKL-AVRDEDQJSA-N 430.342 4.142 0 1 IIAF Cc1cc2c(cc1O)[C@@](C)(c1ccc(C(F)(F)F)cc1Br)N[C@H](C(=O)O)C2 963505946 CSGKLAMKRKEECX-MAUKXSAKSA-N 444.247 4.344 0 1 IIAF O=C(NC[C@@H](O)C(F)(F)F)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772646633 CBIXCODZECJHGO-OAHLLOKOSA-N 445.319 4.094 0 1 IIAF COc1ccc(-c2nc3ccccc3n2Cc2nnc(S)n2CCN2CCCCC2)cc1 1857611617 GUPIILJHUXABJR-UHFFFAOYSA-N 448.596 4.126 0 1 IIAF CC(C)CCn1cnc2c(Nc3cccc(Cl)c3)[nH]c(=N[C@H]3CC[C@H](N)CC3)nc21 1857753165 BTTQBEBOAWSMQZ-QAQDUYKDSA-N 427.984 4.373 0 1 IIAF COC(=O)[C@@H]1[C@H]2C=C[C@@H](C23CC3)[C@@]1(C(=O)OC)[C@@H](Cc1ccccc1)C(=O)c1ccccc1 2356375026 NKOFBPVTMZUYHB-VJRPEKQHSA-N 444.527 4.273 0 1 IIAF COc1ccc(CNC(=O)c2cccc3c(-c4cccc(C(N)=O)c4)coc23)cc1OC 61905042 XGBPBUCMMRLUBD-UHFFFAOYSA-N 430.460 4.146 0 3 IIAF Cc1ccc(S(=O)(=O)N(C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 975610 OJFMUQSBPCFBCM-UHFFFAOYSA-N 427.366 4.132 0 1 IIAF CN1c2ccccc2N(C)C23N(C)c4ccccc4N(C)C12N(C)c1ccccc1N3C 5549804 UIRDUSIKQUGNKG-UHFFFAOYSA-N 426.568 4.053 0 1 IIAF COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1NC(=O)[C@@H](N)Cc1ccccc1 13493212 YZAVTYZJEWCRAJ-GWQNQTGSSA-N 446.503 4.111 0 1 IIAF CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4O)c(=O)c3c1O)C[C@@H](O)C(C)(C)O2 14618660 VQBGDCHSWUNTQC-LJQANCHMSA-N 438.476 4.160 0 1 IIAF biogenic,in-vitro CCN(CC)CCNC(=O)c1ccc(Cl)c(NC(=O)COc2ccc(Cl)cc2)c1 26012397 DZSKHWVNWGCISW-UHFFFAOYSA-N 438.355 4.083 0 1 IIAF O=C1CCCN1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26670828 YWYGXPHDDJVFRM-UPVQGACJSA-N 441.978 4.296 0 1 IIAF COc1ccc(CCN2C=CC=C3C2=Nc2cc(Cl)ccc2N(C)S3(=O)=O)cc1 28638501 GVYNKZGOINPSCC-UHFFFAOYSA-N 429.929 4.114 0 1 IIAF CCN(CCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 28766409 BQVMKOAOFHPSKL-OAQYLSRUSA-N 427.541 4.139 0 1 IIAF COc1cccc(CN2C[C@@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)c1 40861791 MBDYMUQZVVFDSM-JOCHJYFZSA-N 446.341 4.273 0 1 IIAF CC(=O)Nc1ccc(Cc2noc(CCC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1 40916369 ZVUANOFACNQLHS-UHFFFAOYSA-N 432.402 4.209 0 1 IIAF COc1cc([C@H]2CC(c3cccc(Br)c3)=NN2C(C)=O)cc(OC)c1OC 64460123 SZRVVNZEJHWCFG-QGZVFWFLSA-N 433.302 4.173 0 1 IIAF CC(C)N1CCC[C@H](COC(=O)c2ccccc2N2C(=O)C[C@H](Cc3ccccc3)C2=O)C1 73198375 OEGVJZFGLYQAFE-VXKWHMMOSA-N 448.563 4.086 0 1 IIAF CC[C@H](C)[C@H](Nc1nc(-c2cccc(Br)c2)cs1)C(=O)NCCOC 82192482 NRYHDRMPEACVTF-LRDDRELGSA-N 426.380 4.162 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1 84708995 OPWYDQPIOWOAOA-HNNXBMFYSA-N 444.929 4.383 0 1 IIAF CCOc1ccc2c(c1OC)CCN(c1ccc(C(=O)Nc3cccc(OC)c3)cn1)C2 95592500 BNCHEOUTTAPLLT-UHFFFAOYSA-N 433.508 4.313 0 1 IIAF O=C(C1CCCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95873186 VCQGSBPJXFZGLC-KKUQBAQOSA-N 436.571 4.434 0 1 IIAF C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CN3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 95912240 FBBNBCYJERUAGT-VCUHZSQTSA-N 431.661 4.338 0 1 IIAF biogenic,in-vitro CC(C)CNc1nc(Br)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 113137666 LHLXOJOMKSLWCN-UHFFFAOYSA-N 428.334 4.119 0 1 IIAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(OCc3ccccc3)cc2)c1 114077971 QFRKZOVMPPMBKQ-UHFFFAOYSA-N 441.535 4.034 0 1 IIAF CC1(C)c2[nH]nc(Nc3ncnc4sccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1 117596983 AUEJJEQMGQCKCW-DOTOQJQBSA-N 445.552 4.474 0 1 IIAF CCC[C@H](C)COc1ccc([C@H](CNC[C@H](C)N)NC(=O)[C@@H](C)c2ccccc2)cc1 145098328 GTTKLEBZPYVCSG-UKDJSQQHSA-N 425.617 4.399 0 1 IIAF Cc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)c(C)c1CC(=O)O 169704037 LQAOAEVIQLIVEK-UHFFFAOYSA-N 433.295 4.129 0 1 IIAF Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1 218660756 FLOQLFHUIOTUTO-KSSFIOAISA-N 444.816 4.316 0 1 IIAF COc1cc(CNc2ccc3ncc(-c4ccc(N(C)C)cc4)n3n2)cc(OC)c1OC 223806124 UEJFRGHNNATOBC-UHFFFAOYSA-N 433.512 4.100 0 1 IIAF C[C@@H](Oc1cc(F)c(C(=O)NS(C)(=O)=O)cc1Cl)C12CC3CC(CC(C3)C1)C2 225226722 BHYAGNSZYJRSTF-JIEKGTPASA-N 429.941 4.152 0 1 IIAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586943919 BZGXBQIXYSNNOJ-UHFFFAOYSA-N 441.353 4.218 0 1 IIAF O=C1C[C@H](Cc2nc3ccc(Br)nc3[nH]2)c2c(Br)cccc2O1 587001932 BBHSGZZBWIKELS-QMMMGPOBSA-N 437.091 4.118 0 1 IIAF C=CC(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)cc1 587243257 AICQRUKNXDYUSN-UHFFFAOYSA-N 448.504 4.164 0 1 IIAF Nc1cc(C(=O)O)ccc1Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587249352 IYYRTGMPPSRXSB-UHFFFAOYSA-N 430.180 4.095 0 1 IIAF C[C@@]1(c2ncc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587323496 KRADMBYYURIJGI-YLJYHZDGSA-N 429.245 4.358 0 1 IIAF COC(=O)[C@H]1Cc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2[C@@H]1C(=O)OC 587363792 VMCQRBPFXODZSW-OXJNMPFZSA-N 431.444 4.259 0 1 IIAF COc1cc2c3c(c1)O[C@]1(c4cc(Br)ccc4CC14CCOCC4)[C@@H](C2)C3=O 587417095 INADXMDQHBUNAU-FDDCHVKYSA-N 441.321 4.454 0 1 IIAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Br)cn1 587547208 PYGAKTRNIBGMNC-XLIONFOSSA-N 428.238 4.261 0 1 IIAF COC(=O)c1cccc2c1c([C@@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)cn2C 587580363 XIZXSVIFUINUEJ-QPPBQGQZSA-N 429.428 4.373 0 1 IIAF Cc1nc(N)sc1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611755 JNDWZVSRBVQTBD-CYFREDJKSA-N 430.485 4.645 0 1 IIAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587700439 BEEKLZYYKYRQEX-HUTHGQBESA-N 448.258 4.195 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(N3CCN(C)CC3)c2)N1 587722234 XOTPVPJLYNXYGJ-ASSNKEHSSA-N 436.344 4.103 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc([C@H](C)Cc3ccc(OC)c(OC)c3)[nH]c2c1 587926280 MHTDKDKXINBTMM-OAHLLOKOSA-N 431.558 4.005 0 1 IIAF O=C(O)c1csc([C@H]2CC[C@H]3[C@H](C[C@@H](O)[C@@H]3/C=C/CCCOc3ccccc3)O2)n1 653905756 OACWFSQWEUEBBE-HYXNAZNSSA-N 429.538 4.474 0 1 IIAF NC(=O)N1CCc2sccc2[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2 962714704 VKWKWWNTEXSZJH-HSZRJFAPSA-N 444.516 4.356 0 1 IIAF Cc1cc(C)c(NC(=O)C[C@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)c1 962971279 HOEWXHKIPJQNHB-ZHRRBRCNSA-N 436.886 4.386 0 1 IIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)C(C)(C)O 962994740 NSTXONUUNVWXRC-XMMPIXPASA-N 445.943 4.001 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@H](NC[C@H]1CCOC1)CC3 1772579968 ZNKMHMLBNMJKGE-YLJYHZDGSA-N 445.588 4.143 0 1 IIAF CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4cccc(Cl)c4)ccc3C)CC2)ncn1 1772616008 LVGJZXXOTWAVFW-UHFFFAOYSA-N 435.915 4.403 0 1 IIAF Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc2ccc(Cl)cc2s1 1857569072 DOEAKPFGOMAYSQ-UHFFFAOYSA-N 446.945 4.183 0 1 IIAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@@H]2[C@H]1O 2356589087 SBOAWQIEPWARTC-RRPZFETJSA-N 446.607 4.298 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@H](O)[C@@H]32)C(C)(C)[C@H]1OC(=O)C(C)=CCC 2356598377 OFSKLNUEVQSAIH-APNFLHIESA-N 446.584 4.480 0 1 IIAF CCCCc1ccc(S(=O)(=O)N[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2C)cc1 206042390 OJPUMUZFIPFYJX-CMCISMSHSA-N 432.630 4.267 0 3 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)NCCc2ccccc2F)cc1 770219 AEUGEJXZSUQTOH-JTHBVZDNSA-N 437.540 4.404 0 1 IIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@H](C)C(=O)NCc3cccc(OC)c3)c21 8605329 MLHMMEGKFPWOSY-GOSISDBHSA-N 444.535 4.079 0 1 IIAF CC[C@H](Cc1cc(F)c(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O 40380413 PQGSGRHMFZFYPG-CYBMUJFWSA-N 427.394 4.436 0 1 IIAF O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1 59114247 WZHAQWFZACLGKI-UHFFFAOYSA-N 431.580 4.120 0 1 IIAF O=C(Cc1cnn(-c2ccc(F)cc2)c1Br)NCc1ccc(F)cc1Cl 95565058 XNAMADPTGGDFFG-UHFFFAOYSA-N 440.675 4.425 0 1 IIAF COc1ccccc1OCCN1CCO[C@H](COc2cccc3[nH]c4ccccc4c23)C1 96939977 HTPOPBPYZIZUSR-IBGZPJMESA-N 432.520 4.488 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@@H](C)CN(C)C 104231859 ZVIAFKKIJDSLDZ-VVMVZBAXSA-N 437.584 4.367 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C 115791429 UNYXRNUZCSNQSF-BSWQBHCVSA-N 428.573 4.233 0 1 IIAF CCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1F 142170284 KACRPRKPRFHOMZ-LFYBBSHMSA-N 426.469 4.104 0 1 IIAF COc1cc(C(=O)OCc2nc(C)c(C)nc2C)ccc1OCc1nc(C)c(C)nc1C 203254603 UNQNUKLOSLFKII-UHFFFAOYSA-N 436.512 4.062 0 1 IIAF COc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1 204150906 VFFSRBOFGPSKTB-UHFFFAOYSA-N 432.528 4.188 0 1 IIAF CC(C)n1cc(C(=O)c2cnc(O)c(NC(=O)Cc3ccc(Cl)cc3)c2)c2cncnc21 261157492 QFUKTBZIGSFCAX-UHFFFAOYSA-N 449.898 4.178 0 1 IIAF FC(F)c1c(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cnc2ncnn12 587128005 FEUSBGIOVCKCJD-UHFFFAOYSA-N 433.138 4.387 0 1 IIAF COC(=O)c1ccc(Oc2ccc3nc(CNC(=O)[C@H](C)Oc4ccccc4)[nH]c3c2)cc1 587223372 DGCPESQKYHIFHE-INIZCTEOSA-N 445.475 4.226 0 1 IIAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1 587232458 UXIBNFHDQQDLHK-UHFFFAOYSA-N 438.553 4.191 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(N4CCCC4)ccc32)[C@H]1c1ccc(F)cc1 587345337 OSLHJQIVUYMMBO-JYFHCDHNSA-N 444.462 4.338 0 1 IIAF Cc1cccc(N2C[C@@H](C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)CC2=O)c1 587661056 LUYBBBKMDZJBMP-SFHVURJKSA-N 441.462 4.204 0 1 IIAF CCn1ncc(Br)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587682011 SWQYPUCWZMJDNQ-ABKXIKBNSA-N 431.147 4.365 0 1 IIAF CC(=O)C[C@]1(C(F)(F)Br)N[C@H](C)Cc2ccc(F)c(Br)c21 587707663 WDKIRWVVQBUMJO-UHLUBPPHSA-N 429.074 4.285 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587745165 VNUBRWHUTGHDEJ-LAJNKCICSA-N 448.336 4.325 0 1 IIAF CCOC(=O)C[C@]1(c2cccc(OC)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587806270 HFSNNGMFQGVXRR-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587811977 YGHHJVUYKWNSAD-LACYOAMESA-N 432.333 4.492 0 1 IIAF CC(C)=CCC/C(C)=C/Cc1c(O)ccc([C@@]2(O)COc3cc(O)cc(O)c3C2=O)c1O 653786541 QHDOCZYXDGGPOQ-KVTOOOBYSA-N 440.492 4.207 0 1 IIAF CC(=O)c1ccc(-n2cccc2[C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962622673 AWEVVCFZHMUSOK-UWJYYQICSA-N 444.409 4.267 0 1 IIAF C[C@]1(c2ccc(C(=O)C(F)(F)F)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962961361 GPHSPSRMPJABQZ-FZKQIMNGSA-N 433.760 4.226 0 1 IIAF CCOC(=O)[C@]1(c2ccc3c4c(cccc24)CC3)N[C@H](C)Cc2c(OC)ccc(OC)c21 963614220 WVHXXGKRPIDZHY-CHAGWJKLSA-N 431.532 4.297 0 1 IIAF Cc1cc(NC(=O)Cn2nnc(-c3ccc(Cl)c(Cl)c3)n2)n(C2CCCCC2)n1 1857591359 YTBRXSPJBRXCGJ-UHFFFAOYSA-N 434.331 4.296 0 1 IIAF COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)c(N)c4)CC3)ncnc2c1 1857595820 ZVUBRMKQHNPLMJ-UHFFFAOYSA-N 446.429 4.139 0 1 IIAF CC1=C[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 2356720096 PYGFBTSCVYWQCJ-QCJNLZMQSA-N 449.591 4.131 0 1 IIAF C[C@H]1CC[C@]2(OC1)O[C@]1(O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 2356735378 RRWWOGBAGLECDQ-TYFLUZSSSA-N 446.628 4.149 0 1 IIAF CCOC(=O)c1c(O)c(Cl)c(C)c(Cl)c1Oc1c(OC)cc(O)cc1C(=O)OC 2356808550 YXRNBINBWSPBRC-UHFFFAOYSA-N 445.251 4.477 0 1 IIAF CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 95557002 SPCVDRWAFFUROT-WBRURWICSA-N 425.529 4.125 0 3 IIAF COC(=O)[C@@]12CCCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCc1cccc2ccccc12 203468956 ASHOALVVBWJXKT-AJTFRIOCSA-N 446.547 4.086 0 3 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4076216 KUXCCDOHQPGTGK-ONTIZHBOSA-N 440.952 4.213 0 1 IIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(C)n2)[C@H]1c1ccc(F)cc1 9780643 NUVIPXXNCHPZIM-DHIUTWEWSA-N 433.483 4.095 0 1 IIAF CC[C@H](COC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794781 ZHUNFLIPSWZNCN-CQSZACIVSA-N 433.354 4.242 0 1 IIAF COc1c(NC(=O)c2cc3ccccc3n2C)cc(C(C)(C)C)cc1NS(C)(=O)=O 28710594 JFBYBNMZKHCUGP-UHFFFAOYSA-N 429.542 4.108 0 1 IIAF O=C(OCCCF)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1cccc(/C=C\I)c1)N2 40393551 CYHDCZGFQGQXJH-SLZTWUPNSA-N 443.300 4.219 0 1 IIAF CCC[C@@H](Oc1ccc(-n2cc(F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170469 BSIHWVZFJPPICH-OAQYLSRUSA-N 425.460 4.136 0 1 IIAF COc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)nn3)n2)cc1 96928778 BFSVRFABEWTJIJ-UHFFFAOYSA-N 436.855 4.219 0 1 IIAF CN1CCC[C@H]1CCNC(=O)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146494226 LSEQXSISAQPCKJ-FQEVSTJZSA-N 449.624 4.175 0 1 IIAF CC(C)(C)COc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2 223838577 AVVKTTRYZQZYQY-DEOSSOPVSA-N 434.471 4.402 0 1 IIAF O=C(O)CCc1ccccc1C[C@H]1[C@H](c2nc(C(=O)Nc3ccccc3)co2)[C@H]2CC[C@H]1O2 253683976 FIFVGLFJEDRBIS-YJRNTSOCSA-N 446.503 4.448 0 1 IIAF Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC/C=C/I)N3C)cc1 253780425 JYVUVBBGJVSAKX-VHHHCPAXSA-N 425.310 4.053 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1 586948544 KBUTVFDLNWCWGY-UHFFFAOYSA-N 425.441 4.176 0 1 IIAF CN(C)C(=O)c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1 587117169 QEHYZSWFNKQESU-UHFFFAOYSA-N 425.842 4.254 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(Cn3cc(-c4ccc(F)cc4)cn3)nc2c1 587165194 MJNKRIBMIIVYKY-UHFFFAOYSA-N 429.249 4.163 0 1 IIAF COc1cc(-c2nc3cc(Br)cc(C)c3[nH]2)ccc1OCC(=O)NC(C)C 587224657 PNVOLTWIFAMELZ-UHFFFAOYSA-N 432.318 4.213 0 1 IIAF COc1ccc(C2=C[C@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccc(O)cc3O2)cc1O 587406741 DRQIRPZPKBGRBH-RUZDIDTESA-N 431.444 4.291 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2cc(CC(=O)O)ccc21 587491371 UNTARCVTJGJWCZ-MHZLTWQESA-N 442.467 4.425 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(O)c(Br)cc1O 587541363 UAORGQMFDYIWQW-XLIONFOSSA-N 429.222 4.269 0 1 IIAF COc1ccc([C@]2(CCN(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F 587559343 WLAABYDLSLYUOT-DHLKQENFSA-N 437.467 4.349 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587743480 DRZQYFDZPTWONC-AYLIAGHASA-N 425.298 4.046 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CCCC(=O)CNC(=O)OC(C)(C)C)N1 587744471 BIIRHUSACYTUQO-MLGOLLRUSA-N 443.357 4.428 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CC(=O)O)nc2-c2ccccc2)N1 587761662 BTYBMJCAMJDYFQ-XUSGNXJCSA-N 444.304 4.160 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587776252 VZNYITSIAVBARB-GIKQRUDESA-N 425.342 4.276 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CCCN(c2ncccn2)C1 587866058 CNTCTSMZCWAKIQ-INIZCTEOSA-N 445.445 4.314 0 1 IIAF O=C1NCCCCN(C(=O)c2ccc3nc[nH]c3c2)CCCCOc2ccc(Cl)cc21 618018156 UBJVZNCRNVAJQI-UHFFFAOYSA-N 440.931 4.041 0 1 IIAF O=C(O)c1ccoc1COc1cccc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962731717 TWKLTYHHUGRFPM-ICSRJNTNSA-N 445.393 4.292 0 1 IIAF COc1ccc(C=O)cc1COc1cccc([C@H]2NCCc3ccc(C(=O)N(C)C)cc32)c1 962929264 IEDAFVWQMMMHAP-AREMUKBSSA-N 444.531 4.024 0 1 IIAF C[C@@]1(CCN2CCCCC2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963452480 XIQZSGWQNASDIH-WNCULLNHSA-N 445.563 4.411 0 1 IIAF COc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(C)C)cc4)CC3)c2cc1OC 1857596454 HNUOKELOOIZICT-UHFFFAOYSA-N 435.524 4.454 0 1 IIAF COc1cc(/C=C2\C(=O)Nc3ccc(C)cc32)ccc1OCCCN1C[C@H](C)O[C@@H](C)C1 1857620401 QONDMMACMLFVAR-KDDDPWNHSA-N 436.552 4.374 0 1 IIAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CCC45OCCO5)[C@@H]3C3(C[C@H]2C1)OCCO3 2356312726 HTNZYSVFPBNFFP-ATDXWMMUSA-N 434.573 4.057 0 1 IIAF CCCCC(=O)O[C@@H]1CC[C@]2(C)C(CCC(C)=CC(=O)O)=C(C)C[C@H](O)[C@@H]2[C@@]1(C)CO 2356313413 YLWPZAKRNPPIAM-DNRDEDMTSA-N 436.589 4.396 0 1 IIAF Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)NC2CCCCC2)n1 2356825852 HUIKYQMDSRIVKA-IHPCNDPISA-N 439.629 4.323 0 1 IIAF CC[C@@H](C)C=C(C)c1cc2c(C=O)c(O)c3c(c2o1)C=C(OC)[C@](O)(CC(C)=O)C3=O 2356853075 QVZJKUGRRBTCQO-OIRASMEMSA-N 426.465 4.294 0 1 IIAF O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccc(F)cc2)=NN1c1ccccc1 8680269 FEQFHDQLUFDKKT-FYYLOGMGSA-N 447.441 4.320 0 3 IIAF aggregator O=C(c1cn([C@@H]2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)nn1)N1CCCC1 12128878 LKQWZDTUELJVIM-OAQYLSRUSA-N 431.540 4.144 0 1 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SCCN)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28013144 JHWCSDFVNQLTJX-AMPFMQODSA-N 425.635 4.039 0 1 IIAF COc1cc(OC)cc(Oc2cnccc2-c2n[nH]c(Nc3ccc4c(c3)OCCO4)n2)c1 28530383 HOLMHTRKIBRHPE-UHFFFAOYSA-N 447.451 4.191 0 1 IIAF CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@H]1c1ccc(OC)c(OC)c1)CCCCC3 28968743 NIYBNENPLJFRIF-NRFANRHFSA-N 438.524 4.311 0 1 IIAF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(N)cc3)cc1)CC2 29062146 IPGHATJIKSKXQN-UHFFFAOYSA-N 431.536 4.139 0 1 IIAF O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cccc([C@H]2CN3CCSC3=N2)c1 29397749 XMOZDLJWGABDSW-OAHLLOKOSA-N 435.336 4.415 0 1 IIAF Cc1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCCN2CCCC2=O)o1 82180320 XEKXTUMHRPEUNT-UHFFFAOYSA-N 444.539 4.328 0 1 IIAF Cc1ccc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2CCCN2CCCC2=O)o1 82185764 NWUFOXKDXPYBIH-UHFFFAOYSA-N 448.502 4.158 0 1 IIAF COc1ccc2c(c1OC(=O)c1ccccc1)CN1CCc3cc4c(cc3[C@H]1C2)OCO4 95594127 CKRCAZQJQIFARK-OAQYLSRUSA-N 429.472 4.299 0 1 IIAF Cc1nc2ccc(C(=O)N3CCN(C(=O)C4CCCCC4)CC3)cn2c1-c1ccccc1 96284599 BQTLJTZGAMQFGS-UHFFFAOYSA-N 430.552 4.174 0 1 IIAF CN1[C@H]2CC[C@@H]1C[C@@H](n1cc(CNC(=O)N3c4ccccc4CCc4ccccc43)nn1)C2 100597553 SXWCSFMTTSQNEU-NUNAXRQHSA-N 442.567 4.222 0 1 IIAF CC(C)(C)OC(=O)N1CCC(CCCCN2CCc3cc(S(C)(=O)=O)ccc32)CC1 103271262 ACCUYEGVSRMAAF-UHFFFAOYSA-N 436.618 4.270 0 1 IIAF NS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(C(F)(F)F)cc3)s2)cc1 103273038 NQUSONNQKOTVFU-UHFFFAOYSA-N 432.474 4.099 0 1 IIAF NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3cccc(F)c3)n21 223657730 OMJQNHQCUDWRDZ-INIZCTEOSA-N 433.405 4.493 0 1 IIAF CCCOc1cc2nc(CS(=O)(=O)c3ccc(OC)cc3)[nH]c2cc1Br 586919902 AOAPFLVOMGRDOA-UHFFFAOYSA-N 439.331 4.097 0 1 IIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(Cl)c(Cl)cnc2[nH]1 586945169 AGLKVRYFIXMONW-UHFFFAOYSA-N 429.310 4.065 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc4nc(O)[nH]c4cc3[nH]1)N2 587032322 SSKRKTOVRDJECG-WFNNLQEBSA-N 426.527 4.272 0 1 IIAF Nc1c(-c2nc3c(Br)cnc(Br)c3[nH]2)cnc2c(F)cccc12 587176267 JHHFVAOKSVOYMI-UHFFFAOYSA-N 437.070 4.419 0 1 IIAF CC1=C(c2ccc3nc([C@H](C(C)C)N(C)C(=O)OCc4ccccc4)[nH]c3c2)NNC(=O)C1 587198294 DZOFQTVDCFNTNU-QHCPKHFHSA-N 447.539 4.284 0 1 IIAF Cc1ccc(-n2c(C)c(Br)c3c2CCc2cc4c(O)nc(O)nc4nc2-3)cc1 587366712 PLCJQFPTUQWJFK-UHFFFAOYSA-N 437.297 4.372 0 1 IIAF Cn1ccnc1COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587577322 NBJFYZREVDIJEA-RDGATRHJSA-N 428.444 4.408 0 1 IIAF COc1ccc([C@@]2(CCN(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F 587724947 MOJAJKATIATOEM-YEJXKQKISA-N 439.344 4.465 0 1 IIAF CC(=O)OC[C@]1(c2ccc(F)cc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587725860 SCGKJLYRAKTONP-APBUJDDRSA-N 428.248 4.207 0 1 IIAF CCOC(=O)[C@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587801200 DMZYWIDEWRXOBD-LAJNKCICSA-N 431.305 4.410 0 1 IIAF CC(=O)Oc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC(C)=O 587807445 CMJGHTZNBGOCEL-WVDJIFEKSA-N 436.277 4.062 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(CN3CCOCC3)s2)N1 587847645 LWXXCVRIUPCMKP-BUXKBTBVSA-N 425.367 4.106 0 1 IIAF CCOP(=O)(CC[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C)OCC 963132402 BECAGSPTNHRKNU-UONOGXRCSA-N 448.478 4.087 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)C(F)(F)F 1772592350 MZBZALUTJALVLT-WKILWMFISA-N 440.535 4.046 0 1 IIAF Cc1ccc(/C=C/C(=O)N2CCN(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 1772657648 YGMAKEOYVILHTA-XNTDXEJSSA-N 440.547 4.192 0 1 IIAF CN(C(=O)c1ccccc1O)c1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 1857552259 VUYCCCPZDOPIEM-UHFFFAOYSA-N 449.938 4.285 0 1 IIAF CC(C)=CCCC(C)=CCC[C@]1(C)Cc2c(c(O)cc3c2CN(CC(=O)O)C3=O)C[C@H]1O 2356324613 SBIDNDHCLLIYPY-ZEQKJWHPSA-N 441.568 4.371 0 1 IIAF CC(C)CCC[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356525217 WQNLWBLMUXYKLK-SZPFEEOUSA-N 434.661 4.445 0 1 IIAF COc1c(OC)c2c(c(OC)c1-c1c[nH]c3ccccc13)O[C@@H]1Nc3ccccc3[C@@]21O 13462686 DKIGWCWTSWEVBG-LOSJGSFVSA-N 430.460 4.241 0 1 IIAF biogenic CC[C@H](C)c1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 13826216 BMNIXFCRBIIDQQ-XOBRGWDASA-N 425.525 4.377 0 1 IIAF COC(=O)c1c(Oc2c(O)cc(C)cc2CO)ccc([C@H](CC(C)C)OC(C)=O)c1OC 14694808 NJXVRZXVQCMDTL-FQEVSTJZSA-N 446.496 4.431 0 1 IIAF biogenic O[C@H](CN1CCN(CCCc2ccccc2)CC1)Cn1c2ccccc2c2ccccc21 34012150 VOIDYPPBGZRJMW-XMMPIXPASA-N 427.592 4.406 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(C(C)C)c(I)c2)C[C@@H]2CC[C@H]1N2C 39065086 OPYJLQBLPXEIHM-NZPGVSJUSA-N 427.326 4.154 0 1 IIAF CCN(CC)CCCC(=O)c1ccc(O[C@@H]2Cc3cc(OC)c(OC)cc3C2=O)cc1 40848252 IAVYLAZBAFDIRN-XMMPIXPASA-N 425.525 4.195 0 1 IIAF CC[C@@H](NC(=O)c1ccc2c(c1)ncn2Cc1ccccc1S(C)(=O)=O)c1ccccc1 72181576 BVHNFKVNSHVVDH-OAQYLSRUSA-N 447.560 4.369 0 1 IIAF CCCCCNc1ncnc2c1nc(-c1ccc(O)c(OC)c1)n2CC[C@@H]1CCCN1C 82186208 QAPWKHMZRJPVKZ-SFHVURJKSA-N 438.576 4.294 0 1 IIAF CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CC[C@@H](C(N)=O)CC3)c2n1 101469886 VYOMWAWIBCGOKB-AULYBMBSSA-N 447.465 4.024 0 1 IIAF O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2cccc(F)c2)[C@H]2CC[C@H]21 204914668 AQYWTSBTDLTJPS-IZIIKQMZSA-N 436.483 4.162 0 1 IIAF CO[C@@]12C[C@@H]3CC[C@@H]([C@H](C)c4ccc5c(c41)C[C@H]1[C@H]5C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]41C)N2C3 255286848 ZEUFKDSYSDCELW-YXSLIQTLSA-N 437.624 4.275 0 1 IIAF O=C1c2ccccc2-c2cc(CSc3nnnn3-c3ccccc3)nc3ccc(O)c1c23 586994218 QDYXXBBIACGXPB-UHFFFAOYSA-N 437.484 4.420 0 1 IIAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587108598 DVSLQOUCCPEMHJ-UHFFFAOYSA-N 429.358 4.006 0 1 IIAF N=c1[nH]c2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)nc-2c(Cl)[nH]1 587161566 WTVCFCHMMSSKLR-UHFFFAOYSA-N 435.644 4.126 0 1 IIAF CN1CCc2c(sc(N)c2[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1 587376904 YQWCTKQOFOMOSF-HYBUGGRVSA-N 438.524 4.437 0 1 IIAF COP(=O)(C[C@]1(COc2cccc(Cl)c2)CC(=O)c2cc(C)cc(N)c2O1)OC 587409343 RODJRYWEZZIDPD-HXUWFJFHSA-N 439.832 4.500 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(C)(=O)=O)cc1C(F)(F)F)CC2=O 587462756 SLBWHMYVQGGEQH-GOSISDBHSA-N 428.428 4.474 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)OCC)C1)CC2=O 587490518 XTBGPLMUDVLWOC-XDHUDOTRSA-N 447.528 4.011 0 1 IIAF CC(C)(C)OC(=O)NC[C@H](C[C@H]1CCOC1)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587513695 UBMRZGXKKSZEHD-NRJQMVOHSA-N 429.557 4.467 0 1 IIAF CC(=O)Nc1cccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587572138 OALPPFWEJGEJNB-UEZDOGJKSA-N 444.487 4.283 0 1 IIAF CCN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587592025 GZSDQQJTOAEUGV-ZEQKJWHPSA-N 430.504 4.237 0 1 IIAF COC(=O)[C@]1(CC(=O)c2cccc(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587803398 AGCZJNPCYHLENO-YEJXKQKISA-N 434.305 4.072 0 1 IIAF COC(=O)[C@]1(CC(=O)c2cccc(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587803755 BXHHSZLWVYVOAN-LRTDBIEQSA-N 434.305 4.072 0 1 IIAF O=C(Nc1cccc2c1CCCC2)[C@@H](NS(=O)(=O)c1cccs1)c1ccccc1 618005644 TZVNOEULHGQEDT-NRFANRHFSA-N 426.563 4.285 0 1 IIAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)ccc1OCC(C)C 962964548 YBEAPBCWNRLXAG-MGPUTAFESA-N 425.859 4.350 0 1 IIAF C[C@@]1(CC(=O)c2ccco2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963469111 JVIMZCWHPDEDRZ-RXFWQSSRSA-N 442.471 4.401 0 1 IIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@@H]1OC[C@H](C(C)(C)C)O1 1772581285 XDTHTVWRJCHZCK-OPAMFIHVSA-N 446.548 4.009 0 1 IIAF O=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(C(F)(F)F)cc1 1772585573 YALQZTSLSZMJHO-HBMCJLEFSA-N 436.449 4.340 0 1 IIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NC[C@@H](c1ccccc1N)C2 1772589750 QRHKXUBCVVLJFB-QGZVFWFLSA-N 425.492 4.233 0 1 IIAF Cc1cccc(-c2ocnc2C(=O)Nc2cn(CCNc3nc4ccccc4o3)cn2)c1 1772642770 RWDGNVUFKHQHNL-UHFFFAOYSA-N 428.452 4.352 0 1 IIAF CCN(CC)C/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc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c3ccoc3)OC2=O)[C@@]23CC[C@@](C)(C(=O)O2)[C@]13C 2356641105 DDLXTPPSPUGDIW-IMLRFFAPSA-N 442.508 4.274 0 1 IIAF Cc1cccc2nc(CNC(=O)CN3Cc4ccccc4O[C@@H](c4ccccc4F)C3)cn12 11966251 LTLVEGDYESRZFF-XMMPIXPASA-N 444.510 4.034 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1CC[C@H]2C[C@H]3OC(=O)C(C)=C3[C@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]1C 13486236 GNUFDZISEWLEOG-PFKPRFSLSA-N 430.541 4.440 0 1 IIAF in-man CC1CCN(CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)ccc3o2)CC1 13589417 WICYEJWLHJNDAV-UHFFFAOYSA-N 433.552 4.242 0 1 IIAF O=C(Nc1nncs1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 13613337 NOJKOZWXECFWRZ-CMKODMSKSA-N 431.581 4.312 0 1 IIAF CC(=O)Nc1nc2c(Oc3cc(N4CCN(c5ccccc5)CC4)ncn3)cccc2s1 14974171 QYUCXKIRDTVQCA-UHFFFAOYSA-N 446.536 4.164 0 1 IIAF CC(=O)OCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21 14974499 XRLSELOFMXUXFD-UHFFFAOYSA-N 448.961 4.166 0 1 IIAF NCCCn1cc(C2=C(c3cccc(Oc4ccccc4)c3)C(=O)NC2=O)c2ccccc21 29125301 YDPRFXQESMXQPF-UHFFFAOYSA-N 437.499 4.350 0 1 IIAF COc1ccc(Cn2nccc2[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1 45298529 RFLAAGZTFLZASD-IBGZPJMESA-N 439.990 4.331 0 1 IIAF CN(C(=O)c1ccc(OCC2CC2)cc1)[C@@H]1Cc2ccc(CNCC3CCOCC3)cc2C1 68245828 DGRIZXVPNKCOPY-AREMUKBSSA-N 448.607 4.231 0 1 IIAF COc1cccc(OC)c1CNc1ncc(C(=O)N2CCCC2)c(-c2ccccc2F)n1 82151723 OSLSNRJTCACBID-UHFFFAOYSA-N 436.487 4.148 0 1 IIAF COCCn1c(-c2ccc(O)c(OC)c2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184817 VPEDCNADIFPTII-UHFFFAOYSA-N 439.903 4.119 0 1 IIAF C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccccc1C(N)=O 95559180 OFTMUCFQUMDPJG-UIOOFZCWSA-N 431.511 4.214 0 1 IIAF C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(F)c4)cn3)cc2)CCN1 95598474 XFAYDJIOOIGXBI-SFHVURJKSA-N 434.515 4.083 0 1 IIAF O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21 95877463 OJNVVVREYXOLJU-RVSNTGDXSA-N 438.524 4.031 0 1 IIAF O=C(c1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl 95894655 SIBKUGQEZAGQEJ-ZLNRFVROSA-N 447.922 4.361 0 1 IIAF Cc1nc2cc(F)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2c(Cl)cccc2s1 103246298 UWJYGQQKFBCRPP-UHFFFAOYSA-N 447.904 4.062 0 1 IIAF Cc1[nH]c(C(=O)NCc2ccncc2)nc1-c1ccc2[nH]c(-c3nc(C4CC4)no3)cc2c1 115833602 NYFXGSUDNSAOLU-UHFFFAOYSA-N 439.479 4.119 0 1 IIAF Cn1nccc1[C@H](O)c1ncc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)s1 141513932 HCYRDBHQSYCXRB-INIZCTEOSA-N 432.431 4.178 0 1 IIAF CC(C)c1ccc2c(c1C(=O)C[C@H](C(=O)NC1CCCCC1)N1CCOCC1)CCCC2 169333886 STJFFQQJUXIXAI-XMMPIXPASA-N 440.628 4.411 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)N[C@@H]4C[C@@H]4C)cc3)C2)c1F 221024840 FFALRYSJOGNGCD-ZCLUNYJNSA-N 440.563 4.328 0 1 IIAF C[C@@H]1CN[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@@]2(O)C1 299849951 ZPTJKUUQUDRHTL-KFEFTAECSA-N 430.677 4.304 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@H]3C[C@]34CCOc3ccc(OC)cc34)nc2c1 586916685 NHJJEWLRZGDFTJ-SZNDQCEHSA-N 443.297 4.328 0 1 IIAF CN(C)CCOc1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1 586922234 RVEQZAJYULOBKK-UHFFFAOYSA-N 435.549 4.144 0 1 IIAF O=C1C[C@H](Cc2nc3ccnc(Br)c3[nH]2)c2c(Br)cccc2O1 587003505 LEMMLJKXZQUTIZ-QMMMGPOBSA-N 437.091 4.118 0 1 IIAF O=C(NCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1)c1cscn1 587028757 VHLGMCRLEPZMOL-UHFFFAOYSA-N 445.426 4.221 0 1 IIAF COC(=O)c1cc2[nH]c(-c3ccc(NC(=O)Cc4ccccc4C)cc3O)nc2cc1OC 587240048 FTLAMPNXVALYNZ-UHFFFAOYSA-N 445.475 4.220 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(N(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338453 QDAHVMDTNOVTJD-OZXSUGGESA-N 449.478 4.415 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)N(CC1CCC1)c1ccccc12 587585664 FTPMYJKFCHKQLP-BKMJKUGQSA-N 427.456 4.396 0 1 IIAF CC(=O)N1C[C@@H]2CC[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3cccc1c32 587595527 OYDYDSCOIBSVHY-NCDVJINYSA-N 427.456 4.493 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587797045 LLUSGFSLIOSFTR-RCDICMHDSA-N 448.332 4.197 0 1 IIAF CCCc1ccc([C@]2(CCCC(=O)OCC)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962934241 WRNIZPXPZHBPBM-MHZLTWQESA-N 436.596 4.464 0 1 IIAF CCOC(=O)C1=C(C(F)F)OC(C(F)F)=C[C@]12c1c(F)cccc1C[C@H]1CCCN12 963114611 WAMNOINRTDWRAN-GTJPDFRWSA-N 429.385 4.303 0 1 IIAF Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(Cl)cc2)n2cc[nH]c(=O)c12 1857599746 SRBAXTZVZNTPTI-UHFFFAOYSA-N 443.912 4.420 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]2(O)C[C@@H](C)CN[C@H]12 1857626772 ZPTJKUUQUDRHTL-XUVSWXCCSA-N 430.677 4.304 0 1 IIAF CCC1(C)CC(=O)N(CCCCN2CCN(c3cccc4sccc34)CC2)C(=O)C1 1857656386 MCWADYMQWQHSRA-UHFFFAOYSA-N 427.614 4.369 0 1 IIAF COc1ccc(-c2ccc3oc4ccc(=O)n(-c5ccc(NCC(=O)O)cc5)c4c3c2)cn1 1857768176 ITAKXCNTLOOWRG-UHFFFAOYSA-N 441.443 4.304 0 1 IIAF O=C(O)c1ccc(CN2C[C@H](F)[C@@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 2356299238 CJWUUEVCTMGWGD-YJBOKZPZSA-N 437.393 4.019 0 1 IIAF C[C@@H](CCC[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@@H](O)CC[C@]21C 2356777852 FFKCDLGZUKVOSI-SZXQGHFISA-N 436.633 4.085 0 1 IIAF CCc1nc2c(OCc3ccc4c(c3)OCO4)cccn2c1N(C=O)Cc1ccccc1 61904041 ICHVAXZXFXFSIR-UHFFFAOYSA-N 429.476 4.367 0 3 IIAF COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)N3CCc4ccccc4C3)no2)cc1 8623755 YIHLJNBFBAOAMM-GMAHTHKFSA-N 445.563 4.093 0 1 IIAF biogenic O=C(NCc1cccnc1)c1cc(C(=O)Nc2ccccc2)n(-c2ccc(Cl)cc2)n1 13491663 JJUCPSNNBMSMKG-UHFFFAOYSA-N 431.883 4.103 0 1 IIAF COc1ccc(CCNC[C@@H](O)COc2cccc3c2[C@@H]2CCCCC[C@H]32)cc1OC 27888376 GCOKFZQRNQCLIH-QHAWAJNXSA-N 425.569 4.421 0 1 IIAF CCCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 28525145 WPAJQJODTKDYCN-UGDITCFWSA-N 446.540 4.254 0 1 IIAF COc1ccc(CNc2nc(-c3cccnc3Nc3cc(OC)cc(OC)c3)n[nH]2)cc1 28530186 BAPFWHXDVUSSBL-UHFFFAOYSA-N 432.484 4.248 0 1 IIAF COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCN(C(C)C)CC4)ccc32)cc1 28818113 SSRXSLUJFGLVJI-HHHXNRCGSA-N 437.628 4.067 0 1 IIAF O=C1NC(=O)c2ccc(Br)cc2/C1=C/Nc1ccc(CN2CCCCC2)cc1 29049807 ZTWORKFXUOCZAV-MOSHPQCFSA-N 440.341 4.158 0 1 IIAF Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(OCc3cncn3C)nc1)CC2 29549969 LBADZHVGVVXFCB-UHFFFAOYSA-N 431.418 4.316 0 1 IIAF N[C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1 49035433 XPPKIHZJFAAJLB-INIZCTEOSA-N 432.471 4.305 0 1 IIAF in-vitro OC1(c2ccc(I)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 53244150 DKMWFGJOMJUBOA-UHFFFAOYSA-N 432.305 4.256 0 1 IIAF O=C(NCc1ccccc1)O[C@@H]1CNCC[C@@H]1c1ccc([C@@H](O)Cc2ccccc2)cc1 58570502 SQXSBOVBWPUTKN-UODIDJSMSA-N 430.548 4.335 0 1 IIAF COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(Cc2cn(C)c3ccccc23)CC1 72317705 HJDQPKAAQATROQ-UHFFFAOYSA-N 440.975 4.065 0 1 IIAF CCCCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144132 CZAHCCZEDPSIAH-UHFFFAOYSA-N 442.560 4.254 0 1 IIAF Cc1ccc(CNc2ncnc3c2nc(-c2cccnc2)n3CC[C@H]2CCCN2C)cc1 82179200 HFXBVNLNBNNQCH-OAQYLSRUSA-N 427.556 4.293 0 1 IIAF O=c1c(NCc2ccsc2)c2n(c(=O)n1CC1CCCCC1)[C@H](c1ccccc1)CN2 82224441 FTRUUCIGAWMNGB-FQEVSTJZSA-N 436.581 4.279 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C5=N[C@@H](C(C)=O)NC5)[C@@]4(C)CC[C@@H]32)C1 95607378 YWOHPQTZOWUCJS-YVJFYBQISA-N 426.601 4.456 0 1 IIAF OC[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(Cc3ccccn3)CCCCN12 95874290 AJQBEYUJIHHKLX-ZONZVBGPSA-N 431.555 4.312 0 1 IIAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccc(Cl)cc1)[C@@H](OC(=O)c1ccccc1)C2 169295235 YABFYZFAQGOUQI-YUMYIRISSA-N 427.928 4.134 0 1 IIAF CO[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C1 169706648 KUMIVUZAYASXOI-GOSISDBHSA-N 429.528 4.458 0 1 IIAF C[C@H]1Cn2c(nnc2-c2cncs2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 225755086 CCBIRAAPSZIYOZ-VIFPVBQESA-N 427.839 4.118 0 1 IIAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cn(C)c(=O)c3[nH]ccc13)C2=O 261172609 UCBSOBAEFNVYID-FQEVSTJZSA-N 433.899 4.110 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(F)c(C)c1 261190225 YWXMXASEDJBTHD-IBGZPJMESA-N 426.419 4.290 0 1 IIAF Nc1ccc(-c2ccc3nc([C@H]4CC(=O)N(Cc5ccc(F)cc5F)C4)[nH]c3c2)cc1N 587151185 XFKCMQVZERGSQK-INIZCTEOSA-N 433.462 4.189 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)NC1CC1)(c1ccc(Cl)cc1)CC2=O 587462985 SHGJYCICUXYEIT-XMMPIXPASA-N 441.911 4.097 0 1 IIAF CCc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606790 DTNVGYNMBGUUPB-OFVILXPXSA-N 430.412 4.173 0 1 IIAF CCn1cc(C(=O)C[C@@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587701055 BSVQOVPYISTYIX-BMLIUANNSA-N 448.258 4.369 0 1 IIAF CCn1cc([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587706542 QOYWLADBJGHTHK-QGHHPUGFSA-N 448.258 4.104 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587804193 CSCRUEXSBASOLF-SRMJIJMDSA-N 432.333 4.492 0 1 IIAF CC[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962731429 RTAAMKZRPXSUQG-CEQIKUNHSA-N 426.479 4.337 0 1 IIAF Cc1c(C(=O)O)oc2c1[C@@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983798 ZUDWKSFIXPQONZ-LAJNKCICSA-N 439.842 4.033 0 1 IIAF COc1cc2c(cc1OC)[C@]1(CCC[C@@H]3[C@@H]1C3(F)F)N(C(=O)c1ccccc1N)CC2 963149342 UQMDKEVDHLVQQJ-HNKPZJSLSA-N 428.479 4.245 0 1 IIAF CCCC[C@@]1(c2ccc(C3OCCO3)s2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963227284 GLPIKDMQDLBZDQ-NTKDMRAZSA-N 438.549 4.374 0 1 IIAF CC(C)N1C=C(C(=O)O)[C@]2(c3ccccc31)c1cccc(Br)c1CCN2C 963289619 ORSKPGOSUAVVDD-JOCHJYFZSA-N 427.342 4.378 0 1 IIAF Cc1cccc2c1[C@@]1(CCC3(C[C@H]1C)OCCO3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862823 HMTMIEFMFZOWCJ-IZJXBPLLSA-N 445.556 4.390 0 1 IIAF CC(C)(C)c1ccc([C@@H](CC(=O)O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 1857746982 MVAQTMGBJAYWIJ-QGZVFWFLSA-N 445.459 4.377 0 1 IIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C5=C[C@](O)(CO)OC5=O)CC[C@]4(C)C3=CC[C@H]12 2356712474 DKUCZRZGAXYSEA-XOCSQXKQSA-N 442.596 4.325 0 1 IIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N1CCOCC1 4215573 RHOPYGUBMYKXIV-MOPGFXCFSA-N 441.341 4.461 0 1 IIAF C[C@@H](/C=C/NNC1=N[C@@H](c2ccccc2)C(c2ccccc2)=NN1)Sc1ccccc1N 17210760 ZQKSBFPMIVVJJI-DXFHGWAJSA-N 442.592 4.462 0 1 IIAF COCCOc1cccc(CN2CC[C@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)c1 19117132 USOWJBGHEKSPOO-KRWDZBQOSA-N 434.462 4.071 0 1 IIAF COc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccccc3OC)CC1)OC(C)(C)C2 27882040 KNNJCPUQROMMIJ-QFIPXVFZSA-N 440.584 4.317 0 1 IIAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@H]1CCCC[C@]1(O)c1ccccc1F)CC2 34480015 ZIAARSYQGHGCKV-KJOQGJGQSA-N 440.534 4.091 0 1 IIAF Cn1cnc(-c2ccc([C@H]3C[C@@H]3C(=O)NCCF)cc2)c1Sc1ccc(Cl)cn1 68247246 OULHELCNZOKISR-SJORKVTESA-N 430.936 4.476 0 1 IIAF CCOC1CN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cn2)C1 71318827 PLKBDUMHSGZJRM-UHFFFAOYSA-N 432.402 4.233 0 1 IIAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@@H]1CCCC[C@H]1N2 82205916 AGYKXXPEDSCDQV-WOJBJXKFSA-N 426.536 4.099 0 1 IIAF CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN(C)C 84671549 VZTGBLZWTYWXAI-UHFFFAOYSA-N 431.899 4.455 0 1 IIAF COc1cnc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cn1 95562859 LQSULSOEXLYODN-UHFFFAOYSA-N 446.515 4.311 0 1 IIAF CC(F)(F)c1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CC2)c2sccc23)cc1 96271315 HZAAYXYYNNTFLU-UHFFFAOYSA-N 449.508 4.105 0 1 IIAF CC(C)C[C@H]1C(=O)N[C@@H](C2CCCCC2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1 103265384 AQKCYGBIVKCDTJ-RTWAWAEBSA-N 427.520 4.416 0 1 IIAF CC(=O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN)cc4)c3n2)c1 118232249 HPFBZSZTVRFYHW-UHFFFAOYSA-N 449.518 4.149 0 1 IIAF NC(=O)c1ccc(-c2nccc3c(-c4cncnc4)cccc23)cc1NC1CCC(O)CC1 145643962 CDBMWCPPGNGSGX-UHFFFAOYSA-N 439.519 4.173 0 1 IIAF CN(C)CCNC(=O)c1cccc(Nc2nc3cc(C(=O)O)ccc3c3sccc23)c1 167788443 BTRYJVJRBOOFJJ-UHFFFAOYSA-N 434.521 4.183 0 1 IIAF CN(CCC=C(c1ccccc1)c1ccccc1)[C@@H](CCN)C(=O)NCc1ccccc1 169349908 OVZPENSQGYNDQT-MHZLTWQESA-N 427.592 4.474 0 1 IIAF CN(C)c1ccccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694970 CSCQYKSWRGHIBK-FGZHOGPDSA-N 445.519 4.296 0 1 IIAF COc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCC(C)CC2)cc1OC 201535927 QOXMSQFIQVEBGU-UHFFFAOYSA-N 444.528 4.460 0 1 IIAF CC(C)(SCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)C(=O)O 586958381 BZNJNRYTPLESMN-UHFFFAOYSA-N 439.946 4.114 0 1 IIAF COc1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2c1 586967636 CVFAOABLPPHEFU-GASCZTMLSA-N 435.553 4.421 0 1 IIAF COc1cc2nc([C@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2cc1Cl 586974463 DCUPPFJVEJHJQZ-MRXNPFEDSA-N 426.698 4.053 0 1 IIAF Cc1cc(F)c2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc2c1 586978514 UYVSVRGBPJSUII-LBPRGKRZSA-N 443.114 4.484 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(C3(O)CCC(C(F)(F)F)CC3)nc2c1 587127170 UFOZPYYJRXPEKG-UHFFFAOYSA-N 435.240 4.442 0 1 IIAF O=C(O)c1cc(F)cc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12 587171459 PAZCDPHSFMYSEW-UHFFFAOYSA-N 429.404 4.007 0 1 IIAF Brc1cncc2nc(/C=C\c3cccc(I)c3)[nH]c12 587183715 HMJWGMGTSGAAOT-PLNGDYQASA-N 426.055 4.495 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCCC1OCCO1)([C@H](C)NC(=O)OC(C)(C)C)O2 587389393 KGUAWUYHWHRKFI-FYSMJZIKSA-N 448.560 4.128 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H](c1ccco1)[C@@H]1C(=O)Oc3ccccc3C1=O)O2 587411866 LDBLTYSSMYBXCW-DRKZVIBPSA-N 445.471 4.486 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cn(-c4ccc(Br)cc4)nc1C)[C@@H](C2)C3=O 587417168 JMSRQWQFTJNGFX-KKSFZXQISA-N 425.282 4.441 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](C)CN1C[C@H](C)O[C@H](C)C1 587867217 XYBXRBCQLWYLTF-OAGGEKHMSA-N 439.478 4.353 0 1 IIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](Cc2cccc3ccccc23)(C(=O)O)N1 962713590 UXMLCLPSSIIYQK-UGKGYDQZSA-N 447.384 4.119 0 1 IIAF O=C(O)CCCn1cc(-c2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)nn1 1857749569 MWSUHGMEDKKAHA-UHFFFAOYSA-N 433.312 4.033 0 1 IIAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356311024 BTIMOGDRGBOQII-SQXOSNGKSA-N 439.625 4.276 0 1 IIAF CN[C@H]1CC[C@]23C[C@@]24[C@@H](O)C[C@]2(C)[C@H]([C@H](C)N(C)C(C)=O)CC[C@@]2(C)[C@@H]4C=C[C@H]3[C@@H]1C 2356451413 FSLKBPOWGXQEKV-OISDDTBKSA-N 428.661 4.237 0 1 IIAF CO[C@H]1c2cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c2[C@@]23CCCC(C)(C)[C@@H]2[C@H]1OC3=O 2356637546 WAEGSBQAQLUGKP-ZURQEGGNSA-N 444.524 4.351 0 1 IIAF C[C@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@]2(O)C1 2356662655 AJHVXDUWQGSHRL-YVVZXQOYSA-N 428.661 4.224 0 1 IIAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCOc1ccccc1 4050992 LBNLAXQUWARKOQ-ILBGXUMGSA-N 430.504 4.372 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@@H](C)CN(C)C 4152342 FCXJLVLVCUXZGD-FSJXIACGSA-N 447.938 4.036 0 1 IIAF COc1ccc(CN2C(=O)c3ccccc3[C@@H]2C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c(OC)c1 13573839 BGSDUYZDQCDMJD-JIQZGXBJSA-N 436.552 4.342 0 1 IIAF O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1 13611796 YODWHIXZDXJUBK-UHFFFAOYSA-N 428.535 4.211 0 1 IIAF Cc1nc(C(C)C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2 13734608 GLIKCYUBIISKTN-UHFFFAOYSA-N 439.523 4.235 0 1 IIAF CC(C)=CC[C@]12Oc3c4c(cc(O)c3C(=O)[C@]1(O)Oc1cc(O)ccc12)OC(C)(C)C=C4 14690607 DBROKYAXMOREQD-RPBOFIJWSA-N 436.460 4.190 0 1 IIAF biogenic CCCCCN1CC(=O)N2[C@@H](c3cccc(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15953509 BELQXEQPDGOENE-RDGATRHJSA-N 431.536 4.052 0 1 IIAF biogenic CCCCN1C(=O)NC(=O)/C(=C2\C[C@H](c3cccc(O)c3)Sc3ccccc3N2)C1=O 26599752 YWLZTZSAKOMIKZ-QGBVPWCLSA-N 437.521 4.174 0 1 IIAF O=C(O)c1cccc(Cc2cc(Cl)cc(Cc3cccc(C(=O)O)c3O)c2O)c1O 27084188 RSSSYEYUHBTSFJ-UHFFFAOYSA-N 428.824 4.035 0 1 IIAF COc1ccc(C(=O)NN2CC=C(c3ccc4[nH]cc(CCN5CCCC5)c4c3)CC2)cc1 27847264 HYOHETVKJJKFAY-UHFFFAOYSA-N 444.579 4.249 0 1 IIAF CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21 28655780 ZTXHKCJFLAZPND-UHFFFAOYSA-N 434.496 4.180 0 1 IIAF COc1cccc(Cn2c(=O)c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)c1 29554082 SOXZAICJOLHKHU-UHFFFAOYSA-N 429.428 4.152 0 1 IIAF Cc1cc(NC(=S)NC(=O)c2ccccc2)ccc1Oc1ncc(Br)cn1 35827718 PULBTOWHFBCCAI-UHFFFAOYSA-N 443.326 4.467 0 1 IIAF CC1(C)C[C@H](NCCc2ccccc2F)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 82177811 BDIDIZMDXDOICD-UGKGYDQZSA-N 426.532 4.169 0 1 IIAF O=C(C[C@@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675175 HQJSXCNUPDQHFZ-CCDWMCETSA-N 444.531 4.021 0 1 IIAF CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(F)c(F)c3F)CC2)nc2ccccc12 101045144 JJZSKQSMTGTKID-HDJSIYSDSA-N 443.473 4.266 0 1 IIAF Cc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4cccc(C)n4)nn(C)c3n2)cc1 117514303 IXELEINLWUAFSZ-SFHVURJKSA-N 429.524 4.212 0 1 IIAF CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN(C)C 145070550 UAPCOCUFSXAQBI-UHFFFAOYSA-N 437.544 4.080 0 1 IIAF COc1cccc(OCCO)c1[C@H]1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1 167132040 CEXMINRQFFPUEL-QGZVFWFLSA-N 439.430 4.219 0 1 IIAF COc1ccc(Cc2c3c(nn2C)CCc2cnc(Nc4ccccc4OC)nc2-3)cc1 169702181 QAEJEZDZYROBLL-UHFFFAOYSA-N 427.508 4.327 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc2scnc2c1 205726177 QKZPBSODXLSUQW-UHFFFAOYSA-N 430.536 4.084 0 1 IIAF O=C1Nc2cccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)c2/C1=C/c1ccc[nH]1 205816762 XDRNSONQGZAXAG-RGEXLXHISA-N 440.434 4.050 0 1 IIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ccc(F)cn1 210597012 KVLAYYUNANBXPC-UHFFFAOYSA-N 438.547 4.134 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccnc(N)c3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587056357 PLZDQFBMNNBMLF-INIZCTEOSA-N 444.322 4.412 0 1 IIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(F)c4[nH]2)cn3C2CC2)C1 587172996 PGTLOEGKSSSOEC-CQSZACIVSA-N 449.505 4.476 0 1 IIAF COc1cc2c3c(c1)O[C@@](CCCC(=O)O)(c1ccc(Br)s1)[C@@H](C2)C3=O 587448784 CILMDOVCWPCGPI-HXPMCKFVSA-N 437.311 4.417 0 1 IIAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2OC)CC(=O)c2ccc3c(c2O1)CCCC3 587524981 OFNJGVUYVZCKKO-VWLOTQADSA-N 440.492 4.015 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCNc3nc(Br)ccc32)N1 587681063 KBBDIJZNVOZJTD-XYZCENFISA-N 441.142 4.339 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587841170 QFBBZROSXHRQQP-BLVKFPJESA-N 441.366 4.148 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(-c2cc(OC)ccc2OC)[nH]n1 587872400 LBQJSMYMWDOJGK-UHFFFAOYSA-N 436.443 4.184 0 1 IIAF O=C(CNC1CCCCC1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1 653727821 LHOYLPYCIKBVIU-HSZRJFAPSA-N 429.520 4.393 0 1 IIAF NS(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 653780458 IYKCZODWNDOPHB-GOSISDBHSA-N 435.427 4.302 0 1 IIAF COc1ccc(-c2nc3cc(C)ccn3c2[C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963016091 CGWYEIDBAYSXRY-HFJWLAOPSA-N 438.531 4.461 0 1 IIAF COc1ccccc1C(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963167296 DVKRMTDCTMWLQO-OXJNMPFZSA-N 441.833 4.455 0 1 IIAF COc1ccc(O)c(C(=O)C[C@]2(c3ccccc3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)c1 963635695 NSKLIXSHGOWCON-CBZJRKILSA-N 447.531 4.469 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)N[C@H]4C[C@H]4C)cc3)C2)c1F 1772578633 FFALRYSJOGNGCD-OVQGTLEDSA-N 440.563 4.328 0 1 IIAF Cc1ccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCCO5)oc3=S)CC2)c(C)c1 1772655232 NZFJZUFIHRDGSP-UHFFFAOYSA-N 438.553 4.040 0 1 IIAF O=S(=O)(NCCNC/C=C/c1ccc(-c2ccccc2)cc1)c1cccc2cnccc12 1857571582 WRIJPGWUKMIRSG-AATRIKPKSA-N 443.572 4.483 0 1 IIAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 2985961 KVVXQUJHCVODME-MOPGFXCFSA-N 443.286 4.442 0 1 IIAF Cc1nccn1-c1ccc(COc2cc(F)cc(C3([S@](C)=O)CCOCC3)c2)cc1 13559340 FPDSXNHWRBTRHB-SSEXGKCCSA-N 428.529 4.283 0 1 IIAF O=C1c2ccccc2S(=O)(=O)N1COP(=O)(Oc1ccccc1)Oc1ccccc1 13602808 OHYGVUGNXAJQNE-UHFFFAOYSA-N 445.389 4.071 0 1 IIAF C[C@H]1O[C@@H](n2cc(-c3ccc(Cl)cc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 13809500 CWAQUMZWZGTFON-HYYMDVBZSA-N 436.899 4.134 0 1 IIAF O=C(O)c1ccc2c(c1)/C(=C\CCNS(=O)(=O)c1ccccc1)c1ccccc1CO2 27083515 UXVGRDYPJCHZQC-NHDPSOOVSA-N 435.501 4.078 0 1 IIAF CC(C)[C@@H](C)Nc1cc(-c2[nH]c(SC[C@@H](O)CO)nc2-c2ccc(F)cc2)ccn1 40391756 REHAUQAQYJALOK-KDOFPFPSSA-N 430.549 4.180 0 1 IIAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccs2)C1)N1CCCC1 72178339 OOAFUDLLZVCZTG-OXQOHEQNSA-N 432.549 4.324 0 1 IIAF Cc1ccc2c(=O)n([C@H](C)CN)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1 95583871 RKIHNKBYTUYHDG-CYBMUJFWSA-N 435.421 4.169 0 1 IIAF CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(F)cc1 95590977 WXXSBYOHFIEQNH-UHFFFAOYSA-N 425.456 4.332 0 1 IIAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCF 100742402 NVIWNKDTUFBAPU-TVFCKZIOSA-N 445.316 4.149 0 1 IIAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(CC2CCC2)C1=O 141158832 RAJBLBFKNGKAAC-IOQAHRNWSA-N 435.612 4.313 0 1 IIAF CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)CC)nc3)cc(-c3ccccn3)c2s1 144710381 YRSSUWUAPGRZQK-SFHVURJKSA-N 434.525 4.400 0 1 IIAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cc(F)cc43)cccc21 144827102 YMMYATACWKMTCY-QGZVFWFLSA-N 449.404 4.140 0 1 IIAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc5c(c4)CCC5)ncnc3cc2OC)CC1 201598701 GITRVBKLXRNYOF-UHFFFAOYSA-N 444.535 4.427 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cc(F)ccc1F 203884183 CGFWLDSMNAOHSW-SFHVURJKSA-N 430.382 4.120 0 1 IIAF NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2Cl)[C@H]2C[C@H]2O1 226071641 AUIDZPYMVWBDJY-UCMVZMLTSA-N 443.693 4.192 0 1 IIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1ccc(C(F)F)cc1F 226122594 GWDKSDYMGHXQMI-RWEMILLDSA-N 430.814 4.086 0 1 IIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 299876068 DZWMFPXTJWVGDC-VELMAGOBSA-N 445.512 4.011 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)OCCCO3 586939555 WFSLYGPOQGTWRG-LJQANCHMSA-N 435.933 4.053 0 1 IIAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(ccc4ncccc43)[nH]2)cc1 586944244 OWXWGDURNLIEHQ-UHFFFAOYSA-N 434.546 4.361 0 1 IIAF CC(C)CCOc1ccc(Br)cc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1 586982391 UVAYQDFIJBNNKO-UHFFFAOYSA-N 438.347 4.065 0 1 IIAF CS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587025889 IUNYASOHVSWBDD-YSGRDPCXSA-N 443.594 4.103 0 1 IIAF CN(CCc1nc2ccc(C(N)=O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194623 WJZFYSGSWQTJQC-UHFFFAOYSA-N 440.503 4.085 0 1 IIAF CN(C)/C=C/c1nc(O)ccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335024 IYEGQCJKWQKBPB-OPTWZLGUSA-N 434.467 4.439 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C=NN(Cc4ccccc4C(=O)O)c4ccccc41)[C@@H](C2)C3=O 587437231 YJHREKKNCOBNBQ-RXFWQSSRSA-N 440.455 4.042 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cn(CC(=O)N4CCC(C)CC4)c4ccccc14)[C@@H](C2)C3=O 587437908 LYGYTRPYQSSFTO-CCLHPLFOSA-N 444.531 4.397 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587723739 XOKKIQSGPCICGC-MGNBDDOMSA-N 430.268 4.072 0 1 IIAF Cc1ccc(-c2cc(O)n(-c3nc(S)ncc3C(=O)Nc3cccc(F)c3)c2O)cc1 587946843 YYSFHCMMQAEILB-UHFFFAOYSA-N 436.468 4.334 0 1 IIAF COc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1 1772580398 DVQKIDOANTZSNP-UHFFFAOYSA-N 444.535 4.079 0 1 IIAF C=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C 1772608306 FLMYJFDSFOGONQ-UHFFFAOYSA-N 444.539 4.197 0 1 IIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2OC)c(OC)c1 772912 IEQCXZPYNIWWNX-UKILVPOCSA-N 446.503 4.121 0 1 IIAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCCN1CCCC1 4206029 OTCNKTAAXHEYQK-FYYLOGMGSA-N 441.959 4.043 0 1 IIAF NC(=O)N1C(=O)/C(=C(\OC(=O)c2ccccn2)c2cccs2)c2cc(F)c(Cl)cc21 29479192 HBJTXOYQJSTQOV-MSUUIHNZSA-N 443.843 4.086 0 1 IIAF C[C@@H](Oc1cc(-c2cnc3ccc(CO)cn23)sc1C(N)=O)c1ccccc1Cl 43011768 BMJXYGYKLFZMCK-GFCCVEGCSA-N 427.913 4.447 0 1 IIAF CCCC[C@H](C(=O)COC(=O)c1c(C)cccc1C)n1cc(C2(N)CCCCC2)nn1 70463258 VFBVDOGXZVAKCA-LJQANCHMSA-N 426.561 4.170 0 1 IIAF CC(=O)Nc1ccc(CC(=O)N(C)C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1 84604666 PTFCJKSVMIWRPR-UHFFFAOYSA-N 447.501 4.329 0 1 IIAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95577931 SXYCZGAPAXCYEA-NRFANRHFSA-N 444.959 4.101 0 1 IIAF COc1ccc2sc(CNc3nncc(-c4cc(NC(C)=O)ccc4Cl)n3)nc2c1 95582250 ITBDTBLSEJBEBT-UHFFFAOYSA-N 440.916 4.381 0 1 IIAF O=C(Nc1cccc(Cl)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1cccnc1 95894242 TUENVKXVTZKFQN-VJBWXMMDSA-N 434.927 4.116 0 1 IIAF COc1ncccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)nc1 169695053 KUEHHYWBXIVVJF-RBUKOAKNSA-N 449.532 4.102 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cc(F)ccc1F 203893778 FWSVAPQZJBFMHG-IBGZPJMESA-N 426.419 4.290 0 1 IIAF O=S(=O)(Nc1ncns1)c1ccc2c([C@H]3CCCN3c3ccccn3)cccc2c1 206154615 NXQYMXOJCSEXIT-LJQANCHMSA-N 437.550 4.229 0 1 IIAF C/C(O)=C/CC(=O)O[C@H]1C[C@@H](OC(=O)C/C=C(/C)O)C(C)(C)[C@H]2[C@@H]3[C@H](C)CC(=O)[C@H]2[C@]13C 238776513 QWCFOIMUSPVFCU-XSOAEXBMSA-N 448.556 4.421 0 1 IIAF O=C(NCCc1ccncc1)C1CCN(C(=O)c2ccccc2Nc2ccccc2)CC1 299858442 ROIYJYQMNNXFEU-UHFFFAOYSA-N 428.536 4.036 0 1 IIAF O=S(=O)(c1ccc(Cl)c(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1)N1CCC1 586955862 OMJDGRYFDPXTSX-UHFFFAOYSA-N 431.823 4.176 0 1 IIAF O=C(Nc1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1)c1ccc(Br)cc1 586985304 MWIWUJGZWMCIHU-UHFFFAOYSA-N 442.298 4.029 0 1 IIAF COc1cc2c(c3oc(=O)c4c(c13)Cc1c-4nc3cccc4c3c1CC4)[C@@H]1CCO[C@@H]1O2 587215463 HYCLTMCJJWNHPG-WHDAMIPWSA-N 425.440 4.242 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)C[C@H]1F)CC2=O 587471706 MKANZZBXJJEPOS-ZJSXRUAMSA-N 427.472 4.429 0 1 IIAF CCOC(=O)Cn1c(C)cc2c1CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574838 CGENHUVAKSVUCF-ZEQKJWHPSA-N 447.487 4.259 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(I)c[nH]2)N1 587733698 PJWFPZACVJRSFU-UOWDBTKRSA-N 435.078 4.145 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Cl)cc2S(C)(=O)=O)N1 587851955 YONRYTDMDSMXTK-HUTHGQBESA-N 432.742 4.269 0 1 IIAF COc1cc(/C=C2\C(=O)Nc3ccc(C)cc32)ccc1OCC(=O)N1CCc2ccccc21 653861911 ZJWJAIVMYKFXCS-STZFKDTASA-N 440.499 4.464 0 1 IIAF COC(=O)[C@@H]1CCc2occc2[C@@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962643265 QDIAEJHWMXKTQM-DDZLNHKNSA-N 428.532 4.006 0 1 IIAF O=C(NC1C[C@@H]2CC[C@H](C1)N2)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772635486 YVNNDRTWWNTLGY-SJPCQFCGSA-N 442.441 4.454 0 1 IIAF CC1(c2cccc(Cl)c2)CCN(CCc2cnn(-c3nccc4c(O)ncnc34)c2)CC1 1857611253 BPCMQRINPLMHHT-UHFFFAOYSA-N 448.958 4.166 0 1 IIAF C[C@H]1CCCCN1CCCNCCc1ccc(CNCCCN2CCCC[C@@H]2C)cc1 1857628916 HSKHKHDYBLAYFR-DQEYMECFSA-N 428.709 4.437 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 767858 IZXUGTFRUVHNDV-QNWVGRARSA-N 438.886 4.421 0 1 IIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCCN1CCCC1 4054975 BEOLMCMQDCUOCB-GMAHTHKFSA-N 441.959 4.043 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216316 RUOUPOVYMKKCQO-ORYQWCPZSA-N 437.943 4.230 0 1 IIAF C[C@@H](CN1CCN(c2cc(Cl)ccc2Cl)CC1)N1C(=O)CC2(CCCC2)CC1=O 13560144 RPADCEVSPXUEKK-INIZCTEOSA-N 438.399 4.213 0 1 IIAF O=C(O)C[C@@H](c1cccnc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 13973070 NNOYJUNBGWLDGM-DEOSSOPVSA-N 442.519 4.475 0 1 IIAF CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(SC)cc2)cc1OC 28392564 OGTOAPUDELAZCY-UHFFFAOYSA-N 430.574 4.133 0 1 IIAF O=C(N[C@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C1CC1 29038742 LSIUKLXQSPBSEE-QHCPKHFHSA-N 446.620 4.175 0 1 IIAF COC(=O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1 36375676 XEOFQQNEFSKVDY-SHQCIBLASA-N 445.515 4.120 0 1 IIAF CCOC(=O)CN[P@@](=O)(OCC)[C@H](NC(=O)OCc1ccccc1)c1ccc(C)cc1 38562436 NQJKMGCYSMVIFG-BGOLNKOXSA-N 448.456 4.302 0 1 IIAF biogenic O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccccc1 40742995 IUKGSTWXUDSCOV-CZSZKKDXSA-N 446.572 4.411 0 1 IIAF O=C(O)c1ccccc1C(=O)NCCOC(=S)Nc1ccc(Cl)c(Cl)c1Cl 40943201 HSAHBSFCBZFIMI-UHFFFAOYSA-N 447.727 4.488 0 1 IIAF CCCN1CCC2(CC1)N[C@H](C(=O)NCCC(C)C)Cc1c2[nH]c2cc(Cl)ccc12 45187703 OTAFAHXQBHWVEU-NRFANRHFSA-N 431.024 4.199 0 1 IIAF COc1ccc2cc3[n+](cc2c1OC(=O)Cc1cccs1)CCc1cc2c(cc1-3)OCO2 71295559 ZPLXTRDVKFWIRB-UHFFFAOYSA-N 446.504 4.297 0 1 IIAF O[C@H](CSc1nnnn1-c1ccccc1)Cn1c(-c2ccccc2)cc2ccccc21 84728364 WBRYOTDYDXBOSP-NRFANRHFSA-N 427.533 4.437 0 1 IIAF COc1cc(/C=C/C(=O)Nc2ccc(C)cc2N)ccc1OCC(=O)Nc1ccccc1F 96938649 FIUTWKWEXKSRKK-FMIVXFBMSA-N 449.482 4.394 0 1 IIAF CCC(=O)N1N=C(c2ccc(N3CCOCC3)cc2)C[C@@H]1c1ccc(Br)cc1 103205879 FNAWHPRJEIFGHK-OAQYLSRUSA-N 442.357 4.373 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)CCNCC2 115009639 VXDPOBGRTAEDOE-UHFFFAOYSA-N 438.453 4.098 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc3ccncc3c2)c2cc[nH]c2c1=O 146477247 WLJUSPQUOLPNIO-UHFFFAOYSA-N 445.500 4.278 0 1 IIAF O=C(O)CCc1ccccc1C[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)Nc2ccccc2)co1 169366612 FIFVGLFJEDRBIS-IEEQIXEPSA-N 446.503 4.448 0 1 IIAF COc1ccccc1Cc1c2c(nn1C)CCc1cnc(Nc3ccccc3OC)nc1-2 169702175 DKOIHZUERBGPFV-UHFFFAOYSA-N 427.508 4.327 0 1 IIAF CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 169706652 VPDNDKVTVBIAKG-UHFFFAOYSA-N 442.571 4.421 0 1 IIAF O=C(N[C@H]1CCCCN(CCc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205011424 NNYYKHSTQWDIPT-QHCPKHFHSA-N 439.563 4.452 0 1 IIAF O=C(NC[C@@H](c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1cccc(Cl)c1Cl 207596013 BWHYGUWMMRBMGY-HNNXBMFYSA-N 448.272 4.211 0 1 IIAF Cc1ncc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1ccnc(N2CCOCC2)c1 220718462 ZAPJTTHBHRSAGS-UHFFFAOYSA-N 439.466 4.048 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1 299878780 JSSBTHDDNWSSGB-OMPVRFEVSA-N 449.594 4.498 0 1 IIAF CC(=O)Oc1ccn2cc(-c3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)nc2c1 473105977 VOUKLYAGCLDQAG-UHFFFAOYSA-N 433.468 4.278 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3c(S)nc(S)nc3[nH]2)C[C@H]2CCCC[C@@H]21 587026516 LLABPCHSRXKVKA-AGIUHOORSA-N 431.612 4.067 0 1 IIAF CC(C)(C)OC(=O)N1CCO[C@H]([C@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587512855 GABPQVXMRPNXQZ-SQJMNOBHSA-N 427.541 4.315 0 1 IIAF CN1CCN(c2ccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587595523 OWMZWLVSNDSCDC-OZXSUGGESA-N 430.504 4.021 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661999 VWXSYQSGUBLZNL-IBGZPJMESA-N 437.471 4.242 0 1 IIAF COc1cccc([C@]2(c3c(OC)cccc3OC)NCCc3c(OC)ccc(Cl)c32)n1 963259662 SJRGVBYJRCYWIC-DEOSSOPVSA-N 440.927 4.207 0 1 IIAF COc1ccccc1-c1cc(CN2CCN(c3ccccc3OC)CC2)cc2c1OCO2 1772653143 GWZQOWNCFVYXHK-UHFFFAOYSA-N 432.520 4.422 0 1 IIAF CN1CCC(Cn2nc(-c3ccc4cc(OC5CC5)ccc4c3)c3c(N)ncnc32)CC1 1857533858 KYASUVSAKOTGNF-UHFFFAOYSA-N 428.540 4.112 0 1 IIAF CC[C@@H](C)n1nc(C)c2c1NC(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1 1857557495 PITWDDYFZTVKRG-YDFBLROQSA-N 434.515 4.493 0 1 IIAF COc1ccc(C2=Nc3ccccc3N(C(=O)c3cccnc3)[C@@H]2C(=O)NC(C)(C)C)cc1 199239383 UHQQOQFWRAQRSD-QHCPKHFHSA-N 442.519 4.155 0 3 IIAF CC(/C=N/OCCCN)=C\[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 3948852 GIZAEZPLWLWLLO-YXYFVQLZSA-N 432.649 4.419 0 1 IIAF CC1(C)C[C@H](NC(=O)c2ccccc2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 12531560 JEAWDPPGGHIQAA-KCXKOMAXSA-N 426.601 4.155 0 1 IIAF biogenic COc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1 13672418 FCFLOOFPFSUWMV-UHFFFAOYSA-N 433.855 4.381 0 1 IIAF COC1(OC)CCN(c2nc(Nc3ccc(Cl)cc3)c3nc(C(C)C)[nH]c3n2)CC1 26734856 GTAYPQFTZHINJA-UHFFFAOYSA-N 430.940 4.463 0 1 IIAF COc1cc2c(cc1OC)S[C@@H](C(=O)CCc1cc[n+](Cc3ccsc3)cc1)C2 28398068 VSTZXOFXIHXLHI-HSZRJFAPSA-N 426.583 4.320 0 1 IIAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C(C)(C)C)c3ccccc32)CC1 36188194 GONNTLWNUJNXFW-UHFFFAOYSA-N 425.964 4.195 0 1 IIAF COc1ccc(N)c([C@H]2c3cc(OC)c(OC)cc3CCN2CCOc2ccccc2)c1 40900199 VJZFDRVFVFTTIM-AREMUKBSSA-N 434.536 4.321 0 1 IIAF O=C(OC[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCc1ccccc1)N1CCCC1 45339848 KPZUWVSPYHLSFM-QHCPKHFHSA-N 431.536 4.459 0 1 IIAF COc1ccccc1-c1csc(N[C@@H](Cc2c[nH]cn2)C(=O)NC2CCCCC2)n1 82192224 YCWPNCPQQBFHIQ-SFHVURJKSA-N 425.558 4.014 0 1 IIAF C/C=C/[C@H]1[C@H](C(=O)c2c(O)c(-c3ccc(O)cc3)c[nH]c2=O)C=C(C)[C@H]2CC[C@H](CO)C[C@@H]21 96910163 OGVXCQFDLWNWTO-BEJQUAOBSA-N 449.547 4.429 0 1 IIAF C[C@H](CNC(=O)c1cc(-c2ccoc2)nc2ccccc12)C(=O)NCCNc1ccccc1 96913766 AHHXIWVBCWHDBD-GOSISDBHSA-N 442.519 4.089 0 1 IIAF C[C@@H](CCC[C@@H](C)CO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 118933492 XJZGNVBLVFOSKJ-YSCDLKTHSA-N 436.677 4.383 0 1 IIAF in-man O=C(c1ccc(-c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)cc1)N1CCCC1 139641854 IQQWFCVQDZSDRM-UHFFFAOYSA-N 431.511 4.282 0 1 IIAF C[C@H]1CC[C@@H](N)CN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12 144140714 DFKOCMIZZATJNQ-LSDHHAIUSA-N 435.482 4.129 0 1 IIAF CN(C)c1ccc(-c2cc(NCCNc3cc(-c4ccc(N(C)C)cc4)[nH]n3)n[nH]2)cc1 147097133 VKXHTNNQVMZTTQ-UHFFFAOYSA-N 430.560 4.123 0 1 IIAF O=C(NCCCCCCNC(=O)N1Cc2ccc(C(F)(F)F)cc2C1)c1cccnc1 167153239 LBMKUHVBITZZRG-UHFFFAOYSA-N 434.462 4.116 0 1 IIAF COC(=O)c1ccc2[nH]c([C@H]3C(=O)N(C)c4c(Br)cccc43)c(N=O)c2c1 169729492 XMEYZZHYTYIPQK-AWEZNQCLSA-N 428.242 4.223 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@@H](/C=C/C(F)(F)F)C2 195374307 IWSZRDMRWOHUTO-OCNUNTEFSA-N 431.867 4.248 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c([C@H]3CCCN3C3CCOCC3)cccc2c1 206159718 GYTPUOBOWROIAG-OAQYLSRUSA-N 443.594 4.413 0 1 IIAF CCCCc1cc(=O)oc2cc(OCc3nc4nc(Br)c[nH]c-4n3)ccc12 586918650 PGLFTUQEDYCNIO-UHFFFAOYSA-N 429.274 4.095 0 1 IIAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)cc(F)cc3[nH]2)cc1 586937994 HYXBWBWWVGGSGZ-SNVBAGLBSA-N 426.311 4.208 0 1 IIAF O=S(=O)(NCCc1nc2cc(Cl)nc(Cl)c2[nH]1)c1c(Cl)cccc1Cl 586942817 LORZQJNDZRETFC-UHFFFAOYSA-N 440.139 4.093 0 1 IIAF O=C(O)c1cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1F 586962517 XKFFIPKWMKUMFR-CWVNLOTRSA-N 443.500 4.095 0 1 IIAF Cc1cc(-c2nc3cc(F)c(-n4cccn4)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587122982 APOHKXFJFWEXMZ-UHFFFAOYSA-N 439.394 4.125 0 1 IIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCC(=O)N5)c(F)c2)c1 587147707 QNCKIVQPSNNHIF-UHFFFAOYSA-N 433.395 4.074 0 1 IIAF C[C@]1(c2cn(Cc3ccccc3)nn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342526 OAOKAOLBKJUEQG-ILBGXUMGSA-N 429.451 4.445 0 1 IIAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Br)cc1OC(C)=O 587410959 AKNMAFIKKDWLND-SZNDQCEHSA-N 447.281 4.270 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cnc(C)n1-c1ccc(Br)cc1)[C@@H](C2)C3=O 587421049 ZYPKJMOWXWKSNO-KKSFZXQISA-N 425.282 4.441 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cn(CC(=O)O)nc1-c1ccc(OC)cc1)CC2=O 587479397 ZHEKKVFVSZFYCC-OAQYLSRUSA-N 436.464 4.008 0 1 IIAF Cc1c(C(=O)C[C@@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587704670 JHUJNRJMEDIYJL-HUTHGQBESA-N 448.258 4.195 0 1 IIAF CC(=O)OC[C@]1(c2ccc(F)cc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587724018 DJEUSHWEXPHBRK-APBUJDDRSA-N 428.248 4.207 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(c3ccc(C(=O)O)cc3)CC2)N1 587768201 LKKQXUOBQGUAGJ-ZDUSSCGKSA-N 433.321 4.316 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C[C@H]2[C@](C)(CC[C@@H](C)[C@@]2(C)CC[C@H](C)CC(=O)O)[C@]1(C)O 2356623188 SLLFJZSGGGXBNN-YAWPJHCBSA-N 438.605 4.330 0 1 IIAF FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cncn3)nc12)[C@H]1CCCCN1 28527904 YRSRRAAXPPLRKW-HXUWFJFHSA-N 438.482 4.189 0 1 IIAF COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CN(c3cccc(F)c3)C2=O)cc1 29473978 SROFZMVMGQCTHO-UHFFFAOYSA-N 437.492 4.195 0 1 IIAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCCCN(C)C)c2c1 43120200 OJPHSUSQNHXPQL-UHFFFAOYSA-N 440.540 4.249 0 1 IIAF C[C@]1([C@@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(F)c(Cl)c2)C1=O 72177670 TXXCSMRCEMUUOZ-WMLDXEAASA-N 444.709 4.382 0 1 IIAF O=c1nc(N(Cc2ccncc2)c2cccnc2)oc2cc(OCc3ccncc3)ccc12 95559885 FWCXLOHRGZFZAV-UHFFFAOYSA-N 437.459 4.290 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@H](c3cccc(F)c3)C2)cc1 95563918 TWTHDBJMRQWRBZ-XUZZJYLKSA-N 432.451 4.352 0 1 IIAF COc1ccc(-c2nn(C(=O)NC3CCCCC3)c(=O)n2-c2ccc(Cl)cc2)cc1 103262311 WEVOFRYSYXJTPA-UHFFFAOYSA-N 426.904 4.253 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@@H](N4CCC(N)CC4)CC3)cc12 114713530 BYXDQJDRZRFHOB-WGSAOQKQSA-N 443.661 4.376 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cc5)cc4=O)nc31)CNCCC2 115012783 UNCXXSWAZMEUQV-UHFFFAOYSA-N 438.453 4.446 0 1 IIAF C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccc(F)cc3)cc2)CC1 143490601 UJEQKTJHPTXLRC-UHFFFAOYSA-N 447.514 4.494 0 1 IIAF COc1ccc([C@@H](CC(=O)N2C[C@H](C)C[C@@H](C)C2)c2c(O)cc(OC)cc2OC)cc1 169296496 GOUYMHDDFNCEJM-CBGDNZLLSA-N 427.541 4.445 0 1 IIAF CCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3C)cc2)c(CC)c1CC(=O)O 169703187 RKPAETNNPDDHDM-UHFFFAOYSA-N 444.535 4.427 0 1 IIAF C[Si]1(C)CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)C(=O)c2ccccc21 170110821 FLDCEHWXDRNEEH-UHFFFAOYSA-N 449.646 4.172 0 1 IIAF O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)N3CCC[C@@H]3C(=O)O)nc2)cc1 205064562 GKKGQYUDPJMUAL-OAQYLSRUSA-N 430.464 4.082 0 1 IIAF CC(=O)OC[C@@]12CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]3C(=CC[C@@H]21)CO[C@H]3O 261118522 JEKWLYYGSPKXIZ-BZYYLAFESA-N 446.628 4.461 0 1 IIAF COc1cncc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 586956364 IEWHGLSFEAGLDV-UHFFFAOYSA-N 440.912 4.038 0 1 IIAF Cc1ccc(-c2nnc(SCc3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)n2C)cc1 586965745 XNWSTKSVQGNRGP-UHFFFAOYSA-N 439.854 4.373 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(Cc3nc(-c4ccsc4)oc3C)[nH]c2c1 587026768 HTHHQJQHTCLRAW-UHFFFAOYSA-N 430.555 4.257 0 1 IIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=O)O)cc2[nH]1 587140043 ACCRMPMPNUBBAN-QGZVFWFLSA-N 439.896 4.119 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2cc(Cl)c(Cl)nc2[nH]1 587180919 RYXSORFMUDGKKG-UHFFFAOYSA-N 435.052 4.127 0 1 IIAF CN1CCN(c2ccc3nc(/C=C/c4cccc(I)c4)[nH]c3c2)CC1 587185083 WYEZBFREUHXVEF-VMPITWQZSA-N 444.320 4.090 0 1 IIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(F)cnc2[nH]1)OCc1ccccc1 587204686 RCHXNFBAAQLHGE-HXUWFJFHSA-N 448.454 4.198 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cn(CC(=O)NCc4ccco4)c4ccccc14)[C@@H](C2)C3=O 587431372 OHLGZBSKWHZGOR-SIBVEZHUSA-N 442.471 4.048 0 1 IIAF CCOc1ccc([C@]2(CCC(=O)O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587439978 FEQBZIZIIRRHGJ-OSPHWJPCSA-N 426.465 4.000 0 1 IIAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575121 AWCDMFYMLAPXBF-NBGIEHNGSA-N 448.475 4.433 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3cnc(Br)cn23)N1 587679569 GIIOWYFFJQDZGV-VPTHRUTESA-N 440.114 4.017 0 1 IIAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1ccnc1 587752359 CFYSHMBDDUCHPF-YEJXKQKISA-N 430.321 4.465 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587759745 VHIJHIBGEHOUTN-NSPYISDASA-N 431.309 4.441 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)Cc3nc(O)c(C(=O)O)cc32)N1 587778933 OZCLHNURQVKGHK-CWKPULSASA-N 449.320 4.137 0 1 IIAF COC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802890 ODJWLICXGJEFAK-MQJDWESPSA-N 447.304 4.029 0 1 IIAF COC(=O)/C=C/[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587806710 ILPGOPOIZWANNX-CGFBJWSVSA-N 434.305 4.104 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@]2(CS(=O)(=O)O)C3(C)C)N1 587841957 SPNBUSJOROSHGW-CLWWGOANSA-N 446.382 4.032 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nccc(-c2cn(C)nc2C)n1 587865867 MODUSTJKXYBTMK-UHFFFAOYSA-N 428.418 4.456 0 1 IIAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@H]2[C@H]1O 2356321142 QYGMSQVFVWORLE-OSNAKYBHSA-N 432.649 4.133 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@]2(C)[C@H](CC=C3CO[C@H](O)[C@@H]32)C1(C)C 2356414166 QIUKKMVHSSDMOM-VKMYGNSESA-N 432.557 4.090 0 1 IIAF Cc1ccc(S(=O)(=O)N2Cc3cc(-c4cccc(F)c4)ccc3-n3nncc3C2)cc1 72139932 RMDFWKKFWSDHIK-UHFFFAOYSA-N 434.496 4.086 0 3 IIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4054053 WXDYGMUHKRKTHS-LSQMVHIFSA-N 430.504 4.027 0 1 IIAF CCN(CC)CCN1C(=O)[C@@H](O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27736403 QDYPFYYQCPPKQF-SFTDATJTSA-N 434.989 4.231 0 1 IIAF COC[C@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)OC(C)=O 28220130 HYXLDRSBBJHPBU-LJQANCHMSA-N 440.414 4.444 0 1 IIAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccccc3)c3ccccc32)CC1 36089393 GEKVZVXSBBDWMH-UHFFFAOYSA-N 445.954 4.462 0 1 IIAF CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2Cl)C1=O 66104812 PFUKSWGPHRDSII-GHTZIAJQSA-N 428.319 4.180 0 1 IIAF C[C@]1([C@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(Cl)cc2)C1=O 72142652 FINSMSBVNUTYKR-RHSMWYFYSA-N 426.719 4.243 0 1 IIAF O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1nnc(Nc2ccccc2)s1 95596385 GEYWKBYQSMNMTL-UHFFFAOYSA-N 441.516 4.277 0 1 IIAF CCCC[C@H]1OC(=O)c2cc(NC(=O)c3ccccc3OCCCO[N+](=O)[O-])ccc21 95604126 DNWVMECWPQUJQN-HXUWFJFHSA-N 428.441 4.318 0 1 IIAF COc1ccccc1OCCN1C[C@@H](COc2ccc3[nH]c4ccccc4c3c2)OCC1=O 96939477 LHORLMYAKDMTSB-IBGZPJMESA-N 446.503 4.015 0 1 IIAF O=c1n(Cc2nnc(C3CC3)o2)nc2ccc(-c3ccc(Oc4ccc(F)cc4)cc3)cn12 113401443 ZOVVXDVDXFAXEL-UHFFFAOYSA-N 443.438 4.403 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(Cl)c4)c3)ncnc12 114347264 UFVBHPSYTMXORI-UHFFFAOYSA-N 431.883 4.247 0 1 IIAF O=C(OCCC[18F])[C@H]1[C@@H](c2cccc(/C=C\I)c2)C[C@@H]2CC[C@H]1N2 149577176 CYHDCZGFQGQXJH-OUPVAQSGSA-N 442.303 4.219 0 1 IIAF Cn1cc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)cn1 223683027 UPSAZHZFIQLYFV-IBGZPJMESA-N 441.564 4.136 0 1 IIAF O=C(O)[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1 299831635 FFEXMHIYYSEWRO-RZDIXWSQSA-N 438.503 4.393 0 1 IIAF O=[S@](CCCc1nc2cc(Br)cnc2[nH]1)c1ccc(Br)cc1 586958530 FXHODFNGRAZKLI-JOCHJYFZSA-N 443.164 4.223 0 1 IIAF COc1cc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2cc1OC 587155378 XZBFBVGFIWRNSF-UHFFFAOYSA-N 427.457 4.187 0 1 IIAF O=C(/C=C\c1nc2c(Br)cnc(Br)c2[nH]1)Nc1ccc(F)cc1 587166984 LVDCTJOMMAFUNT-WAYWQWQTSA-N 440.070 4.274 0 1 IIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(F)c(F)c(F)c2[nH]1)c1ccc(F)cc1 587169384 CHTDAUVLJXADLK-SFHVURJKSA-N 435.402 4.187 0 1 IIAF Fc1ccc(I)cc1-c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587182977 SGUDIXLXXVXJRE-UHFFFAOYSA-N 442.541 4.387 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(C)(C)C 587203667 GSCJFBJRHIRHOV-HNNXBMFYSA-N 440.548 4.104 0 1 IIAF CC(=O)NC1(c2nc3c(Br)cnc(Br)c3[nH]2)CCC(C)CC1 587234860 XVMNDEGTYBEMSM-UHFFFAOYSA-N 430.144 4.024 0 1 IIAF O=C1c2ccc(O)cc2O[C@](Cc2c[nH]c3ccccc23)(C(=O)O)[C@@H]1c1ccc(F)cc1 587345400 IYCMUORKKFCDNF-RDGATRHJSA-N 431.419 4.438 0 1 IIAF C[C@@]1(c2ccc(N3CCNCC3)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345882 QLSYOKPAGZXOHV-AHWVRZQESA-N 432.495 4.215 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1sccc1NC(=O)c1ccccc1C(=O)O)O2 587410451 MXBLAPHMUIYRBT-HSZRJFAPSA-N 436.489 4.470 0 1 IIAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1-c1ccc(F)cc1 587574428 ZTVIZZQFEDCMSX-YKSBVNFPSA-N 431.423 4.297 0 1 IIAF CCOC(=O)[C@]1(c2cc(C)c(OC)c(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595254 QMBWTDDFIBCOAD-HFZDXXHNSA-N 448.471 4.438 0 1 IIAF Cc1ccc(-c2cc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c3c(C)nn(C)c3n2)cc1 587652777 JLBCJCZKGDQNCU-UHFFFAOYSA-N 443.894 4.304 0 1 IIAF COC(=O)/C=C/[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587808396 NNGREHKEXRDDHQ-VRYNWLBCSA-N 434.305 4.104 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(-c2ccc(F)cc2)on1 587867367 CCAUXVHQIZEION-UHFFFAOYSA-N 432.333 4.455 0 1 IIAF COc1ccc(Oc2ccc([C@]3(C)NCCc4ccc(C(=O)N(C)C)cc43)c(C)n2)cc1 962929663 VMOUVMFVMKRKLO-SANMLTNESA-N 431.536 4.302 0 1 IIAF Cc1cc([C@@]2(c3ccc(Br)cc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)ccn1 963023112 ICYRVYGAYHAASV-UPCLLVRISA-N 448.364 4.498 0 1 IIAF O=C(Nc1ccnc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ccc(F)cc1 1772638927 KCCNKWJKWRCWLB-UHFFFAOYSA-N 438.547 4.134 0 1 IIAF CCN(CC)CCC[C@@H](C)N=c1cc[nH]c2c(=N[C@H](C)CCCN(CC)CC)cc[nH]c12 1857620561 NIAFQXMOBMHTFB-FGZHOGPDSA-N 442.696 4.318 0 1 IIAF COc1ccc(CCNC(=S)N[C@@H](C(=O)Nc2ccccc2)c2ccccc2)cc1OC 1857755142 LVYSZPMPJMVZNL-HSZRJFAPSA-N 449.576 4.090 0 1 IIAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(NS(=O)(=O)c4ccccc4)nc3[C@@H](C)[C@@H]21 2356314288 XWASZRZFTLHSOU-SKAFRKCOSA-N 446.594 4.198 0 1 IIAF O=C(N[C@H]1CCCCN(Cc2cccc(C(F)(F)F)c2)C1=O)c1ccc(F)c(F)c1 199412087 OLAQIDLHMXKFIK-SFHVURJKSA-N 426.385 4.295 0 3 IIAF CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 760174 FDGWNGQXQRILBU-JTHBVZDNSA-N 436.552 4.246 0 1 IIAF c1cc(C[n+]2ccc(N3CCCCC3)cc2)cc(C[n+]2ccc(N3CCCCC3)cc2)c1 13554570 PIXGUQGDCBLRCO-UHFFFAOYSA-N 428.624 4.339 0 1 IIAF COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OCCN4CCCCC4)cc3o2)cc1 40940530 BWCSALUNTFWFAG-UHFFFAOYSA-N 425.481 4.048 0 1 IIAF COc1ccc2c(OCc3ccccn3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 43017011 HGYVPWNROOVWLS-UHFFFAOYSA-N 443.479 4.070 0 1 IIAF CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(Cl)c1 71294349 QGARBUWBSXGPRD-UHFFFAOYSA-N 430.936 4.389 0 1 IIAF Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc3c2)cn1 71318946 XQHYPIHJXWTXPZ-UHFFFAOYSA-N 445.490 4.417 0 1 IIAF COc1cc([C@H]2SCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)ccc1O 72106777 HTTAPXUKVNMLMV-OAQYLSRUSA-N 429.929 4.289 0 1 IIAF NC(=O)[C@H]1CCCN(c2ncc(-c3nc4ccccc4s3)c(-c3ccccc3F)n2)C1 82175718 HGSPFXIHMLNARP-AWEZNQCLSA-N 433.512 4.261 0 1 IIAF CC1(C)C[C@@H](NCCc2ccccc2F)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 82177813 BDIDIZMDXDOICD-SIKLNZKXSA-N 426.532 4.169 0 1 IIAF C[C@H](Cc1nc2c(NCC3CC3)ncnc2n1CCCN1CCCC1=O)c1ccccc1 82186711 PPHUHGSWJNCPIR-GOSISDBHSA-N 432.572 4.007 0 1 IIAF Cc1c(CC2=NN(Cc3ccc(F)cc3F)C(=O)CC2)c2cc(F)ccc2n1CC(=O)O 95558389 ISLLQTIESCIYPR-UHFFFAOYSA-N 443.425 4.173 0 1 IIAF COc1ccc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccsc5)CC4)n3n2)cc1 95570798 AOOIESHWXUJQJB-UHFFFAOYSA-N 447.564 4.046 0 1 IIAF O=C(N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1)c1ccc(Cl)cc1 96168542 VVPDRKOFDBWLHJ-ZBFHGGJFSA-N 439.821 4.052 0 1 IIAF Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)nc1 96922568 YPLFRYDLOBKDSR-MSOLQXFVSA-N 433.409 4.316 0 1 IIAF Cc1c(Cl)cc(C(F)(F)F)c2nc(CCc3nc(N4CCCC4)nn3C3CC3)nn12 210607693 INSBMSXKAQMIQM-UHFFFAOYSA-N 439.873 4.022 0 1 IIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@@H](C)[C@H]3CCOC3)c2n1 223681901 MSIUXMHCDVIXKH-YJBOKZPZSA-N 445.527 4.014 0 1 IIAF C[C@@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 257791952 ZPTJKUUQUDRHTL-KHHOIADVSA-N 430.677 4.304 0 1 IIAF Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12 299871165 XYAVRRPPFMUDLX-UHFFFAOYSA-N 447.445 4.448 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586884918 KCINXLOVPZNURM-PMPSAXMXSA-N 437.521 4.011 0 1 IIAF O=[S@@](CCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(Br)cc1 586959197 JMEORPOVHBBGRZ-MHZLTWQESA-N 447.333 4.391 0 1 IIAF COc1cc(Br)cc(C=O)c1OCc1nc2cccc(Br)c2[nH]1 586979527 DYVNKSBZGZEDIA-UHFFFAOYSA-N 440.091 4.488 0 1 IIAF CC(=O)N[C@@H](Cc1nc2cc(C(F)(F)F)cnc2[nH]1)c1ccc(Br)cc1 586985272 MMNBYURCSHERHA-ZDUSSCGKSA-N 427.224 4.159 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)cc1 587043974 WPDUVMDJCRXLPT-KRWDZBQOSA-N 445.928 4.289 0 1 IIAF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c(O)ncnc2[nH]1 587119947 ZNSSBJUTKMQUPJ-MRVPVSSYSA-N 449.462 4.387 0 1 IIAF CCOC(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587240004 PTCIGKPNQVXTFT-HGDBAGAISA-N 443.544 4.295 0 1 IIAF O=C(O)CC[C@@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555647 HICBYGNYQLMXQN-OFNKIYASSA-N 426.371 4.392 0 1 IIAF C[C@@]1(c2ccc(NC(=O)CCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576092 FUNKNQYWMGARSB-RDGATRHJSA-N 447.443 4.073 0 1 IIAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)n3cc(C)cn3)c(=O)c3ccccc23)cc1OCC 587669150 JBWHQFKHQOXCDB-QGZVFWFLSA-N 446.507 4.267 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587773565 ZPUJIZQYXVXWGC-XZQWWODISA-N 425.342 4.490 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N3CCOCC3)s2)N1 587850570 ZWKMVKSQYAOIAH-CWTRNNRKSA-N 425.367 4.284 0 1 IIAF Cc1ccn2c([C@@]3(C)N[C@@H](C(=O)O)Cc4ccc(Cl)c(C(F)(F)F)c43)c(C)nc2c1 963188968 UVJBATLQGIFRJQ-VLIAUNLRSA-N 437.849 4.486 0 1 IIAF COC(=O)c1nc(C)sc1[C@]1(c2cccs2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963613619 VCUNQFXIWRAEDA-AMXDTQDGSA-N 444.578 4.143 0 1 IIAF Cc1ccccc1CC(=O)Nc1ccc(Oc2cccc(Cl)c2)c(S(N)(=O)=O)c1 1857581618 PDZXSDVDZUTJTM-UHFFFAOYSA-N 430.913 4.269 0 1 IIAF Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCC[C@H](F)C3)n2)c1 1857591377 BRPFIFBQKXYBDF-INIZCTEOSA-N 442.516 4.190 0 1 IIAF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1857623477 RKPBFMBKINKTPB-ILGNOOKASA-N 432.557 4.190 0 1 IIAF COc1ccc2nc(C[C@@H]3CN(C(=O)c4ccc(Cl)cc4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356303591 YUPHFBFVHQELJZ-HZPDHXFCSA-N 441.915 4.021 0 1 IIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC(C)C)[C@@H]1c1c[nH]c2ccccc12 9602873 KLADTRYBRCHEDW-ZEQRLZLVSA-N 433.552 4.257 0 1 IIAF C[C@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@H](C)N1 13758956 QFHHBHRTSRHQEF-GJZGRUSLSA-N 439.922 4.454 0 1 IIAF COc1ccc([C@]2(O)OC(=O)C(c3ccc(OC)cc3OC)=C2Cc2ccccc2)cc1 13761540 IAUHCACBQAIBNK-SANMLTNESA-N 432.472 4.111 0 1 IIAF CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1 26834122 VGKVWATXDPBYQQ-UHFFFAOYSA-N 447.516 4.430 0 1 IIAF O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2nccc(-c3ccco3)n2)CC1 28711650 JTBLAGDPFZXZCX-UHFFFAOYSA-N 446.885 4.263 0 1 IIAF CCOC(=O)CN[P@](=O)(OCC)[C@@H](NC(=O)OCc1ccccc1)c1ccc(C)cc1 38562437 NQJKMGCYSMVIFG-ROTAYESASA-N 448.456 4.302 0 1 IIAF biogenic Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3CNC(=O)C(C)C)c2n1 43016336 DMSVLPBDBXCIAW-UHFFFAOYSA-N 443.551 4.498 0 1 IIAF CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(OCc3ccccc3)c2)CC(C)(C)N1 66252058 CJGBRBFQENMLKR-UHFFFAOYSA-N 443.975 4.283 0 1 IIAF COc1cc2nc(N3CCOCC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 82126895 SNLFXRRQWAXMRC-UHFFFAOYSA-N 448.445 4.115 0 1 IIAF COc1cccc(N(C)C(=O)Cn2c(=O)n3c4c(cc(-c5ccccc5)cc42)CCC3)c1 95587698 MMBNZEBHBJJIPG-UHFFFAOYSA-N 427.504 4.088 0 1 IIAF COc1ccc([C@@H]2C3=C(CCCC3)Nc3[nH]c(=S)nc(NC(N)=S)c32)cc1OC 103175687 PVKXYKDKTZLKKC-OAHLLOKOSA-N 429.571 4.197 0 1 IIAF CC1=C(C(=O)N2CCOCC2)[C@@H](c2cccc(Br)c2)C2=C(O)CCCC2=N1 103897437 IKYQEMWXCBQZFG-LJQANCHMSA-N 431.330 4.116 0 1 IIAF COC[C@@H](C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ncc(C(=O)N(C)C)s2)c1 113755123 FIAQWKMYSOVFCE-MRXNPFEDSA-N 437.565 4.252 0 1 IIAF COc1ccccc1CN[C@H](C)CC(=O)N(Cc1ccc2c(c1)OCCCO2)CC(C)C 114099748 BOOLMJJMQWMHQM-HXUWFJFHSA-N 440.584 4.410 0 1 IIAF CC(C)(C)Cn1cc(-c2cc(C(N)=O)c3c(c2)[C@@](O)(C(F)(F)F)c2ccccc2-3)cn1 116910986 WNQDCKNQPGPVJH-JOCHJYFZSA-N 429.442 4.474 0 1 IIAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c([C@H]3CC[C@@H](O)CC3)n2)C1 169697097 ATEORQMBWPIYQV-JCECYMMASA-N 426.536 4.117 0 1 IIAF O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697181 LAGLIYNPBAJZEJ-BAGYTPMASA-N 442.600 4.229 0 1 IIAF CCCCCN(C)C(=O)N(C)CCCC/C=C\CCCCCCC(=O)NCC(=O)O 203750817 CTURKAXJTJYCFF-CLFYSBASSA-N 425.614 4.428 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccccc1F 203888967 AVGZKIWKXUSBPV-SFHVURJKSA-N 428.847 4.496 0 1 IIAF Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3CN3CCC(N)CC3)cc2F)cn1 224746542 IYXGRSUFQBWEMI-UHFFFAOYSA-N 445.464 4.474 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4CCC4)c3Cl)C2)cc1 261098272 FTKBTLCIAVZVRB-MGPUTAFESA-N 443.979 4.197 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC2C3CC4CC(C3)CC2C4)cc1F 261106251 HMFKZYSRVHWTLU-UHFFFAOYSA-N 433.545 4.129 0 1 IIAF Brc1cnc2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc2c1 587000339 MFLGBODOOFOWJT-OWOJBTEDSA-N 437.091 4.425 0 1 IIAF O=C1C[C@H](Cc2nc3cc4c(cc3[nH]2)OCCCO4)c2c(Br)cccc2O1 587002337 DEANIPRDDSIJBH-NSHDSACASA-N 429.270 4.122 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(Br)cnc3[nH]2)cc1 587042153 IVZZNGJXCUFSEL-OAHLLOKOSA-N 433.331 4.007 0 1 IIAF CC(=O)Nc1ccc(O)c(-c2nc3cccc4c3c(c2CC(=O)O)-c2ccccc2C4=O)c1 587103416 GNQBSVONRIQTLQ-UHFFFAOYSA-N 438.439 4.404 0 1 IIAF CN(C)c1ncccc1-c1nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2[nH]1 587196493 XNCKFQSPBUMFKL-UHFFFAOYSA-N 427.917 4.145 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cccc(C(F)(F)F)c12 587558914 YEZIBBUULHEANK-LAUBAEHRSA-N 427.334 4.220 0 1 IIAF CC(C)(C)OC(=O)NCCCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658281 JVMBTPCPSDXGDN-UHFFFAOYSA-N 425.460 4.148 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2cnccc2N(C)C)(C(F)(F)F)N1 587709003 HDGCFJIJBHWGQS-BTDLBPIBSA-N 432.259 4.389 0 1 IIAF Cc1c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)nnn1-c1ccc(F)cc1 587735815 VIYNLCYIKGVUEF-BIBXISHDSA-N 433.300 4.414 0 1 IIAF CCOC(=O)COc1ccccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587795253 RBHDIBDUAHBTTC-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587840093 JJUOGSUIJVTOON-KRGWDZPISA-N 446.382 4.032 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C2/SCC(=O)N2C)(c2ccco2)N1 587858757 UCMLIOAMVIRYOR-WBMBCWDMSA-N 437.334 4.006 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nncc(-c2cc(C)ccc2C)n1 587867768 AEKIIENQNQZCFI-UHFFFAOYSA-N 426.402 4.431 0 1 IIAF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1cccc(Cl)c1)c1ccccn1 653869575 XCVLSIPYVDBWLL-QFIPXVFZSA-N 444.926 4.355 0 1 IIAF COCOc1cccc([C@@]2(c3cccnc3)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1 962638006 ONMWSOVXZGVNGU-HFJWLAOPSA-N 434.536 4.250 0 1 IIAF CCOC(=O)c1ccc(-c2ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)cc2)cc1F 962921955 NUQDAHXPBHDUQA-GOTSBHOMSA-N 437.442 4.497 0 1 IIAF CCOC(=O)CC[C@]1(c2ccc(C(C)(C)C)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962926015 SEZYXBKXMWGPIA-HHHXNRCGSA-N 436.596 4.419 0 1 IIAF CCc1ccc(-c2nc3ncccn3c2[C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963233542 OWNSOACPLVECCW-VWNXMTODSA-N 449.514 4.195 0 1 IIAF C[C@H]1C[C@H](CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C[C@@H](C)O1 1772655426 YJQYKCOMUJMJND-ZSBIGDGJSA-N 433.958 4.352 0 1 IIAF COc1cccc2nc(C[C@H]3CN(C(=O)c4ccc(Cl)cc4)CC[C@@H]3CC(=O)O)[nH]c12 2356303381 SQCQGICMUORNLS-CVEARBPZSA-N 441.915 4.021 0 1 IIAF CC(=O)Oc1cc2c(c3c1C[C@]1(O3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]31C)COC2=O 2356460931 PJESPSIKOWXXBQ-NVUUPAGFSA-N 428.525 4.189 0 1 IIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]3COC(=O)[C@@H]3C[C@H](OC(C)=O)[C@@H]21 2356786804 BBZYPUPVBCHXNI-ASUJTDSCSA-N 434.573 4.293 0 1 IIAF CC(C)CCCCCCCCC[C@@]1(O)C=C[C@H]2N(CCCCCNC(=N)N)CCCN21 2356849839 PYPSNQCVVFXSJL-UKILVPOCSA-N 435.701 4.399 0 1 IIAF Cn1c(=O)c2cc(NC(=O)Nc3cccnc3)ccc2n1Cc1cccc(C(F)(F)F)c1 61903107 XDXVVESXXRPOTJ-UHFFFAOYSA-N 441.413 4.446 0 3 IIAF CCOC(=O)C[C@@](C)(O)C[C@H](O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 13730513 RCXLOTKQLBBQSE-CYFREDJKSA-N 440.565 4.291 0 1 IIAF CC[C@H](/C=C/C(=O)OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 26824448 IJRWRMFNPYXLPH-WGNZRQHJSA-N 433.633 4.236 0 1 IIAF CC(C)[C@H](C)Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)ccn1 40861892 REHAUQAQYJALOK-KBXCAEBGSA-N 430.549 4.180 0 1 IIAF CS(=O)(=O)c1ccc(-c2cnc([C@@H](O)c3ccccc3)nc2-c2ccc(F)cc2)cc1 43062441 GEQJBYFLKSKJBG-QHCPKHFHSA-N 434.492 4.435 0 1 IIAF CCOC(=O)CCNC(=O)NC(=O)[C@H](CC1CCCC1)c1ccc(Cl)c(Cl)c1 49070146 GGBZRGGAZMIDNJ-OAHLLOKOSA-N 429.344 4.436 0 1 IIAF CCOC(=O)[C@@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 73389751 JKQMKEDGPRUGJG-SECBINFHSA-N 441.575 4.384 0 1 IIAF COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2 84617270 VIQYGEOSRSOQKW-UHFFFAOYSA-N 426.542 4.117 0 1 IIAF CCN(CC)[C@H]1CC[C@H](NC(=O)[C@@]2(NC(=O)OCC(C)C)CCc3ccccc3C2)CC1 101035172 UZJVGVSTWUMJNT-MVERNJQCSA-N 443.632 4.066 0 1 IIAF CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1[C@@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2 101059613 MTOLJUPHQKMSMQ-VSLCBZMMSA-N 441.934 4.326 0 1 IIAF Cc1ccc(-c2cc(C(F)(F)F)n(-c3nc4ccc(S(N)(=O)=O)cc4s3)n2)cc1 103206492 YOQRDFKOECAXSW-UHFFFAOYSA-N 438.456 4.124 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccc(C)o4)[C@H]3c3cccc(O)c3)sc2c1 169693273 UJSMWESZJGFIKV-WOJBJXKFSA-N 446.484 4.368 0 1 IIAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@@H]2CCN(c3ccc(F)c(C(F)(F)F)n3)C2)cc1 169709258 XOYFHQQHUBUNAZ-XJKSGUPXSA-N 440.441 4.229 0 1 IIAF CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)cc1Cl 200520146 OWVXHUYXGFSYQY-UHFFFAOYSA-N 446.910 4.358 0 1 IIAF CNC(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1 208229208 XOJBZPHSXJQVMG-UHFFFAOYSA-N 438.491 4.203 0 1 IIAF C[C@@H]1CN(C(=O)c2cc3cc(Br)ncc3n2C)Cc2ccc(CN(C)C)cc21 222177831 BSGIKRCNMBTGEB-CQSZACIVSA-N 441.373 4.157 0 1 IIAF in-vitro Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341 253852931 NYZTYOCWQZDJNH-KQJOOZQHSA-N 443.587 4.469 0 1 IIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCCCO2)nc1F 299867916 QTGBHMFEKAKYCO-DEOSSOPVSA-N 448.429 4.267 0 1 IIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299874570 BPDFCFXCLFQRAJ-POZUXBRTSA-N 425.287 4.111 0 1 IIAF Nc1ccccc1NC(=O)CCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2 473114936 PMKNIAHGNJYPNY-RGEXLXHISA-N 443.507 4.227 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 586937935 SFPCMJRDFIZFAU-OAHLLOKOSA-N 429.489 4.354 0 1 IIAF Cc1ccc(-n2ccnc2SCc2nc3ccc(CN4CCOCC4)cc3[nH]2)c(C)c1 586966068 CMJWOKZTUHEWON-UHFFFAOYSA-N 433.581 4.490 0 1 IIAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)c1nc3ccc(O)c4c3c(c12)-c1ccccc1C4=O 586993449 IHDNWUNEHQDSDV-JBEBIEQOSA-N 435.501 4.195 0 1 IIAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587034859 MFVPDOUHNBKEQO-OAHLLOKOSA-N 429.523 4.296 0 1 IIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4nc(Cl)c[nH]c-4n3)nc2n1 587115009 CUOBNZSLCWVYCI-UHFFFAOYSA-N 427.843 4.424 0 1 IIAF O=C(c1cncn1-c1ccc(F)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658126 HEPGQVUNEFBEGB-UHFFFAOYSA-N 428.398 4.216 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)n1cc(Br)cn1 587861918 YCPQXDSEYKHPJQ-JTQLQIEISA-N 443.223 4.438 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(C(=O)OC(C)(C)C)nc1 587867688 MQJCKQNODJMFDF-UHFFFAOYSA-N 448.401 4.011 0 1 IIAF CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)C[C@](N)(CO)CC4)o2)cc1C(F)(F)F 1772620626 YCMGLCRZYQOKPX-QFIPXVFZSA-N 447.457 4.388 0 1 IIAF COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCN3CCOCC3)c(OC)c2)ccc1O 1772638090 DBSYNUPYLFCIGS-UXHICEINSA-N 443.584 4.178 0 1 IIAF COc1ccccc1N1CCN(C[C@H]2OCCOC2(c2ccccc2)c2ccccc2)CC1 1857543349 UJRXZWAABVTTPQ-HHHXNRCGSA-N 444.575 4.176 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccc(F)cc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 1857554883 NRTOQQUFECNALA-IPJJNNNSSA-N 444.399 4.135 0 1 IIAF C[C@H]1C[C@H](O)[C@]2(O[C@H]1O)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356627217 ALUAOJVITKTBMV-FPPZBFAVSA-N 446.628 4.003 0 1 IIAF C[C@@H]1CC[C@]2(NC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2[C@H]1O 2356639107 FBBNBCYJERUAGT-PWTNBIGXSA-N 431.661 4.338 0 1 IIAF CC(C)=CCCC(C)=CCC[C@]1(C)O[C@]2(C[C@@H]1O)OC(=O)c1ccc(O)cc1OC2=O 2356674314 CXEHICLYVOSEOG-OYDLWJJNSA-N 430.497 4.177 0 1 IIAF CCc1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cn2c1N(C)CCC(C)C 61907085 ISMKWDIRGIRTQC-UHFFFAOYSA-N 433.600 4.341 0 3 IIAF CCOC(=O)Nc1ccc2c(c1)[C@]1(CC(=O)N(CC(C)C)[C@H]1c1ccccc1)C(=O)N2C 203469947 KCHOMGHORSQQST-DHLKQENFSA-N 435.524 4.099 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCC(C)(C)CO 771496 JDJNXNBMQSBDOJ-FPOVZHCZSA-N 448.922 4.104 0 1 IIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1 4208038 LBKAGXRFIYYILL-AKFKNWHVSA-N 434.923 4.152 0 1 IIAF Cc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)N4CCCc5ccccc54)c32)cc1 8604624 FQTVZIDIKNUVIZ-UHFFFAOYSA-N 426.520 4.092 0 1 IIAF N[C@H](CC1CCCCC1)[P@](=O)(O)C/C(=C\c1ccc(Br)cc1)C(=O)O 27102223 UUKCZAOMOHMMFV-OBHPCNEJSA-N 430.279 4.443 0 1 IIAF ClC(Cl)(Cl)c1nc(NCCCN2CCCC2)nc(C(Cl)(Cl)Cl)n1 29569595 SMKKXRVQBTZVCX-UHFFFAOYSA-N 442.005 4.423 0 1 IIAF CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2ccc(O)cc2C1 43021789 WSQNSMNIIQXLQN-AREMUKBSSA-N 446.639 4.261 0 1 IIAF O=C(NCCNc1noc(-c2sccc2Br)n1)c1ccc(Cl)cc1 45168365 ICMNEQAQSRHIQJ-UHFFFAOYSA-N 427.711 4.056 0 1 IIAF O=S(=O)(c1cccc(F)c1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1 71296590 ZBAPMIJXFBFWRI-UHFFFAOYSA-N 446.935 4.201 0 1 IIAF COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)cc(SC(C)C)n(C3CC3)c12 72177015 VKGWXVWZQFDWLR-KBXCAEBGSA-N 431.577 4.173 0 1 IIAF CCCCOCCCNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085224 PFAXUJPSBNPCEJ-QHCPKHFHSA-N 449.551 4.422 0 1 IIAF CC(C)(C)CCNc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](CC1CCCCC1)N2 82209025 HNXXHYJWIPFFJT-FQEVSTJZSA-N 439.604 4.066 0 1 IIAF CN(C)c1cc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)ccn1 96170131 FBFDULHFAKEXMO-UHFFFAOYSA-N 432.911 4.035 0 1 IIAF O=C1COc2cc(CN3CCN(c4ccc(F)cc4)CC3)ccc2N1Cc1ccccc1 103249229 YALCSSZHZCSUTI-UHFFFAOYSA-N 431.511 4.074 0 1 IIAF C=C1CCCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc21 149556506 QXWHEAJZJNMBAH-UHFFFAOYSA-N 428.485 4.172 0 1 IIAF CCc1ccc([C@H]2C[C@@H](OC(=O)Nc3ccccc3)CN(C(=O)N3CCOCC3)C2)cc1 149698791 SPOGVGYDCOOOPI-JTHBVZDNSA-N 437.540 4.108 0 1 IIAF Cc1c(-c2ccc(Cl)cc2)sc(C(=O)N(C)C)c1-c1ccc(S(N)(=O)=O)cc1 201741148 VHCJGVRILQNFDJ-UHFFFAOYSA-N 434.970 4.393 0 1 IIAF C[C@H]1[C@H]2[C@](O)(C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 255237904 MUZWXBZUKVATLJ-UNSSSLRASA-N 444.612 4.213 0 1 IIAF COC(=O)N1C[C@@H]2CCc3nc4cccc5c4c(c3[C@H]2C[C@@H]1C(=O)O)-c1ccccc1C5=O 587105500 BKHDGABIOFRNTC-QKMWGZLOSA-N 442.471 4.018 0 1 IIAF COc1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587109540 XTILRCRHYMNJTP-INIZCTEOSA-N 425.432 4.116 0 1 IIAF O=C(O)c1cc(F)cc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12 587170256 MDIYUHCSNPKGQT-UHFFFAOYSA-N 435.433 4.069 0 1 IIAF Cc1cnc2[nH]c([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc2c1 587201839 CHFDCTOWQFGMHG-OAQYLSRUSA-N 444.491 4.367 0 1 IIAF CCOC(=O)[C@H](Cc1c(F)cccc1Cl)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421838 ASMCJMNMVVLLJI-VBURHUQHSA-N 432.875 4.416 0 1 IIAF Cc1nc(N)sc1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611763 JNDWZVSRBVQTBD-YADARESESA-N 430.485 4.645 0 1 IIAF CC[C@@H](C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)n1cc(Cl)cn1 587655454 HROXNBFFRPPPAR-SFHVURJKSA-N 428.826 4.483 0 1 IIAF COc1ncc(Br)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587684218 OXTMGDDJSOISRI-AYVTZFPOSA-N 430.115 4.378 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587808762 PDZQTXBPJZMNBA-ZKCQSVRFSA-N 432.333 4.492 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1C(=O)[C@@H]2C(=O)C1CC1 587824795 YRMZMOVOSSYWFX-LFVZLAKZSA-N 428.301 4.158 0 1 IIAF Cc1ccc(-c2cc(O)n(-c3ccc(N4CCN(C)CC4)c(Br)c3)c2O)cc1 587935337 DTSIRRWMAQFEQR-UHFFFAOYSA-N 442.357 4.378 0 1 IIAF COc1ccc(NCC[C@@]2(c3ccc4c(c3)OCO4)NCCc3c2c(C(C)C)nn3C)cc1 962915694 AWBGYDPBCOXEJY-SANMLTNESA-N 448.567 4.172 0 1 IIAF Cc1ccc([C@@]2(c3ccc4nc(O)oc4c3)NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1 963032752 SPBBVOLCKGYGEZ-DXPJPUQTSA-N 425.488 4.187 0 1 IIAF CC[C@]1(c2c(F)ccc(F)c2F)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963143118 MFMCZZZXMBVHCL-RBZFPXEDSA-N 442.459 4.460 0 1 IIAF COc1cc([C@H](c2cccc3ccccc23)N2C(=O)CC[C@@H]2C(=O)O)cc(OC)c1OC 1654624 AMDKQPGEPSRORG-AUSIDOKSSA-N 435.476 4.031 0 1 IIAF Cn1c(SCC(=O)Nc2cc(F)cc(F)c2)nnc1-c1ccccc1Br 2523943 BVAXGYLWEMGLIX-UHFFFAOYSA-N 439.285 4.254 0 1 IIAF Cc1ccc(-n2nc(C(=O)N(C)Cc3ccccc3)c3c4ccccc4n(C)c3c2=O)cc1 8609373 YMQNOXWJRBCOJW-UHFFFAOYSA-N 436.515 4.458 0 1 IIAF COc1ccc([C@]2(O)OC(=O)C(c3cc(OC)cc(OC)c3)=C2Cc2ccccc2)cc1 13761544 ZOSIIZNBOBYSGU-SANMLTNESA-N 432.472 4.111 0 1 IIAF N=C(N)c1ccc2scc([C@H](Cc3ccccc3)C(=O)N[C@@H]3CCCC[C@H]3C(=O)O)c2c1 28347282 QSCIZBQDANXSKY-SLYNCCJLSA-N 449.576 4.271 0 1 IIAF CNC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1 28350089 QAZQOPICDHYMLA-UHFFFAOYSA-N 443.500 4.231 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCCc1cccnc1 28525553 JWDOKNDGPMTOKG-RFDPFLLZSA-N 442.563 4.053 0 1 IIAF CC(C)NC(=O)[C@@]1(C)c2ccccc2C(=O)N(Cc2ccccc2)[C@H]1c1ccc(CO)cc1 36376076 VZHSIHCDTOUSRG-LSYYVWMOSA-N 442.559 4.359 0 1 IIAF COc1cccc(CN2C[C@]3(CC(C)(C)Oc4ccc(Br)cc43)OCC2=O)c1 40861793 MBDYMUQZVVFDSM-QFIPXVFZSA-N 446.341 4.273 0 1 IIAF O=S(=O)(c1cccc2ccccc12)c1cccc2oc(N3CCN(C4CCC4)CC3)nc12 40863138 OQLBUNURUSUBQN-UHFFFAOYSA-N 447.560 4.488 0 1 IIAF Cc1ccccc1CNc1ncnc2c1nc(-c1cccs1)n2CCCN1CCCC1=O 82180336 UBQAZFRDMDGZCE-UHFFFAOYSA-N 446.580 4.488 0 1 IIAF O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCC[C@@H](O)CO)cc21 95571927 VUFOQXTUIJWPGY-LJQANCHMSA-N 439.458 4.160 0 1 IIAF CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)CCC5)CC3)ccc2n1C[C@@H](O)CO 116250988 KVZMYJRGSRFFDD-HSZRJFAPSA-N 446.591 4.451 0 1 IIAF CCc1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4cccnc4)c3)c2n1 145430480 WERLZJSJTSMZOR-UHFFFAOYSA-N 434.503 4.393 0 1 IIAF CC[C@@H](C)COC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O 206827884 QLXHTGWBWQTYTG-KZULUSFZSA-N 438.933 4.390 0 1 IIAF CCn1cc(-c2nccc3cnc(Nc4ccc(-c5cnn(C)c5)cc4OC)nc23)cn1 207622830 RGUSJAJVJQYANO-UHFFFAOYSA-N 426.484 4.061 0 1 IIAF COc1cc2oc(-c3cccc(OC(=O)N4CCCCC4)c3)cc(=O)c2c(OC)c1OC 299871596 YUHVVTHWANBGSE-UHFFFAOYSA-N 439.464 4.471 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@H](C)CN(C)C 299876390 FPLQNUWECMIIGS-JEWAVWJGSA-N 447.938 4.036 0 1 IIAF CCOc1cc(/C=C/c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc(Br)c1OC 586978331 OOAXLXKPXPSZAH-SNAWJCMRSA-N 429.274 4.485 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc5[nH]ncc5cc4[nH]3)cc2)c1C(F)(F)F 587114870 KPCYRLSLWRIXTI-UHFFFAOYSA-N 440.385 4.487 0 1 IIAF NS(=O)(=O)c1cccc2nc([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)[nH]c12 587159055 LSETZOQUOWAGRS-IBGZPJMESA-N 431.876 4.171 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccncc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350595 XJDBOMCEPVSUSP-CHZKFRDHSA-N 447.462 4.306 0 1 IIAF Cc1nnc(N2CCC3(CC2)Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)s1 587375569 MWWSFCCNHVETOG-LJQANCHMSA-N 425.485 4.089 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCCC1OCCO1)([C@@H](C)NC(=O)OC(C)(C)C)O2 587389401 KGUAWUYHWHRKFI-VOIUYBSRSA-N 448.560 4.128 0 1 IIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587455657 PBLPDNXTYIHNDR-WGURPXDASA-N 428.440 4.207 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1cc(I)ccc1N)CC2=O 587469576 ATTULMIEDGREIL-IBGZPJMESA-N 437.277 4.412 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(Cc2ccccc2)CC[C@@H]1C(=O)OCC 587477380 XTRKNNPZPKZLIZ-QFQXNSOFSA-N 437.536 4.134 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)CC2=O 587482757 KASLSMXSEUJLIU-OAQYLSRUSA-N 441.572 4.068 0 1 IIAF COc1cc(OC)c([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC 587525491 PEYSFJYFAOFSKK-RUZDIDTESA-N 440.492 4.317 0 1 IIAF O=C(Nc1ccc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1)C1CC1 587657124 VZDKWCKLNWJMLB-UHFFFAOYSA-N 445.425 4.379 0 1 IIAF COc1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccnc1Br 587682102 MLUMYLSTCWPLQL-RTHLEPHNSA-N 430.115 4.378 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587805114 GPVVHWDIDRRDCN-LRTDBIEQSA-N 434.305 4.072 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nnc(O)c2ccccc12 587864305 JLXWVRQZJLWWLE-UHFFFAOYSA-N 428.370 4.305 0 1 IIAF CCOC(=O)[C@@H]1CN(c2ccccc2)CC[C@]12c1ccsc1CCN2Cc1cccn1C 962373383 LMNZGGMSEOMQBS-OZXSUGGESA-N 449.620 4.430 0 1 IIAF Cn1ccnc1[C@@]1(c2ccc(Cl)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962662662 IVHLLYJGXPKXSD-LOSJGSFVSA-N 446.938 4.012 0 1 IIAF COc1cc(C2=C[C@H](c3ccc(Br)cc3)NC(=S)N2)cc(OC)c1OC 1772601181 LINBQLVZGWTCPX-CQSZACIVSA-N 435.343 4.035 0 1 IIAF CCn1ncc2c1[C@@H](C)C[C@H](N=c1nc3c(-c4cc(F)c(F)c(F)c4C)cccn3[nH]1)C2 1857752354 TVOYUVMENVQSAF-WFASDCNBSA-N 440.473 4.291 0 1 IIAF COc1cc(O)c(C(N)=O)c2oc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c12 1857768404 ZRALMOZVWDZHPW-UHFFFAOYSA-N 442.777 4.479 0 1 IIAF CC(C)(O)Cn1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)cn1 1911578256 GVQWGYQWYKPSOI-UHFFFAOYSA-N 438.532 4.010 0 1 IIAF C[C@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356643286 NHTXVOKRJSZBJV-BYRHKHKJSA-N 444.704 4.025 0 1 IIAF NC(=O)[C@@H](Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1 13834141 GZBUZYYYGRMSFZ-OAQYLSRUSA-N 442.471 4.284 0 1 IIAF O=C(O)Cc1nn(Cc2cccc(-c3nc4ccccc4s3)c2)c(=O)c2ccccc12 13860816 BGHHGDWAAUYVET-UHFFFAOYSA-N 427.485 4.349 0 1 IIAF Cc1ccc2cc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)sc3nc2c1 20178734 NQGWMQNYKZOGHD-UHFFFAOYSA-N 445.544 4.445 0 1 IIAF COC(=O)Nc1nc2cc(C(=O)c3cc(CNC(=O)OC(C)(C)C)cs3)ccc2[nH]1 27412973 XIGJGOGOOCFYJY-UHFFFAOYSA-N 430.486 4.058 0 1 IIAF Nc1ccc(C[C@@H](C(=O)O)c2cn(Cc3cccc(Oc4ccc(F)cc4)c3)cn2)cn1 38210314 FTKURWJYNUMVKL-OAQYLSRUSA-N 432.455 4.251 0 1 IIAF O=C1Oc2ccc3ccccc3c2C[C@@H]1C(=O)c1ccccc1I 40950709 SFLCNHKQRVZMEP-MRXNPFEDSA-N 428.225 4.405 0 1 IIAF CCC[C@@H](C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)n1 45201832 HRKKDVOYJFIZRN-NQIIRXRSSA-N 427.593 4.407 0 1 IIAF O=C(c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccccc1)N1CCOCC1 82132856 VZKRYUFGGPFCHT-UHFFFAOYSA-N 442.441 4.247 0 1 IIAF COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@@H]2CCC[C@H](C1)N2Cc1ccc(F)cc1 100574749 PSOJUYFGYMSZHW-NNZMDNLPSA-N 431.939 4.385 0 1 IIAF COc1ccc(N2C(S)=N[C@@H]3c4cc(Cl)ccc4O[C@]2(C)[C@H]3C(=O)N(C)C)cc1 101674461 VEBAWMVXUXDVKE-DBXWQHBBSA-N 431.945 4.009 0 1 IIAF C[C@@]1(c2cc(Br)cc(NC(=O)c3ccc(Cl)cn3)c2)CCSC(N)=N1 141378154 QMKHYSVSHRKRDE-KRWDZBQOSA-N 439.766 4.417 0 1 IIAF Cc1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 147226008 XANWZEJOKCNMDQ-UHFFFAOYSA-N 426.402 4.451 0 1 IIAF O=S(=O)(Nc1ccc(-c2cnc3cn[nH]c3n2)cc1F)c1cc(Cl)ccc1Cl 148844309 XPTVVTRLVZNJAA-UHFFFAOYSA-N 438.271 4.267 0 1 IIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cc(C)ccc3F)cc2[nH]1 225273490 QJKUEVHNZGAIJX-XMMPIXPASA-N 446.438 4.043 0 1 IIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)nc4)nc32)CC1 261102828 GTQSNWXKTIFPBY-UAPYVXQJSA-N 442.571 4.279 0 1 IIAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2c(Br)cnc(Cl)c2[nH]1 586972329 HNOLMUPMGVYDRM-ZDUSSCGKSA-N 439.766 4.484 0 1 IIAF CC[C@H](c1nc2cc(Cl)nc(Cl)c2[nH]1)n1cc(I)c(C)n1 587186490 YNWNHGACJOROGW-SECBINFHSA-N 436.084 4.374 0 1 IIAF Cc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356908 LHZQMFJKFDATSP-WIOPSUGQSA-N 432.403 4.455 0 1 IIAF C[C@@]1(c2ccc(NS(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369564 KPTAMAHKIAPHKZ-GMAHTHKFSA-N 441.480 4.177 0 1 IIAF C[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587746596 HLGMZFFZYVYYEL-XUJVJEKNSA-N 443.357 4.426 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12C=C(Br)CCC2 963134160 CWDXCGATJNCBTF-SJKOYZFVSA-N 429.336 4.048 0 1 IIAF CC(C)(C)OC(=O)CNc1nnc(C(=O)c2nc3ccc(-c4ccccc4)cc3s2)o1 1772645345 RZYJFECIKZWMKO-UHFFFAOYSA-N 436.493 4.331 0 1 IIAF N[C@H]1CC[C@H](N=c2nc3c(ncn3C3CCCC3)c(Nc3ccc(Cl)cc3)[nH]2)CC1 1857761709 JEYXZKQSCPQWJD-JCNLHEQBSA-N 425.968 4.442 0 1 IIAF COc1cc(C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3F)cc2)cc(OC)c1OC 1911578969 CBQGXOHGPJYMBU-UHFFFAOYSA-N 442.418 4.495 0 1 IIAF CCCCN=c1[nH]c2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N(CC)CC)[C@H](O)[C@@H]1[C@H]2C 2356413945 CGEPVABIQUNBOM-RJDWYIMASA-N 435.678 4.335 0 1 IIAF C[C@H]1[C@@H]2[C@H](O[C@@]13CC[C@@H](C)CN3)[C@H](O)[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356580019 NDRFXTSOOBKFGG-OJKOAEAFSA-N 429.645 4.258 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C[C@H]2[C@](C)(CC[C@@H](C)[C@@]2(C)CC[C@H](C)CC(=O)O)[C@@]1(C)O 2356623177 SLLFJZSGGGXBNN-GJHOCGSESA-N 438.605 4.330 0 1 IIAF CS(=O)(=O)c1ccc(O[C@@H]2COCCN(Cc3ccc(-c4ccccc4)cc3)C2)cc1 2356725868 MVWUOBKIHRPVQF-DEOSSOPVSA-N 437.561 4.037 0 1 IIAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)c3ccccn3)C=C2C)cc1 2356831428 JOXXZAHZNBGIRU-ZDXQCDESSA-N 449.595 4.381 0 1 IIAF COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13682524 HZCWSBQOFBJTKS-UHFFFAOYSA-N 436.415 4.257 0 3 IIAF CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(Br)o4)ccc3n2)CC1 20108589 OEUQCWPHMSZABN-UHFFFAOYSA-N 443.345 4.293 0 3 IIAF Cc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1 36382420 XBDZXJWGPSFRSW-JOCHJYFZSA-N 427.552 4.345 0 3 IIAF COc1ccc2c3c(n(C(=O)OC(C)(C)C)c2c1)[C@@H]1CC=C(COC(C)=O)CN1CC3 95569461 KCRFRWNBOHEKRD-FQEVSTJZSA-N 426.513 4.226 0 3 IIAF COc1cc(NC(=O)N[C@H]2CCCCN(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1 199717930 FCCBFTNKKXPUID-FQEVSTJZSA-N 431.920 4.060 0 3 IIAF CN1C(=O)c2ccccc2[C@H](C(=O)NCc2cccs2)[C@H]1c1cn(C)c2ccccc12 2468744 PNRHRBFZIAQJRQ-XZOQPEGZSA-N 429.545 4.467 0 1 IIAF Cc1cc(COc2ccc(C(=O)NC(C)(C)Cc3nnc(S)[nH]3)cc2)c2ccccc2n1 3948911 FRIRYAGACGIOFP-UHFFFAOYSA-N 447.564 4.280 0 1 IIAF Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)c1c(F)cccc1Cl)C2 11786422 XFKLBJZKAFDMKP-UHFFFAOYSA-N 443.931 4.373 0 1 IIAF CC[C@H](C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1 13449380 CERMMWURJWEJSR-NRFANRHFSA-N 438.616 4.037 0 1 IIAF Cc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)n2)c1 13538026 CRSRQGVEEUYTNA-KRWDZBQOSA-N 427.936 4.227 0 1 IIAF CC1CCC(N2CC(=O)N3[C@@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)CC1 16032639 JHDQKLRJRXEJRB-IHPBKIMVSA-N 427.548 4.432 0 1 IIAF biogenic CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CNCCC(N)=O)cc3)nc2n1 28980007 ZIEOPLAPGXNRCU-UHFFFAOYSA-N 429.549 4.046 0 1 IIAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 33820977 JXOONYLTXXUPAI-HGDGZPEBSA-N 434.661 4.445 0 1 IIAF CSCC[C@H](NC(=O)c1ccc(CCn2ccnc2)cc1-c1ccccc1C)C(=O)O 36330367 JGRNPBJNNBQZGQ-QFIPXVFZSA-N 437.565 4.037 0 1 IIAF O=C(OCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 40395648 TXBISWLJAOIXMB-QHCPKHFHSA-N 428.488 4.403 0 1 IIAF Cn1cc(C(=O)Nc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)n(C)c1=O 45227324 VSIHRTKXIAGMNN-UHFFFAOYSA-N 441.466 4.326 0 1 IIAF CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1 45299566 UCHRKGKTCKLHMV-UHFFFAOYSA-N 447.474 4.100 0 1 IIAF O=C(c1c(Oc2cc(F)ccc2F)n(-c2ccccc2)c2cccnc12)N1CCNCC1 72183204 MIRBWZLNJHIWSD-UHFFFAOYSA-N 434.446 4.141 0 1 IIAF O=C(O)c1cc2ccc(-c3ccc(S(=O)(=O)n4ccc5ccccc54)cc3)cc2n1O 73163443 SESQICSILKBJST-UHFFFAOYSA-N 432.457 4.436 0 1 IIAF CCC[C@H](Oc1ccc(-n2cc(F)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 96170468 BSIHWVZFJPPICH-NRFANRHFSA-N 425.460 4.136 0 1 IIAF COc1ccc(Cl)cc1N1CCN(C(=O)c2oc(C)nc2-c2ccccc2F)CC1 103294237 VPRPGRDSJZNQEE-UHFFFAOYSA-N 429.879 4.414 0 1 IIAF C[C@H](NC(=O)c1ccccc1)[C@@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 140032562 FYFUSWLQUYBBGM-UZEJHQAJSA-N 442.987 4.241 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 218974090 YYJJRJRGMCXSAI-KQUPGTECSA-N 428.573 4.090 0 1 IIAF C[C@@H]1CN[C@@H]2[C@@H](C)[C@@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 255287023 ZHFCFFSSVSIEIR-BVFDEZAWSA-N 431.661 4.338 0 1 IIAF O=C(CC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCCCC1 473152863 WGFFNAUBYJJRAO-GOSISDBHSA-N 443.569 4.002 0 1 IIAF CCN1C(=O)C[C@@H](c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)[C@@H]1c1ccccc1Cl 587061197 LFSAUMPAWJFBEM-JPYJTQIMSA-N 437.975 4.045 0 1 IIAF O=C(O)C1=COc2ccc(F)cc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587336409 QEULNKMZDPJWTL-XUZZJYLKSA-N 436.366 4.286 0 1 IIAF Cc1noc(COc2cc3c(cc2[C@@H]2CC(=O)c4ccc5c(c4O2)CCCC5)OCO3)n1 587524815 KLNCYOIQRHBTMO-FQEVSTJZSA-N 434.448 4.271 0 1 IIAF Cc1nc(N)sc1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611759 JNDWZVSRBVQTBD-DVECYGJZSA-N 430.485 4.645 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)Oc1ccc2c(c1)OCO2 587862855 ZDRUHQYFQNDBSX-LBPRGKRZSA-N 434.370 4.414 0 1 IIAF CC[C@]1(Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CC(=O)c2ccccc2C1 587962193 VRSYTDCIRBUOFM-RUZDIDTESA-N 427.508 4.390 0 1 IIAF COC(=O)c1cc(Br)c([C@@H]2NCCc3cccc(-c4ccccc4)c32)n1C 962659811 AHOFUQHQAVODBB-HXUWFJFHSA-N 425.326 4.476 0 1 IIAF Cc1cc2c(cc1O)[C@@](C[C@@H]1CCC[C@H]1C(=O)O)(c1cccc(Cl)c1)N[C@H](C(=O)O)C2 963554196 SYLMYAYOBWVVLP-KRYRVUBCSA-N 443.927 4.088 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC[C@@H](O)CC1 1772592223 CCGGFONFHUTDCP-MRXNPFEDSA-N 431.414 4.428 0 1 IIAF S=c1oc(-c2ccc3c(c2)OCCO3)nn1CN1CCN(c2ccccc2Cl)CC1 1772597357 GDDSZELFQUOACP-UHFFFAOYSA-N 444.944 4.077 0 1 IIAF CC=Cc1cc(OC)c(O[C@H](C)[C@H](O)c2cc(OC)c(OC)c(OC(C)=O)c2)c(OC)c1 2356396079 AEHVJHNZMATJKQ-PEBXRYMYSA-N 446.496 4.180 0 1 IIAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCC(C)=CC[C@@H]3OC(=O)C=C3C)[C@](C)(O)C[C@@H](O)[C@H]21 2356605310 AXGMJVVDWMSLFF-UQOZCITPSA-N 448.600 4.092 0 1 IIAF CCOc1cccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@H]2CCCC[C@@H]2O)c1 773994 KPSCGZFWEQQPJR-SFTDATJTSA-N 436.508 4.449 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN(CC)CC)cc1 4205670 GOSWONRSSWKVCY-GGAORHGYSA-N 443.975 4.289 0 1 IIAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)Cc2ccccc2)C1 26495661 QXEJOEBXRQAVIM-UMACDPITSA-N 438.564 4.392 0 1 IIAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCCc1c[nH]c3ccccc13)CC2 28100143 GPQLYUQTGHRLGU-UHFFFAOYSA-N 449.595 4.067 0 1 IIAF O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1 29047127 KYTNMUWQOSZUJC-UHFFFAOYSA-N 444.878 4.391 0 1 IIAF O=C1OC2(CCC(C(=O)Nc3ncc(-c4cccc(OCF)c4)cn3)CC2)c2ccncc21 34036179 OLWIWKGPMHNLII-UHFFFAOYSA-N 448.454 4.039 0 1 IIAF Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(cnn2S(=O)(=O)c2ccc(F)cc2)c1 45229115 VFVJBKOJEDWHAJ-UHFFFAOYSA-N 449.507 4.280 0 1 IIAF O=C1[C@@H]2[C@H](C(=O)N1c1ccccn1)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 72114898 ALPWTJDGQRVVAK-MMCGWHPRSA-N 446.932 4.033 0 1 IIAF CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 73198335 MJMJSPFTODESEF-UHFFFAOYSA-N 432.977 4.137 0 1 IIAF CC(C)C(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 96940081 LTKZCHKSOAHTRI-UHFFFAOYSA-N 433.537 4.321 0 1 IIAF CN(C)c1ccc(-c2cc(-c3cc4ccccc4oc3=O)n(C(=O)c3ccncc3)n2)cc1 103187738 DOPYMXMJYHNUCU-UHFFFAOYSA-N 436.471 4.473 0 1 IIAF CC(C)=CCC[C@@]1(C)Oc2c(O)ccc(CCC(=O)c3ccc(O)cc3O)c2C[C@@H]1O 138069597 LKRGIWICIRPKIL-UKILVPOCSA-N 426.509 4.420 0 1 IIAF CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Br)s3)N2C1=O 207647626 VJRFKHSBKSOGIJ-SUMWQHHRSA-N 430.327 4.290 0 1 IIAF CCn1cc(-c2ccc(Nc3ncc4ccnc(NCC(C)(C)OC)c4n3)c(OC)c2)cn1 224149833 XWSIKEOPLFKEHF-UHFFFAOYSA-N 447.543 4.497 0 1 IIAF N[C@H]1CC[C@H](Nc2cc(-c3nc(NCC4CCOCC4)ccc3F)c(Cl)cn2)CC1 261182879 WMGPYQGAIPUPEE-WKILWMFISA-N 433.959 4.456 0 1 IIAF COC(=O)c1ccnc2[nH]c(Cc3c(C)c4ccc(OCC=C(C)C)c(C)c4oc3=O)nc12 586917124 FGIXZUYIENCQAG-UHFFFAOYSA-N 447.491 4.404 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(S(C)(=O)=O)cc2[nH]1)c1cccc(Cl)c1 587072484 XXQOIFASBULLEE-QGZVFWFLSA-N 449.960 4.428 0 1 IIAF Cc1c(-c2nc3cccc(I)c3[nH]2)nnn1Cc1ccc(Cl)cc1 587074673 VCTNTTFGRWYJKF-UHFFFAOYSA-N 449.683 4.436 0 1 IIAF O=C(N[C@H](Cc1nc2cccc(OCc3ccccc3)c2[nH]1)C(=O)O)OCc1ccccc1 587202719 KZBLPBJEOHCIMS-HXUWFJFHSA-N 445.475 4.064 0 1 IIAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587233891 WIVHFYDEWHMOLI-RYUDHWBXSA-N 433.452 4.017 0 1 IIAF CCn1cc(C(=O)c2c(C(=O)OC)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cn1 587628307 SFCLCGFZGJIQST-UHFFFAOYSA-N 433.308 4.440 0 1 IIAF O=C(COc1cc(F)ccc1F)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655474 IVVZGZLQUKMFJA-UHFFFAOYSA-N 428.341 4.339 0 1 IIAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Br)cn1 587678335 CGOGXHLOJOJRGZ-ZKANADHPSA-N 430.115 4.378 0 1 IIAF CCOC(=O)C[C@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587708234 AATPLQKWNFMWLW-CLAHSXSESA-N 448.201 4.469 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)c(F)c(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587715543 IBOVEHCAMBXUQL-UGZDLDLSSA-N 446.238 4.346 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OC(F)(F)C(=O)O)cc2)N1 587723028 UUXWHXAMSIEITJ-ABKXIKBNSA-N 430.220 4.268 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2CN(Cc3ccccc3)CCO2)N1 587767750 KMNVYCWBBGSJRC-QOEFQVSFSA-N 433.365 4.239 0 1 IIAF CN(C)C12C[C@H](c3ccccc3)C(CN(C(=O)CN3CCCC3)C1)[C@@H](c1ccccc1)C2 653890183 BBKMMHXZOUKWQK-HXCRSKGRSA-N 431.624 4.202 0 1 IIAF CCOC(=O)COc1ccc(C)cc1[C@]1(C)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962643547 XMACPMITMUMUKF-GKVSMKOHSA-N 427.541 4.094 0 1 IIAF COc1cc(N(CC2CC2)c2cccc3c(C)ccnc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772655850 OMRSXAMKMACUON-OALUTQOASA-N 431.492 4.398 0 1 IIAF O=C1c2ccc(F)cc2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857767622 JOTHIBMHFXOOFF-UHFFFAOYSA-N 437.540 4.239 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c2c1[C@@]1(CC(=O)N2)C(=O)Nc2ccc(Cl)cc21 1911576486 KFNVBONZIGEZRL-NRFANRHFSA-N 427.291 4.127 0 1 IIAF C[C@@H](CO)CC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H]1C 2356331871 SVWCNSPVVPYDOJ-NHLHVEMDSA-N 434.661 4.399 0 1 IIAF CC=Cc1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC(C)=O)c2)c(OC)c1 2356396080 AEHVJHNZMATJKQ-RCDICMHDSA-N 446.496 4.180 0 1 IIAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C 2356422913 XPIRDPBGJFQGRI-ZEMOPWSRSA-N 432.645 4.223 0 1 IIAF O=C(NC1CCCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)c1csnn1 12638091 RDAWAZRTICDQPB-NRFANRHFSA-N 438.528 4.120 0 3 IIAF CSC[C@H]1CN(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 61923607 UYHYMTHOMHISPK-RDTXWAMCSA-N 433.371 4.420 0 3 IIAF CCc1ccc([C@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2160985 YRZZCXMQZVJJCO-JIPXPUAJSA-N 429.564 4.418 0 1 IIAF biogenic N=C(N)c1cccc(Cn2c(C(=O)NCc3ccccc3Cl)cc3c(O)cccc32)c1 3833789 SGJDMUGIHITLIK-UHFFFAOYSA-N 432.911 4.263 0 1 IIAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cccc2ccccc12 4050397 MZBBJTOJNWPHJV-AHWVRZQESA-N 441.531 4.060 0 1 IIAF O=C(N[C@@H](CO)c1ccc(F)c(F)c1)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1 14959267 UAVINMGWYRSLQG-FQEVSTJZSA-N 442.853 4.467 0 1 IIAF COC(=O)C[C@@H](NC[C@@H]1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1 27520125 COAZJQLEWBNTGL-HYBUGGRVSA-N 445.538 4.376 0 1 IIAF Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCC2Oc3ccccc3O2)cc1 28385285 NGFCHDLVALKPTJ-UHFFFAOYSA-N 443.455 4.442 0 1 IIAF CCC[C@@H]1CN2C(=N1)N(CC)C(=O)c1nc(Cc3ccccc3)n(Cc3ccccc3)c12 28524770 CVIYFZZSMGEYCI-OAQYLSRUSA-N 427.552 4.343 0 1 IIAF CC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(C)n2)CC1 64527538 DLTWIKNGFHAZNQ-UHFFFAOYSA-N 449.942 4.026 0 1 IIAF Cc1cc(C(=O)NC2CCN([C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)[nH]n1 72186254 INOCKTCICJAZRE-NRFANRHFSA-N 443.473 4.116 0 1 IIAF CC(C)CCNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@@H](C(C)C)N2 82206582 RWNWBFHUSZEBCE-KRWDZBQOSA-N 439.387 4.273 0 1 IIAF CC(=O)O[C@@H]1[C@H](O)C[C@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)C(C)=CC[C@H]2C1(C)C 86053153 IWZTUNIAOIXHOT-XLNWPMBQSA-N 440.536 4.483 0 1 IIAF biogenic CCCC[P@](=O)(O)C1=CC[C@H](NC(=O)CCCCCNC(=O)c2ccccc2NC)C1 95591528 NDHABNODBKMRAK-SFHVURJKSA-N 449.532 4.252 0 1 IIAF COCCN1[C@H]2CC[C@@H]1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2 96175296 BXAFTHRBIYMCOI-GAJHUEQPSA-N 449.576 4.200 0 1 IIAF COc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1 116146266 KDGIYEHYWASRCT-UHFFFAOYSA-N 442.401 4.151 0 1 IIAF C[C@@H]1CN(Cc2c[nH]nc2-c2ccc3c(c2)CNC(=O)O3)CCN1c1ccc(Cl)cc1 148791335 QRRQYFWEAAHVDS-OAHLLOKOSA-N 437.931 4.043 0 1 IIAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)CCCN3S(C)(=O)=O 149553987 PYGWCQMTRPAMGJ-CYBMUJFWSA-N 430.501 4.262 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 299879525 KUXCCDOHQPGTGK-TUNNFDKTSA-N 440.952 4.213 0 1 IIAF Nc1ncc2c(n1)C[C@H](c1ccco1)c1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586987307 MUWPMNCVOKKYTE-CQSZACIVSA-N 432.439 4.472 0 1 IIAF Cc1csc([C@@](O)(Cc2nc3c(Br)cnc(Cl)c3[nH]2)C(F)(F)F)n1 587094385 QYDIHAFAIPFTCV-LBPRGKRZSA-N 441.660 4.131 0 1 IIAF CN(C)[C@H](c1ccc(F)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 587163715 NTEVBIAWBUHTRF-CYBMUJFWSA-N 428.103 4.273 0 1 IIAF COC(=O)C[C@]1(C(F)(F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332482 SLJKWCYWJVFHBQ-AEFFLSMTSA-N 448.315 4.390 0 1 IIAF C[C@]1(c2ccc(S(C)(=O)=O)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333900 OAMULIIWDVPUJZ-FYYLOGMGSA-N 444.455 4.348 0 1 IIAF COc1ccc([C@]2(CC3C(=O)CC(C)(C)CC3=O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587402262 BANNCVXFRPRYRZ-SANMLTNESA-N 435.520 4.411 0 1 IIAF CCOc1ccc(C(=O)[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587598394 UKPNPZAPHDFSQG-SQJMNOBHSA-N 434.444 4.403 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(O)c3)c(=O)c3ccccc23)c(O)c1 587664851 KBZIKYBRESAROF-UHFFFAOYSA-N 429.476 4.009 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NC(=O)CCC(=O)O)cc2)N1 587746017 YMQRSFCRKUIZTJ-XUSGNXJCSA-N 449.320 4.189 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3cc(F)cc(F)c3)(c3ccccn3)N12 962665193 LMKXBJMMWCQMFR-CLJLJLNGSA-N 445.469 4.299 0 1 IIAF Cc1c(C(=O)O)oc2c1[C@]1(CC(C)(C)C2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983795 ZUDWKSFIXPQONZ-GTJPDFRWSA-N 439.842 4.033 0 1 IIAF COc1ccccc1C(=O)C[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963167284 DVKRMTDCTMWLQO-JXFKEZNVSA-N 441.833 4.455 0 1 IIAF C[C@]1(c2ccc(-c3ccc(C(=O)O)o3)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963236349 WOOVCANCZRQYTO-CJFMBICVSA-N 428.444 4.055 0 1 IIAF Cc1cccc([C@@]2(C[C@@H]3CCCC[C@H]3C(=O)O)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963511514 UANUEIGQTSGUQO-CWQLACDYSA-N 437.536 4.133 0 1 IIAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@@H]23)ccc1OC(=O)C=C(C)C 2356661323 XJVXQEIBATWABO-BAYWULLTSA-N 438.476 4.371 0 1 IIAF CC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)C=CN1C(=O)[C@H]2CCCN2C(=O)[C@@]1(C)C4 2356711482 ZWBYURXCFGRPSW-NFQMXDRXSA-N 445.563 4.291 0 1 IIAF CC1(C)C[C@@H](NC(=O)Cc2cccs2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 2356845793 OHLXETBRHWRDQW-IKVMQTKTSA-N 446.657 4.145 0 1 IIAF O=S(=O)(c1cc(Cl)ccc1Cl)N1C[C@@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 205218877 PPQHMMKBLWTIOD-HZMBPMFUSA-N 449.718 4.210 0 3 IIAF Cc1cc(S(=O)(=O)Nc2nc(Nc3ccc(Cl)cc3)nn2C)c(S)cc1Cl 1645187 FKUHOJKFNCKTKN-UHFFFAOYSA-N 444.369 4.263 0 1 IIAF COC(=O)[C@@H]1CSC(=S)N1C(=O)C[C@H]1CC=CC[C@H]1CC(=O)Sc1ccccc1 5812540 LXEGAFANKHTMTD-VYDXJSESSA-N 449.619 4.070 0 1 IIAF COc1ccc([C@@H]2SC[C@H](C(=O)NC(C)C)N2C(=O)Nc2ccc(C)c(C)c2)cc1 6797044 WQZSCJSQWJXTTN-IRLDBZIGSA-N 427.570 4.485 0 1 IIAF Cc1ccc(C[C@@]2(CCC(=O)N[C@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1 11998277 VYDDSRHJRHEMFP-KAYWLYCHSA-N 427.548 4.267 0 1 IIAF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)O)C[C@]12C 13512619 JBBNFGYRYNBDIH-RWLAFCQLSA-N 430.541 4.110 0 1 IIAF COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccncc3)c(=O)o2)cc1 13581336 NVDLDWBUCGDCRR-UHFFFAOYSA-N 433.485 4.448 0 1 IIAF CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2F)c1)C(=O)O 28569362 GJONLXVNIVHKMN-ZDUSSCGKSA-N 427.394 4.436 0 1 IIAF CC(C)CC(CC(C)C)C(=O)OC[C@@]1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1 45495567 ADNDQUKOVGKCGQ-CZBISXOWSA-N 441.568 4.491 0 1 IIAF COCC(COC)n1cc(Cl)nc(Nc2c(Cl)cc(OCF)cc2Cl)c1=O 95550238 KHBKACQRFXJOPI-UHFFFAOYSA-N 440.686 4.087 0 1 IIAF CCCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2 96282245 YQVNVNMGLLGOAI-KKUQBAQOSA-N 444.566 4.383 0 1 IIAF CCc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)CO)cc1 114683350 PUXIVSQSRZVQCY-QLXKLKPCSA-N 447.510 4.344 0 1 IIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3cccs3)cc2[nH]1 137582533 AUTQKFNVILZQFN-ZAMGYDSWSA-N 448.504 4.213 0 1 IIAF COc1ccc(SCc2ccc(S(=O)(=O)Nc3c(C)nn(C)c3C)cc2)cc1OC 199940187 HXQGFZHHLIAVQH-UHFFFAOYSA-N 447.582 4.147 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cc(C)cnc1Cl 261109312 HVIWEBKCGZWHMC-SFHVURJKSA-N 439.899 4.368 0 1 IIAF Cc1ccc(S(=O)(=O)n2cnc3c(NCc4ccc(Cl)cc4Cl)ncnc32)cc1 299823630 RUTPRXXYDBFLEI-UHFFFAOYSA-N 448.335 4.291 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H](c2nc3c(Br)cnc(Cl)c3[nH]2)C(F)(F)C1 587131827 CZPLFTXKYOCJRE-SSDOTTSWSA-N 437.672 4.343 0 1 IIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4nc(Br)c[nH]c-4n3)cc2F)c1 587143999 OUXSNIHNKRHTIP-UHFFFAOYSA-N 443.232 4.247 0 1 IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(OC)c(OC)cc2[nH]1 587180325 GPVGICKPICPLMQ-SECBINFHSA-N 426.258 4.019 0 1 IIAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587190036 FTQWJQVHQGKNEM-QFIPXVFZSA-N 436.556 4.351 0 1 IIAF CN(C)/C=C/c1nc(O)ccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335027 IYEGQCJKWQKBPB-ZRZKYUINSA-N 434.467 4.439 0 1 IIAF COC(=O)COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587349474 PVNNYWXKEXHKNC-NOZRDPDXSA-N 436.435 4.357 0 1 IIAF CCn1cc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587714785 AYTYNHRKEGSUDD-APBUJDDRSA-N 444.295 4.115 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cn2cc(C(F)(F)F)ccc2=O)N1 587723238 WAGQKKXYFGXTFY-DYZYQPBXSA-N 433.243 4.218 0 1 IIAF COc1ccc([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587740395 JSQQUWVSKMTOAP-UMLCXOSOSA-N 449.364 4.459 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCO3)N1 587792217 HKQUYGVGWDCXQE-FVINQWEUSA-N 430.277 4.331 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H](C(=O)C(=O)O)[C@H]1CC[C@@]2(C)C1(C)C 587826840 JMBFEHVYKDSGSJ-CJOVKYPQSA-N 438.337 4.044 0 1 IIAF CCOC(=O)C[C@]1(COc2ccc(C)cc2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962558984 AYZRFZUHRMSSDJ-BVZFJXPGSA-N 427.541 4.116 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1cccc(C(F)(F)F)c1)(c1ccccn1)NCC2 962928632 SGLKHTHKUPIOBR-QHCPKHFHSA-N 425.454 4.240 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1c(O)[nH]c2cc(Cl)ccc12 963152377 UTGKQYWRMQPATL-UKRRQHHQSA-N 449.916 4.319 0 1 IIAF O=S(=O)(NCC1CCOCC1)c1ccc(N[C@H]2C[C@H]3CC[C@H]2C3)cc1C(F)(F)F 1772571433 HILMQIKQSRPXBZ-MPGHIAIKSA-N 432.508 4.011 0 1 IIAF CCC(=O)N1CCN([C@H](CC)c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)[C@@H](C)C1 1772576172 RUNQMEGWILLSTQ-WMZHIEFXSA-N 432.568 4.088 0 1 IIAF Cc1cc(-c2nc(-c3ccc(OC(F)F)c(C)c3)n3c2CCO[C@H](C)C3)cc(CO)n1 1772633030 KVDCZEYNDGNPSV-OAHLLOKOSA-N 429.467 4.284 0 1 IIAF CS(=O)(=O)N(Cc1cccc(Cl)c1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 1857654509 BMJUOBWQACKCQD-LJQANCHMSA-N 442.968 4.271 0 1 IIAF COc1ccc2c(OCc3nnc4sc(-c5ccn(CC6CC6)c5)nn34)ccnc2c1 1857766688 BVVKEHRJVHTZJC-UHFFFAOYSA-N 432.509 4.200 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)N4CCOCC4)C=C3C)[nH]c2c1 2356639760 CJDBWONADQIXSF-QKNQBKEWSA-N 440.588 4.010 0 1 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccc(OC)cc2)=N[C@@H]1c1cccc(C(F)(F)F)c1 199424281 KJNDBYOPHLAAMG-HXUWFJFHSA-N 447.457 4.293 0 3 IIAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCF 13736731 NVIWNKDTUFBAPU-MLHJIOFPSA-N 445.316 4.149 0 1 IIAF O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)C[C@@H](Cc2ccccc2)C(=O)O)ccc1O 26509046 DFPOXBVSWKYBDM-WOJBJXKFSA-N 447.487 4.221 0 1 IIAF O=C1CCN([C@@H]2CCCC[C@H]2OCCc2ccc(Br)cc2Br)C1 28653795 OEBOLDQUYJRXFJ-QZTJIDSGSA-N 445.195 4.357 0 1 IIAF C[C@@H]1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)CC2(CCCC2)CC1=O 34072864 ZFBYBMSLWDHRKG-OAQYLSRUSA-N 448.611 4.235 0 1 IIAF CC(C)CN(Cc1cn2c(N3CCN(C)CC3)cccc2n1)[C@H]1CCCc2cccnc21 38216548 PTROCZWZGUYFHN-QHCPKHFHSA-N 432.616 4.017 0 1 IIAF CC(=O)Nc1ccc(C[C@@H]2N[C@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CS2)cc1 40979509 JIIHJUDJVZGBPD-LOSJGSFVSA-N 443.572 4.429 0 1 IIAF Cc1nccn1Cc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 49033474 FKASQBZKYSZCLL-UHFFFAOYSA-N 426.524 4.277 0 1 IIAF CCOC(=O)CN(COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1)C(=O)c1ccccc1 72179126 IJLDADABRKTEPE-SFHVURJKSA-N 449.503 4.158 0 1 IIAF CC(C)[C@@H]1Cn2c(c(NCc3ccsc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206100 XEOXKLKOKKIYEL-NRFANRHFSA-N 446.576 4.335 0 1 IIAF CC[C@H](O)COc1cc(O)cc2oc(-c3ccc(O)c(Cc4ccccc4)c3)c(O)c(=O)c12 85569453 AFGGSECQPDRVMK-SFHVURJKSA-N 448.471 4.317 0 1 IIAF biogenic,in-vitro Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)cc(F)c2n1CC(=O)O 95560307 LHJBIDCEMZGCSP-UHFFFAOYSA-N 425.847 4.099 0 1 IIAF C[C@@H](CNS(C)(=O)=O)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 96283839 JWWHDSCWSHFYDM-XDHUDOTRSA-N 437.540 4.482 0 1 IIAF COc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@H](C(=O)O)CC5)nc4)nc3)nc2n1 101688505 KHPQDMBZKHTNQR-KDYLLFBJSA-N 445.479 4.113 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)[C@@H]1CCC[C@H](C2)N1 113222356 MWGKSGPEKQFXKG-NQIIRXRSSA-N 426.520 4.043 0 1 IIAF CC(C)=CCC[C@@]1(C)Oc2c(O)ccc(CCC(=O)c3ccc(O)cc3O)c2C[C@H]1O 138069416 LKRGIWICIRPKIL-ILBGXUMGSA-N 426.509 4.420 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@@H]1CCCOC1 169018778 NKIKKVIRCFKCOG-MZYLBHOOSA-N 440.628 4.293 0 1 IIAF COc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695084 LUDKIARNWOLDIR-WOJBJXKFSA-N 432.476 4.239 0 1 IIAF CCN(C)C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709678 YSCVWPQHRHRSQU-OXJNMPFZSA-N 448.514 4.106 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 253691824 TWNQTEKQRQGYTH-KHPIABLRSA-N 445.648 4.479 0 1 IIAF COc1ccc(-c2nnc(Cn3nc(-c4ccccc4)c(-c4ccccc4)nc3=O)o2)cc1 473127359 BLDMCAJCUTWQRV-UHFFFAOYSA-N 437.459 4.079 0 1 IIAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CC[C@@H](C(=O)N2CCCC2)CC1 473244440 LFJDNKVGMSXNSC-PAWWLMEWSA-N 438.612 4.262 0 1 IIAF Cc1ccc([C@@H](C)[C@H](O)c2nc3c(I)cnc(Cl)c3[nH]2)cc1 586885706 DBYDMPHSTUSRHD-OTYXRUKQSA-N 427.673 4.361 0 1 IIAF Cn1cc(-c2ncc(-c3nc4c(Br)cnc(Br)c4[nH]3)s2)cn1 587020632 ABPASASXOVGPQN-UHFFFAOYSA-N 440.124 4.007 0 1 IIAF CCS(=O)(=O)c1ccc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c2c1 587033967 KWAVNERWKVVKPQ-UHFFFAOYSA-N 447.582 4.378 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCCN(C(=O)OC(C)(C)C)/C1=C/N(C)C)CC2=O 587477314 XNEHIMQHIOSISG-ATOQVSERSA-N 430.545 4.483 0 1 IIAF COC(=O)C[C@]1(c2cncc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587499806 VIQJWGMASRZISE-NRFANRHFSA-N 430.298 4.147 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(C)c(N)c3)c(=O)c3ccccc23)c(O)c1 587664798 JFJLTPLAEFOWMR-UHFFFAOYSA-N 442.519 4.194 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587765459 CLSHJWYGYPCAJX-RYMZIYJESA-N 425.342 4.347 0 1 IIAF COc1ccc([C@@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(N)c1OC 962952314 HGWRHQQEWVLEKJ-NRFANRHFSA-N 436.474 4.220 0 1 IIAF COc1cc2c(cc1OC)[C@@](C)(c1c[nH]c3ncccc13)N(C(=O)c1ccccc1N)CC2 963150601 GDDXWMYQPFADFQ-SANMLTNESA-N 442.519 4.124 0 1 IIAF COc1cc2c(cc1OC)[C@](c1ccc(F)cc1)(c1ccccn1)NCC21CCOCC1 963197175 YNJFATROVFTRFU-AREMUKBSSA-N 434.511 4.181 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccc(Cl)cc2)c2cccc(Br)c2CCN1C 963291009 ZZSXPCBHMWJWPL-FQEVSTJZSA-N 436.733 4.232 0 1 IIAF COc1cccc([C@H]2CCN([C@H](C)c3nc(O)c4cnn(C5CCCC5)c4n3)C2)c1OC 1772648086 GMXXJPOWTNNBRW-CVEARBPZSA-N 437.544 4.215 0 1 IIAF COc1ccc(C(=O)N2CCC(Cn3c(C(C)C)nc4cc(C(=O)O)ccc43)CC2)cc1 1857541540 XBWMSRUOYKNBSE-UHFFFAOYSA-N 435.524 4.419 0 1 IIAF Cc1cnc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1 1857591093 LJGFEXWVGDGHMI-UHFFFAOYSA-N 433.471 4.116 0 1 IIAF COc1cc2c(cc1C(=O)Nc1ncco1)CC[C@@H]1C(C)(C)c3nc(C)ncc3C[C@]21C 1857619503 QBTGQWIUAIYBDU-CJFMBICVSA-N 432.524 4.388 0 1 IIAF Cc1cc(S(=O)(=O)Nc2nnc3cc(C(F)(F)F)cc(C)n23)c(S)cc1Cl 1645168 NKLLWQCNTWVCCV-UHFFFAOYSA-N 436.868 4.108 0 1 IIAF COCCOc1cc(C)c2c(c1C)[C@H](O)[C@@H]([C@H](C)C(=O)N(C)Cc1ccccc1)CC2 5396151 YAGJAVKWRWRDGZ-QRJOEMBSSA-N 425.569 4.219 0 1 IIAF biogenic COc1ccc(-c2nc(C(=O)N3CCCN(C)CC3)sc2-c2ccc(OC)cc2)cc1 13735857 ZVTLVUYLEZORCU-UHFFFAOYSA-N 437.565 4.272 0 1 IIAF COc1cc2nc(NCCCCCCCCNC(=O)c3ccco3)nc(N)c2cc1OC 27630079 PSDGKWLHFHUVBA-UHFFFAOYSA-N 441.532 4.005 0 1 IIAF COc1ccc([C@H]2Sc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27745492 NFZYSDWLIOQBHJ-NHCUHLMSSA-N 448.972 4.022 0 1 IIAF CCn1c(=O)n([C@@H]2CCCN(c3cc(-c4cc5ccccc5o4)ncn3)C2)c2ncccc21 71318531 XOQXUCUTFBBSGW-GOSISDBHSA-N 440.507 4.263 0 1 IIAF Cc1cc(C(=O)NC2CCN([C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)no1 72103420 VIMXOKZAYCMUHC-OAQYLSRUSA-N 444.457 4.381 0 1 IIAF CCN(CC)Cc1ccccc1-c1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1 199941940 SQBHQWNBFBCFCG-UHFFFAOYSA-N 426.586 4.347 0 1 IIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)F)n1)c1cn(-c2ccc(Cl)cc2)cn1 218304903 TXJIZORMCOMGCK-BWACUDIHSA-N 448.861 4.311 0 1 IIAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(C(N)=O)cc4[nH]3)c(=O)oc2c1C 586917065 CPQNPPQYMICFTD-UHFFFAOYSA-N 431.492 4.321 0 1 IIAF O=C(O)c1ccc(F)c(-c2ccc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c(F)c2)c1 587138466 JUJMZMLECAFEIQ-UHFFFAOYSA-N 430.388 4.120 0 1 IIAF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1 587198435 KGSLGFGGXJFDEC-UHFFFAOYSA-N 444.557 4.160 0 1 IIAF COC(=O)c1ccc(F)c(-c2cccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2O)c1 587424957 YPMRBYYLHAANQK-HOYKHHGWSA-N 434.419 4.482 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(C)(=O)=O)c(Br)c1)CC2=O 587488268 PSRDXWQKICFRCF-QGZVFWFLSA-N 439.327 4.217 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OC(F)(F)C(=O)O)c1 587556942 PNBJZXDRKOKPJS-PXNSSMCTSA-N 428.343 4.151 0 1 IIAF CCOC(=O)Cc1cccc(CC[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587597200 QAZOVXMDKPGYQX-QPPBQGQZSA-N 432.472 4.461 0 1 IIAF CCOc1ccc(O[C@H](C)C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1 587868190 WXTHNNIULIYXPJ-CYBMUJFWSA-N 435.402 4.479 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(-c2ccncc2)nc(C)c1C 587868851 VAXHLGBABBDBNZ-UHFFFAOYSA-N 426.402 4.431 0 1 IIAF COc1ccc([C@H](O)[C@@H](C)c2nc3c(Br)cnc(Br)c3[nH]2)cc1 587938741 ZKNOSRBUVONLTK-XLKFXECMSA-N 441.123 4.329 0 1 IIAF Cc1ncc(-n2c(O)cc(-c3cccc(Br)c3)c2O)nc1Br 587939107 AJZHMFPNEUZBDN-UHFFFAOYSA-N 425.080 4.179 0 1 IIAF Oc1cc(-c2ccc(Br)cc2)c(O)n1-c1nc(N2CCCCC2)ncc1F 587945797 NZVJWTLMTRZBTG-UHFFFAOYSA-N 433.281 4.237 0 1 IIAF CN(C)C(=O)c1ccc(N(Cc2ccc(F)cc2)C(=O)c2cc(Cl)c(O)cc2O)cc1 653670148 KYVXUIOJZMEURV-UHFFFAOYSA-N 442.874 4.439 0 1 IIAF C[C@H]1Nc2ccccc2[C@]2(C1=O)c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961773098 DDWTVDAQGCXQNT-DXPJPUQTSA-N 433.552 4.465 0 1 IIAF COCC[C@@]1(C(C)(C)C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962622357 AVJUNMYXYVYHFS-CYFREDJKSA-N 433.545 4.414 0 1 IIAF Cn1ccnc1[C@]1(c2ccc(N)cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962624509 DIPOYDUFKFHKPV-NAKRPHOHSA-N 435.575 4.041 0 1 IIAF COc1cccc([C@@]2(c3ccc(C)nc3)NCCc3cnc4c(OC)cccc4c32)c1OC 963058414 OGZMZIOBTCDGOV-HHHXNRCGSA-N 441.531 4.402 0 1 IIAF O=C(O)c1cccc2c1CCN[C@]21C(Br)=Cc2ccc(Br)cc21 963121824 LTGSYUOKHRUHHQ-GOSISDBHSA-N 435.115 4.286 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1cc(Br)c(Br)o1 963602651 AJDNNKMSDCFGTP-VXJOIVPMSA-N 431.124 4.445 0 1 IIAF O=c1nc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)c(OCc3cccnc3)ccc12 1772602791 ZSZOSRMLJXLRIB-UHFFFAOYSA-N 449.894 4.319 0 1 IIAF CC[C@H]1c2c(C3=CCN(S(C)(=O)=O)CC3)[nH]c3nccc(c23)-c2cc(F)ccc2N1C 1772611393 UZYPNZQMFIIXSW-SFHVURJKSA-N 440.544 4.319 0 1 IIAF CC1=C(C(=O)OCC(F)(F)F)[C@H](c2ccc(F)cc2Cl)NC(c2ccccn2)=N1 1772641860 CXXWUZLUJLXXEX-INIZCTEOSA-N 427.785 4.345 0 1 IIAF COc1c(CN2CCC(C(=O)NC(C)(C)C)CC2)cccc1NC(=O)c1ccc(F)cc1 1772649271 IUPUWQCOLDPHRS-UHFFFAOYSA-N 441.547 4.213 0 1 IIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)[C@@H](O)CC(C)C 1857767893 XZDDXTFEQCTZEV-KRWDZBQOSA-N 433.867 4.487 0 1 IIAF CC(C)CCC[C@H](OC(=O)c1ccccc1)[C@@H]1C(=O)CO[C@H]1COC(=O)c1ccccc1 2356407667 HRJWHNUFVIACBL-HJOGWXRNSA-N 438.520 4.479 0 1 IIAF CCN(CC)CC[C@@H](c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2ccc(=O)oc12 13661171 KMJILYDNKNEPQU-KRWDZBQOSA-N 439.508 4.403 0 3 IIAF C[C@@]1(C(=O)NC2CCCCCC2)Cc2ccccc2C(=O)N1CCN1CCCCCC1 20387005 BJWNTPSUMXJXES-SANMLTNESA-N 425.617 4.159 0 1 IIAF CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21 33818079 TXTCSQNFVQAJSC-HNNXBMFYSA-N 447.890 4.425 0 1 IIAF O=C1CCCN1CCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 35064321 CBVUJGURZFOLKP-MHZLTWQESA-N 426.516 4.183 0 1 IIAF CN1[C@H]2CC[C@@H]1[C@H](C(=O)OC/C=C/I)[C@H](c1ccc(Cl)cc1)C2 36177235 FKTFVZQHVASJNO-GRZHYJGCSA-N 445.728 4.398 0 1 IIAF COc1ccccc1N1CCN(Cc2coc(-c3ccccc3Br)n2)CC1 72181170 HIHPUHTXRSSROG-UHFFFAOYSA-N 428.330 4.435 0 1 IIAF Cc1cccc(N2C(=O)CS[C@H]2c2c(Br)cncc2Br)n1 73196453 MYSKUHADLFNQOI-AWEZNQCLSA-N 429.137 4.089 0 1 IIAF COCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccccc2F)n1 82151186 HWFBPLASYLDJKH-OHRYMORCSA-N 426.536 4.142 0 1 IIAF CCn1cccc1[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 84605385 KDHMKVRUMJIINJ-FQEVSTJZSA-N 438.471 4.131 0 1 IIAF COC(=O)C[C@H](c1ccc(OC)c(O[C@@H]2C[C@@H]3CC[C@@H]2C3)c1)N1C(=O)c2ccccc2C1=O 100819052 UMSYBIIWWSFGHU-MBVXMONXSA-N 449.503 4.163 0 1 IIAF Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4F)c3F)c2c1 113508822 QKJDWOJNMNLOSO-UHFFFAOYSA-N 445.422 4.320 0 1 IIAF CC(=O)OCCN[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 118271723 RLOYMRTUJKSDRO-JOCHJYFZSA-N 446.507 4.202 0 1 IIAF C[C@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1 118555194 BVUZOFDSUCGTDO-DLBZAZTESA-N 431.471 4.027 0 1 IIAF COc1cc2nc(N3CCCCC3)nc(N[C@@H]3CCN(Cc4ccccc4)C3)c2cc1OC 149529865 RZTRAYIAYIFRDI-HXUWFJFHSA-N 447.583 4.324 0 1 IIAF C[C@@H](NC(=O)N1CCc2cnc(Nc3ccnn3C)nc2C1)c1ccc(Cl)c(Cl)c1 202125124 UFPJNNFZCVYLKA-GFCCVEGCSA-N 446.342 4.089 0 1 IIAF Cn1cc(-c2cc(C(N)=O)nc3cc(Cc4cc(Cl)nc(C(F)(F)F)c4)ccc23)cn1 221617760 CDXBVWTZDYENGE-UHFFFAOYSA-N 445.832 4.392 0 1 IIAF C[C@@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2ccc(N)nc2)c(F)c1)C(F)(F)F 224748215 VHSGWLGUPDAJOD-GFCCVEGCSA-N 439.434 4.366 0 1 IIAF COc1c(-c2coc3c4c(c(OC)c(OC)c3c2=O)OC(C)(C)C=C4)ccc2c1OCO2 238772854 OKGKPCMOSAUAQF-UHFFFAOYSA-N 438.432 4.399 0 1 IIAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN[C@H]5CC[C@@]45C[C@@]35CC[C@]12C)N(C)C 255260262 PYUKAYSOPGHAEP-BAGAXAAKSA-N 430.677 4.272 0 1 IIAF CC[C@@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261185768 XJWLBKKTJHDHSX-CEMLEFRQSA-N 428.617 4.027 0 1 IIAF COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1C 299838700 QVELZWXLEFBFSD-VWLOTQADSA-N 434.442 4.095 0 1 IIAF CC1=C(C(N)=O)[C@@H](c2ccc(CC(C)C)cc2)N2NC(SCc3ccccc3)=NC2=N1 473135279 GYPHSPREGWVNTK-OAQYLSRUSA-N 433.581 4.165 0 1 IIAF Brc1cnc(Br)c2[nH]c(C[C@@H]3OCCc4ccsc43)nc12 587036720 KNAWFYGVUMCSDB-VIFPVBQESA-N 429.137 4.401 0 1 IIAF CCN1C(=O)C[C@@H](c2nc3ccc(OCCN(C)C)cc3[nH]2)[C@@H]1c1ccccc1Cl 587060675 COBLEFILFHRZIY-VGSWGCGISA-N 426.948 4.234 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2c(O)nc(S)nc2[nH]1 587086007 BPINEWUJKIMBGH-VOTSOKGWSA-N 433.324 4.378 0 1 IIAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587184711 UTSXVKWDEFDBCA-SECBINFHSA-N 433.080 4.112 0 1 IIAF COC(=O)[C@@H]1c2c(nc3c(oc4ccccc43)c2-c2cccc(OC)c2)C[C@H]1C(=O)OC 587363796 VMCQRBPFXODZSW-UZLBHIALSA-N 431.444 4.259 0 1 IIAF COc1ccc([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)c(OC)c1OC 587522154 FDWITTWMLWOAOT-VWLOTQADSA-N 440.492 4.317 0 1 IIAF C[C@]1(CC(=O)NCCCc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570378 INTHIBTWTZUPCY-JYFHCDHNSA-N 431.488 4.252 0 1 IIAF Nc1cccc2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578686 WSFRRYCWGLQNDR-YIXXDRMTSA-N 435.435 4.424 0 1 IIAF Cc1[nH]c(-c2ccco2)nc(=O)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587776099 WHFCJSQKIMZLGT-FVINQWEUSA-N 432.293 4.038 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C2/SCC(=O)N2C)(c2ccco2)N1 587858756 UCMLIOAMVIRYOR-PNPWWPDVSA-N 437.334 4.006 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)COc1ccc(F)cc1Cl 587868871 VDLFEUQMUNGQQQ-UHFFFAOYSA-N 429.757 4.484 0 1 IIAF O=C(O)c1csc([C@H]2CC[C@H]3[C@H](C[C@@H](O)[C@@H]3COc3ccc(Cl)c(Cl)c3)O2)n1 653706813 YIRCUUSFZMICAC-DANSYUPJSA-N 444.336 4.444 0 1 IIAF C[C@@]1(c2c(F)cccc2Br)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962677395 ZSGBSQBMKCXOHZ-VXKWHMMOSA-N 443.316 4.499 0 1 IIAF CN1C(=O)[C@@]2(c3ccsc3CCN2Cc2ccco2)c2c(Br)cccc21 962705124 KBMJRWYWNHKQHR-HXUWFJFHSA-N 429.339 4.382 0 1 IIAF C[C@@]1(c2ccc(OCc3cnc(Cl)s3)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962894485 JKJBOFOWWQSWNQ-RXVVDRJESA-N 432.904 4.377 0 1 IIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2ccc(CN3CCSCC3)cc2)(C2CCC2)N1 962903347 UJDIGQMNBNEUQZ-ZCYQVOJMSA-N 440.584 4.017 0 1 IIAF O=C(O)C1=C[C@@]2(c3cc(Br)ccc3O1)c1c(F)cccc1C[C@@H]1CCCN12 963101994 JWFQSHKXKVLCIH-LHSJRXKWSA-N 430.273 4.213 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H]([C@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CC1 963229776 PZJXUFKCPWTIGB-YVPSIOQSSA-N 439.556 4.086 0 1 IIAF COCC[C@@]1(C2CCOCC2)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963915347 MGQGGQIYNDGKNZ-CJFMBICVSA-N 447.572 4.290 0 1 IIAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]2N1C 12509367 VZPCDWSJPBHUQK-ORPRQENYSA-N 445.350 4.043 0 3 IIAF COC(=O)[C@H]1CCC(=O)N1[C@H](c1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 1654620 JVSZCAMFRJWINK-HYBUGGRVSA-N 449.503 4.119 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4296218 BRJGHBIWYRJWGT-XKCSPQBFSA-N 438.886 4.421 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCOC 4296732 JAHQNTVLSKRXEH-PZJWPPBQSA-N 434.895 4.122 0 1 IIAF COc1ccc(Cc2nc3ccc(C(=O)NCc4ccc(OC)cc4OC)cc3o2)cc1 8611561 DKZFPAWIMBWLCZ-UHFFFAOYSA-N 432.476 4.374 0 1 IIAF C[C@H](C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2c(N(C)C)cccc12 10450376 BBEVUGKQIVRSCQ-OAHLLOKOSA-N 446.956 4.223 0 1 IIAF CCCc1ccc(Oc2cccc(CCC[C@@H](P(=O)(O)O)S(=O)(=O)O)c2)cc1 13746404 VZXRJAJROJABMH-IBGZPJMESA-N 428.443 4.146 0 1 IIAF C[C@H]1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 13759401 PAUMQFJGPJRGAD-GOSISDBHSA-N 444.670 4.433 0 1 IIAF CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)Nc1ccc(Cl)cc1 28702122 IWIQERMGWIOQEC-GOSISDBHSA-N 428.876 4.091 0 1 IIAF O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)c1cc2ccccc2[nH]1 29480431 WCDGJIPNGMWDBD-HSZRJFAPSA-N 436.450 4.167 0 1 IIAF O=C(NCc1ccco1)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081295 WRWVTWAGXQNQIZ-HXUWFJFHSA-N 429.476 4.256 0 1 IIAF CC(=O)NCCn1c(CC(C)(C)C)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82179061 LMOIZEZLTKYISX-UHFFFAOYSA-N 448.493 4.182 0 1 IIAF Cc1cccc(-c2nc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)ncc2C(=O)N2CCOCC2)c1 105173301 ACLIZTBCPIWPIK-XODARUQUSA-N 434.584 4.407 0 1 IIAF Cn1cc(-c2cc(OCCCC(=O)O)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 116944261 MLQBSJLQJIDSTD-OAQYLSRUSA-N 432.398 4.109 0 1 IIAF CC(C)=Cc1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144927088 QLFQBMDXKHYFGU-QHCPKHFHSA-N 444.453 4.278 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cccc(O)c1 299882450 PTSWUAIZRZZLOD-RIKAJTTJSA-N 439.508 4.331 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(F)c(Br)c4[nH]3)cc12 587038327 QTUDVIBVCAWBFT-MRVPVSSYSA-N 436.310 4.212 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)nc1Br)[C@@H](C2)C3=O 587416487 AIKOSXIRXHUXLZ-BONVTDFDSA-N 425.076 4.104 0 1 IIAF CCn1cc(Br)c([C@@]2(/C=C\N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587497137 KPMKZHWLSKRFQF-SSSWZJSRSA-N 444.373 4.480 0 1 IIAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587536310 UGFKPJKXTLQJTQ-YADARESESA-N 439.533 4.032 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](C(=O)O)Oc3ccc(Cl)cc32)N1 587699608 RAVZZIJXPNBPPY-AEHJZCBRSA-N 440.696 4.255 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587799298 RRKBLPBIGQWLHC-RCDICMHDSA-N 448.332 4.462 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccc(S(=O)(=O)Cc2ccccc2)cc1 963613603 UZZREMFDMMZFEO-NSYGIPOTSA-N 437.561 4.301 0 1 IIAF Cc1cccc2c1[C@@](c1nccn1C)(C1CC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963840817 BWCBOUTUSQPMCI-HOYKHHGWSA-N 425.529 4.019 0 1 IIAF CCN(CC)CCCOc1ncc(-c2ccc(Cl)c(NC(=O)c3coc(=N)[nH]3)c2)s1 1857553959 LDKJHKJZQXYCBQ-UHFFFAOYSA-N 449.964 4.227 0 1 IIAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)C3=C(CC[C@@H]21)CN(CCc1cnc[nH]1)C3=O 2356485021 PMVWGQVWJXGXMI-HKTXXRBESA-N 425.573 4.198 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@@H](O)[C@@H]32)C(C)(C)[C@@H]1OC(=O)C(C)=CCC 2356598379 OFSKLNUEVQSAIH-HMFSAEBQSA-N 446.584 4.480 0 1 IIAF C[C@H](CO)CC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H]1C 2356636564 MDURQBXEJWFCKW-NCLJSXKKSA-N 434.661 4.399 0 1 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)cc1 4044641 IYYSCVMAYGVZDE-ZCYQVOJMSA-N 429.520 4.040 0 1 IIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)c1 4052193 IYYFXVKOOGOLFF-ZCYQVOJMSA-N 430.504 4.155 0 1 IIAF O=[S@](Cc1cc(OC(C(F)(F)F)C(F)(F)F)ccn1)c1nc2cscc2[nH]1 13448712 YURFZYQWZABEKE-MHZLTWQESA-N 429.367 4.199 0 1 IIAF C[C@](O)(c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F 14976843 DKJFEFWRUFUJLQ-HNNXBMFYSA-N 427.366 4.214 0 1 IIAF CC(C)(Oc1ccccc1O)[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27760921 KIDJMYVMUSQSMP-LPYYDSJASA-N 427.497 4.486 0 1 IIAF O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3ccsc23)CC1 34186881 RUENTAABOQZLLF-UHFFFAOYSA-N 444.626 4.207 0 1 IIAF Cc1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1 43011960 TWRSHGIJAYUSNI-QHCPKHFHSA-N 435.593 4.376 0 1 IIAF C[C@H](Cc1ccc(OCCCCOc2ccccc2)cc1)NCCCN1CCOCC1 45325215 LFNIVEYIUGNFLE-HSZRJFAPSA-N 426.601 4.168 0 1 IIAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@@H](O)[C@@H](C)[C@@H](C)C2 70454388 LRRQVPSJFUEMDR-QAJFTPDKSA-N 432.513 4.267 0 1 IIAF biogenic,in-vitro CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc4ccccc4c3)CC2)c(Cl)c1 71296056 OJRJJUBSQBZLSO-UHFFFAOYSA-N 438.915 4.419 0 1 IIAF C[C@@H](CNC1CCC1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72180008 XWBMANYPQKGJFZ-MEDUHNTESA-N 435.412 4.426 0 1 IIAF COC(=O)c1ccc(-c2nc3c(NCc4cccs4)ncnc3n2C[C@H]2CCCO2)cc1 82190162 LIPIEHTXDRVOAG-QGZVFWFLSA-N 449.536 4.133 0 1 IIAF Cc1cc(O[C@@H]2CC[C@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc2n1 118731882 DSCYKMLLTNUFDH-RBUKOAKNSA-N 427.508 4.196 0 1 IIAF CO[C@]12C=C[C@]34C[C@@]1(C)C(c1ccccc1)=N[C@H]2[C@@]31CCN(C)[C@H]4Cc2ccc(O)cc21 169339114 DIWFHEYPDQRWTR-YNABUODMSA-N 426.560 4.113 0 1 IIAF NC1=N[C@@](c2cc(NC(=O)C3(c4ccc(Cl)cc4)CC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226098025 ATVZEZSBWBXGDF-LBUQITIBSA-N 449.860 4.343 0 1 IIAF Cc1ccc2c(c1)-c1nc3ccc(O)c4c3c(c1CCS2(=O)=O)-c1ccccc1C4=O 586994587 XSWJFFWNNJYYMS-UHFFFAOYSA-N 427.481 4.457 0 1 IIAF COC(=O)c1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1OC 586999051 TUZWWUWBCHJDGV-UTCJRWHESA-N 431.242 4.020 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc4c(cc3[nH]2)OCCO4)c1 587048790 ANBUJDCFJRFNOI-SREVYHEPSA-N 440.887 4.378 0 1 IIAF FC(F)c1c(-c2nc3c(Br)ccc(Br)c3[nH]2)cnc2ncnn12 587128321 KUDNHKVINLWRLO-UHFFFAOYSA-N 444.037 4.130 0 1 IIAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2[nH]1 587147035 BYBZREVYZXYOHE-UHFFFAOYSA-N 442.369 4.202 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 587179342 FLOMKIBOBAJDDB-UHFFFAOYSA-N 433.171 4.444 0 1 IIAF CCOC(=O)C(Cl)(Cl)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587321367 DIEBINXJAWCBJD-LPHOPBHVSA-N 427.255 4.386 0 1 IIAF Cc1cc(Br)c2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)N2C 587500997 ZJXIBNSQZRDPNM-QFIPXVFZSA-N 426.310 4.473 0 1 IIAF CN(C)c1cc(Br)cnc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539190 DNIQUAQIGBOMML-LAUBAEHRSA-N 441.281 4.319 0 1 IIAF CCOC(=O)[C@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557325 MSUKSOKPABMUJA-WMZHIEFXSA-N 426.371 4.091 0 1 IIAF CCOC(=O)[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586027 ARNYMZDPCWRBEQ-SQJMNOBHSA-N 429.428 4.294 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(C(F)(F)F)ccc12 587711517 HIBMHUZUUAADOR-RBHXEPJQSA-N 429.211 4.337 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCN2C(=O)c3ccccc3C2=O)N1 587757795 BMELYVRLCTUNKA-MCMMXHMISA-N 445.332 4.414 0 1 IIAF COC(=O)[C@H]1CN(Cc2ccccc2)CC[C@]12NCCc1cc(-c3ccccc3)ccc12 962665029 LCQZVVWJXMPTRH-IXCJQBJRSA-N 426.560 4.390 0 1 IIAF CC(C)(C)N1C(=O)C[C@@]2(C[C@@H]1c1ccc(Cl)cc1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962918604 IVNJCBVZCBELQS-DCLXLUIPSA-N 444.934 4.436 0 1 IIAF Cc1c(O)ccc2c1[C@]1(CCCC[C@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)C2 963494147 XLVAFSNWENKBDH-WSZYKNRRSA-N 444.572 4.085 0 1 IIAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C 1857533823 VFCOQWDSMKTDCV-UONOGXRCSA-N 444.626 4.185 0 1 IIAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC[C@H](C)C4)CC1 1857593659 YKWLZYCRZDDCTC-HNNXBMFYSA-N 429.948 4.317 0 1 IIAF COc1cc2c(NCCO)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1 1857761565 PCKQRGGTJLXKRR-UHFFFAOYSA-N 425.529 4.081 0 1 IIAF COc1c(N2CCCCC2)c(F)cc2c(=O)c(C(=O)Nc3nccs3)cn(C3CC3)c12 1911579690 ISDCKSBFPHNMST-UHFFFAOYSA-N 442.516 4.183 0 1 IIAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@H](CN(CC(C)C)CC(C)C)O3)no2)cc1 2356287813 QDYDXLARMPCANZ-ARNLJNQMSA-N 430.589 4.415 0 1 IIAF CC1=C[C@H](CNCCN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 2356302056 KTWXSCUPEMTPMJ-VXNXHJTFSA-N 438.616 4.056 0 1 IIAF CCOC(=O)[C@H]1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3)nc3ccccc23)C1 8665030 CXHSQLAKNRISGA-KRWDZBQOSA-N 433.508 4.402 0 3 IIAF CC(=O)Nc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cn2c(-c3ccccc3)cnc12 61907564 STBGQOREXVIXJE-UHFFFAOYSA-N 440.503 4.099 0 3 IIAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1 776818 HRJZLJORNFFWII-OALUTQOASA-N 440.471 4.198 0 1 IIAF Cc1ccc(S(=O)(=O)N(C[C@H](O)COc2ccccc2)c2ccccc2Cl)cc1 1663002 SLIQEEZJFALXJB-SFHVURJKSA-N 431.941 4.284 0 1 IIAF COC(=O)CCCCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682572 KOMQBSDRYCOQSM-UHFFFAOYSA-N 443.384 4.331 0 1 IIAF Cc1oc(C2CCCCC2)nc1[C@@H](O)COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 26579539 APWPVUKRIZNNBC-ROUUACIJSA-N 430.526 4.037 0 1 IIAF CCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 28522134 YZUKMCNAQHMHIQ-ORZNUPDKSA-N 430.548 4.353 0 1 IIAF COc1ccc([C@H](OC(=O)COc2ccc(Cl)cc2Cl)[P@@](=O)(O)OC)cc1 34539770 KDXUWAXNXAMGLX-QGZVFWFLSA-N 435.196 4.455 0 1 IIAF COc1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2C[C@H]2CCCO2)cc1 82180587 CLBZRASCNOYBPO-HXUWFJFHSA-N 447.514 4.475 0 1 IIAF COc1cccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC3CCCCC3)n2)c1 82192220 YDGRZLJCIRASKG-IBGZPJMESA-N 425.558 4.014 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C/C=C\I 95613407 NHXMCNVSIJECMD-DSXMDUSQSA-N 445.728 4.398 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C(F)(F)F)n2c1COCC2)c1ccccc1 146104785 JBPGDVPQRRKMQF-YLJYHZDGSA-N 449.473 4.066 0 1 IIAF COc1cc(F)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1 219350632 VBCUYTZWMKPDOM-UHFFFAOYSA-N 433.487 4.181 0 1 IIAF CC[C@@H]1CN(C(=O)c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C(=O)[C@H]1CC(=O)OC 299815941 LQPFWHUHISWTOT-FRGLQRNOSA-N 432.520 4.010 0 1 IIAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586918618 ZIDCASFROLMJIE-AUUYWEPGSA-N 438.427 4.073 0 1 IIAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 586949944 ILFCHZSWIYWOPC-UHFFFAOYSA-N 448.264 4.307 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3cc(Br)cc(C=O)c3)nc2c1 586981380 JVBUZQZIYPPCCU-UHFFFAOYSA-N 438.075 4.354 0 1 IIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 586984337 JNNNRDITEMSOQO-ZDUSSCGKSA-N 427.224 4.159 0 1 IIAF CC1=C(c2ccc3nc(-c4cccc(NC(=O)c5ccc(F)cc5)c4)[nH]c3c2)NNC(=O)C1 587164592 XDENQOMMWBFZLR-UHFFFAOYSA-N 441.466 4.377 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cnc(N(C)C)nc5C)[nH]c4c3)o2)cc1 587195650 ZJKVARDWPKQZIH-UHFFFAOYSA-N 427.468 4.120 0 1 IIAF COC(=O)COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587349480 PVNNYWXKEXHKNC-UKILVPOCSA-N 436.435 4.357 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(CC(=O)Nc1ccc(C(=O)OCC)cc1)CC2=O 587471408 RXOXFYONXSZDEL-XMMPIXPASA-N 425.481 4.274 0 1 IIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587548070 MXXDJGOVPXMDOC-LPHOPBHVSA-N 434.370 4.078 0 1 IIAF O=C(O)CC[C@@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568441 LWHKTQPPORLCFH-OFNKIYASSA-N 426.371 4.392 0 1 IIAF CN(C)/C=C/[C@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570081 HYRMYUJYPSCIQF-NEKBLHFASA-N 431.444 4.053 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)OC(C)(C)C)(C2=COCCC2)N1 587836687 XHAWKIWHFCZTJR-FKIZINRSSA-N 426.326 4.354 0 1 IIAF Cc1cc(C)c2c(c1)[C@]1(C=C(C(=O)O)O2)N[C@H](C)Cc2cc(Br)c(F)cc21 587838742 OTBGDKNCHVMSDZ-XUSGNXJCSA-N 432.289 4.344 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3CCOCC3)s2)N1 587850569 ZWKMVKSQYAOIAH-BUXKBTBVSA-N 425.367 4.284 0 1 IIAF Nc1ccc(-n2ccc(=O)c3c(=O)n(Cc4ccc(Cl)cc4)ccc32)c(C(F)(F)F)c1 653889643 UURSPDFOHPTWRI-UHFFFAOYSA-N 445.828 4.455 0 1 IIAF CC1(C)CCOc2ccc(CN3CCC4(CC3)CC(=O)N(c3ccc(C(=O)O)cc3)C4)cc21 1857773145 SZCOLCZUMNMCCA-UHFFFAOYSA-N 448.563 4.464 0 1 IIAF CC(C)(O)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1 1911574051 IEAPTAHBSJIEKO-JOCHJYFZSA-N 433.504 4.179 0 1 IIAF CC[C@@H](C)[C@H](NC(=O)n1nnc2ccccc21)C(=O)NC(c1ccccc1)c1ccccc1 28116855 OWQMYCARXPIMJN-JPYJTQIMSA-N 441.535 4.310 0 1 IIAF C[C@H](Cn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc31)CCCC2)C(=O)O 28334481 RGSLNAYUQSJEGN-CQSZACIVSA-N 430.501 4.181 0 1 IIAF CCCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2C1=O 28525143 WPAJQJODTKDYCN-OZOGQANRSA-N 446.540 4.254 0 1 IIAF O=C(c1ccccc1)n1nc(-c2ccccc2)c2c1CCN(S(=O)(=O)c1cccs1)C2 96932281 KPDZGZGQIUOVGA-UHFFFAOYSA-N 449.557 4.047 0 1 IIAF COc1ccc2[nH]cc(C(=O)CN3CCC(O)(c4ccc(Br)cc4)CC3)c2c1 103237115 ZHYFBXZORHAYJR-UHFFFAOYSA-N 443.341 4.105 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)[C@H]1CCC[C@H](C2)N1 113222357 MWGKSGPEKQFXKG-WIYYLYMNSA-N 426.520 4.043 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(Cl)cc2)c2cc[nH]c2c1=O 146482177 DMIUKRLJLGLETK-UHFFFAOYSA-N 428.897 4.383 0 1 IIAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(-c6cccnc6)ccc5[nH]4)c3N)ccc2[nH]1 150055824 UBHNHZFEBHPHCU-UHFFFAOYSA-N 433.475 4.414 0 1 IIAF CC1=C[C@@](C)(O)[C@H](C)O[C@H]1/C(C)=C/C=C/C=C/C=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C 255253440 OIAYQCKIWDEKOE-SSSUSLIJSA-N 426.553 4.243 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NC[C@H](O)CC 299878362 IXCXNHDISSJGSS-DVKBMCPXSA-N 432.520 4.217 0 1 IIAF O=S(=O)(Cc1ccccc1-c1nc2ccc(Br)nc2[nH]1)c1ccccc1 586921415 HVMVMNIQUPQSAJ-UHFFFAOYSA-N 428.311 4.361 0 1 IIAF COc1ccc(Cl)c(-c2ccc(-c3nc4cccc(S(N)(=O)=O)c4[nH]3)cc2F)c1 587142732 AMHUQCJLBDWYRV-UHFFFAOYSA-N 431.876 4.345 0 1 IIAF N[C@H](Cc1ccc(I)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 587183229 BSVXBTHXUVHTKR-GFCCVEGCSA-N 431.199 4.429 0 1 IIAF CC(=O)C[C@H](c1ccco1)[C@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587412756 OKJNZXTWMOJPDG-NPTLNSMLSA-N 445.471 4.329 0 1 IIAF COC(=O)c1cc([C@]2(Cc3ccc(Cl)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c[nH]1 587420266 IAPBSVTUTYEYRG-KOSHJBKYSA-N 437.879 4.349 0 1 IIAF CCOC(=O)c1c(N)sc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587614823 VAVZTSNKHFCKQD-HXOBKFHXSA-N 439.489 4.398 0 1 IIAF C[C@@]1(c2cc3c(s2)SCC(=O)N3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587619447 SMIBLJOKHHXAAR-UTKZUKDTSA-N 425.487 4.375 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587761469 USERIFOCNLIAAF-ODXCJYRJSA-N 444.304 4.165 0 1 IIAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(CCOCC3CC3)[nH]c2c1 587784140 MLMCIFHXYFAZIQ-UHFFFAOYSA-N 439.459 4.352 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587805112 GPVVHWDIDRRDCN-ASSNKEHSSA-N 434.305 4.072 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(-c3ccccc3)cc2)(C(O)O)N1 587826053 JRWCVHTWCDQHNX-FATZIPQQSA-N 442.328 4.344 0 1 IIAF Cc1ccc2c(c1Br)[C@]1(C(=O)N2)c2ccsc2CCN1Cc1cccn1C 962380647 XOTHEWDWGLBJCT-NRFANRHFSA-N 442.382 4.412 0 1 IIAF COc1ccc2c(c1OC)[C@]1(C(=O)c3cc(O)ccc3O[C@@H]1c1ccccc1)N(C)[C@@H](C)C2 962629694 IFFBDBWCFKYVRF-AAIKVBOUSA-N 445.515 4.498 0 1 IIAF Cc1cc(C)c2nc(O)c([C@@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cc2c1 962691208 BLFVYSDQILVSHE-PKOBYXMFSA-N 434.389 4.403 0 1 IIAF O=C([C@@H]1Cc2ccccc2[C@@H](c2ccc(I)s2)N1)C(F)(F)F 962773789 XUOQHEVOGCKCEL-GWCFXTLKSA-N 437.224 4.088 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccc(C)c(C)c2)NCCc2cc3cccc(OC)c3nc21 963053084 GBPRGVINAPAUAJ-SANMLTNESA-N 432.520 4.037 0 1 IIAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2nc3ccccc3[nH]2)N1C(=O)c1ccccc1 963450666 VIUSDQBJGLDCJD-GMAHTHKFSA-N 436.471 4.285 0 1 IIAF Cc1cc(-c2nc3cnc(C4=CCCCO4)cc3n2[C@H](C)c2ccccn2)cn(C)c1=O 1772624501 NBMZAOBOMQXMAV-QGZVFWFLSA-N 427.508 4.261 0 1 IIAF NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(SCc2ccccc2)cc1Cl 1857552632 ZUCBUUIASYMKCB-UHFFFAOYSA-N 439.002 4.342 0 1 IIAF Cc1ccc(N2N=C(c3ccccc3)C[C@H]2Cn2cnc3c(N4CCCC4)ncnc32)cc1 1857651440 HZEXTRXQJTUGHI-QFIPXVFZSA-N 437.551 4.418 0 1 IIAF CC1=C[C@H](CN(C)CCO)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356587267 FLGFRJIKVGUPLG-QZNHQXDQSA-N 426.605 4.124 0 1 IIAF COc1ccccc1CCC(=O)Nc1ccc2c(c1)c(=O)n(C)n2Cc1ccc(F)cc1 61898734 JOHYFBJSWXCQHE-UHFFFAOYSA-N 433.483 4.107 0 3 IIAF Cc1cccc(C)c1-n1nnnc1[C@@H](C1CC1)N1CCN(C/C=C/c2ccccc2)CC1 72139969 YJOYEKYHKYONQI-VISBSAOHSA-N 428.584 4.061 0 3 IIAF c1cc(-c2ccc(-c3nc4ccc(C5=NCCN5)cc4s3)s2)ccc1C1=NCCN1 1663227 DJEGENWEBNMQQS-UHFFFAOYSA-N 429.574 4.391 0 1 IIAF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](CC(=O)NCc3cccnc3)C[C@@H]12 13642573 SEFSTFXIUCRDPX-NGSOKVAFSA-N 448.563 4.154 0 1 IIAF Nc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1 14969159 UNNGIWGWNCAHFM-UHFFFAOYSA-N 429.108 4.390 0 1 IIAF O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@@H]1COc2ccc3ccccc3c2O1 26028473 VFKQPDBDZNBCKD-HXUWFJFHSA-N 436.552 4.059 0 1 IIAF CC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(C)cc1 27740258 DDYPXZJCQYENBB-NHCUHLMSSA-N 432.973 4.322 0 1 IIAF COc1ccc(OC)c(-c2c(-c3ccccc3)c(-c3ccccc3)nn(CCO)c2=O)c1 29203173 RPQACHXZKYIIPK-UHFFFAOYSA-N 428.488 4.254 0 1 IIAF CCOC(=O)[C@](NCc1cccc(C(F)(F)F)c1)(NC(=O)c1ccccc1)C(F)(F)F 31871525 FDEMHNHVCKTOKD-SFHVURJKSA-N 448.363 4.047 0 1 IIAF Cc1ccc(NC(=O)Cc2noc(C[C@@H]3CCCN3C(=O)N[C@@H](C)c3ccccc3)n2)cc1 45167497 BUBIGSLCRCLXJA-RXVVDRJESA-N 447.539 4.037 0 1 IIAF O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccccc2)n1 82068932 UFSGKSUYEHREOY-FQEVSTJZSA-N 431.517 4.061 0 1 IIAF CCN(CC)CCCNc1nc(NCc2cccs2)c2cc(OC)c(OC)cc2n1 82119807 CJZSAKMSJKASQT-UHFFFAOYSA-N 429.590 4.464 0 1 IIAF COc1cc2nc(NCc3cccc(C(F)(F)F)c3)nc(NC[C@H](C)O)c2cc1OC 82129230 CQPIKXJMMJPHMH-LBPRGKRZSA-N 436.434 4.071 0 1 IIAF COc1ccc(-c2cnc(-c3cnc(N4CCC(O)CC4)nc3-c3ccco3)s2)cc1 82165895 OBCMMCWPVOSMFB-UHFFFAOYSA-N 434.521 4.497 0 1 IIAF CCCC[C@@H](CC)C(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1 82196166 KAKBNZNRBXLDNX-OAHLLOKOSA-N 426.586 4.015 0 1 IIAF COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccncc3)CC2)n1 84713347 QEHVPFGQZJSOQH-UHFFFAOYSA-N 433.560 4.021 0 1 IIAF COc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccc4c(c3)OCO4)cc2)c1 100092166 SBDAHCSXNULONN-BRTYFSMRSA-N 443.503 4.063 0 1 IIAF O=S(=O)(c1cccc(Cl)c1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccc(F)c2)cc1 100101456 OOTZVCJLOCQSSG-NUNAXRQHSA-N 442.943 4.275 0 1 IIAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696109 BCRXJTZFNGBVMI-RTWAWAEBSA-N 434.517 4.317 0 1 IIAF CCN(c1cc(Cl)cc(C(=O)N[C@H](C)c2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 219537210 RQDRDIYESFOMDE-QGZVFWFLSA-N 445.991 4.450 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)F)n1)c1nc(-c2ccc(Cl)cc2)no1 221908941 GWEUWUPKNPRHLY-UHIISALHSA-N 432.843 4.036 0 1 IIAF C/C=C\c1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC(C)=O)c2)c(OC)c1 238786451 AEHVJHNZMATJKQ-MRDMXASMSA-N 446.496 4.180 0 1 IIAF Cc1ccnc(NC(=O)c2ccccc2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)c1 299820831 IBPTVMJTWUXCPJ-UHFFFAOYSA-N 443.551 4.037 0 1 IIAF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333214 BOXGNXMDTNRRSB-FEQANGJYSA-N 425.456 4.412 0 1 IIAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587351223 ZLCRRBLRBLRZDO-VAPDBKPJSA-N 447.462 4.225 0 1 IIAF O=C(c1ccc(Br)cc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543717 IPOVTDYCUGHDPL-UTKZUKDTSA-N 425.234 4.368 0 1 IIAF CCOC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccc(F)cc1 587623073 YEGGEQAFHXKJPH-UHFFFAOYSA-N 430.233 4.354 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2cccnc2)N1 587706488 QKEJYAHVVBGWHF-QGHHPUGFSA-N 431.227 4.283 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cn2cc(C(F)(F)F)ccc2=O)N1 587714821 BCROTKJYUCZLFS-DYZYQPBXSA-N 433.243 4.218 0 1 IIAF Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1 653745157 UTHVKVUADCCITP-DWLFOUALSA-N 447.583 4.285 0 1 IIAF COc1ccc(OC)c(C2=C[C@]3(NCCc4c3c(C(C)C)nn4C)c3ccccc3O2)c1 962921425 TVOIHJWGCVXAQG-SANMLTNESA-N 431.536 4.384 0 1 IIAF COc1cc2c(cc1OC)[C@H](c1cc(Cl)cc(C)n1)N(C(=O)c1ccccc1N)CC2 963146580 YGNMSABHSIUALQ-HSZRJFAPSA-N 437.927 4.431 0 1 IIAF CCc1ccc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)nc1 1772585049 RUYQCEHNWRISMX-UHFFFAOYSA-N 441.470 4.146 0 1 IIAF COC(=O)Nc1nc2ccc(OCc3nnc(S)n3-c3ccc(C)cc3)cc2s1 1857653116 SONHKBCBKVUMPM-UHFFFAOYSA-N 427.511 4.231 0 1 IIAF CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(C)C[C@H](c3ccccc3)N(C)CCN12 2356822648 FXPKZFSIMQQDED-NFBKMPQASA-N 426.948 4.132 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4207986 XXPXIEDENCNZGI-SKRIEOTFSA-N 444.959 4.354 0 1 IIAF COc1cccc(/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)NCCC(=O)O)c1NC(C)=O 14654255 QXCDSLJZTKLCGM-QXQSFSDISA-N 436.508 4.039 0 1 IIAF C/C=C(\C)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)c2c(ccc3ccc(=O)oc23)OC1(C)C 26281017 GRWOJBMSRFQRMT-OYMAFFTLSA-N 428.481 4.472 0 1 IIAF biogenic,in-vitro CC(=O)O[C@@H]1[C@H](OC(=O)c2cccc(Cl)c2)c2c(ccc3ccc(=O)oc23)OC1(C)C 27313542 GGNYRSDYHMKKHF-NHCUHLMSSA-N 442.851 4.447 0 1 IIAF CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc2ncccc2c1 27854988 ATXZFKJGCDBQES-JOCHJYFZSA-N 441.572 4.407 0 1 IIAF CC[C@@H](Oc1cc(C)ccc1Cl)[C@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 28352283 QQKDFOMOMVSUHG-FGZHOGPDSA-N 443.975 4.147 0 1 IIAF O=C(Nc1cc(Br)ccc1C(=O)N1CCCCC1)c1cccc2nsnc12 35065009 MESYXPFFCGZWQE-UHFFFAOYSA-N 445.342 4.332 0 1 IIAF COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nn12 73157592 DDQSSRAAUWYLCY-UHFFFAOYSA-N 432.503 4.039 0 1 IIAF CC[C@H]1Cn2c(c(NCC3CCCCC3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207670 POGLGKXHPCSSDA-NRFANRHFSA-N 432.568 4.408 0 1 IIAF Cc1cc(C)n(-c2[nH]nc(N3CCN(c4ccc(F)cc4)CC3)c3c4ccccc4nc2-3)n1 101273112 CCLSULOWFNUPNP-UHFFFAOYSA-N 441.514 4.331 0 1 IIAF C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O 113817640 HBHITDKHOXLFLK-UIAACRFSSA-N 447.597 4.296 0 1 IIAF in-vitro CN[C@@H](C)C(=O)Nc1ccc2c(n1)O[C@@](C)(CC(C)C)C(=O)N2c1cccc(Cl)c1 143332862 PSDACRUMHAHVGP-FPTDNZKUSA-N 430.936 4.143 0 1 IIAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc([C@@]4(O)CCCOC4)ccc3Cl)nnc12 145967679 KOQJUTZWZQBBON-HSZRJFAPSA-N 435.915 4.177 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c([C@@H]3CCCN3C3CCOCC3)cccc2c1 206159688 GYTPUOBOWROIAG-NRFANRHFSA-N 443.594 4.413 0 1 IIAF C[C@@H]1CN[C@H]2C[C@@H]3[C@@H](C[C@]4(C)[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 263637432 MRVDRIWLSFSBPX-GZZFRYHBSA-N 430.677 4.448 0 1 IIAF O=C(NCc1ccccc1)O[C@@H]1CNCC[C@@H]1c1ccc([C@H](O)Cc2ccccc2)cc1 299807743 SQXSBOVBWPUTKN-TWJOJJKGSA-N 430.548 4.335 0 1 IIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](C)CN(C)C)cc1 299887799 ZLVPPIBSEIIYMV-DVKBMCPXSA-N 436.600 4.034 0 1 IIAF COC(=O)c1cc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c2cn1 586999713 FZQHUBSUBXMMJA-UHFFFAOYSA-N 438.285 4.181 0 1 IIAF CS(=O)(=O)c1ccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2c1 587020988 GSYLNJUBTKFDMA-UHFFFAOYSA-N 447.545 4.896 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc4nc(O)[nH]c4cc3[nH]1)N2 587032316 SSKRKTOVRDJECG-RGEMTFFCSA-N 426.527 4.272 0 1 IIAF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(I)cnc2[nH]1 587075507 GZXLNRAZIUCEPP-UHFFFAOYSA-N 435.656 4.377 0 1 IIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cncc(Cl)c3[nH]2)CC1 587091787 OKRALBYAFYUVNI-UHFFFAOYSA-N 434.846 4.416 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OC(F)(F)C(=O)O)cc1 587553487 FJHGJDUCFODHTC-YLJYHZDGSA-N 428.343 4.151 0 1 IIAF NC(=O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)o2)cc1 587578174 MPYMMOSSYCVWMQ-ZJSXRUAMSA-N 427.412 4.454 0 1 IIAF Cc1nc(-c2cnccn2)sc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615665 XLCARZMJAOTUQB-FDDCHVKYSA-N 431.473 4.491 0 1 IIAF CCOc1ccc(-c2nn(-c3cc(SC)ncn3)c(=O)c3ccccc23)cc1OCC 587672266 YXZHLZNSNSWHPG-UHFFFAOYSA-N 434.521 4.362 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)N1 587771785 XSRRWRSRIHPSOW-OOFYPUDQSA-N 434.353 4.220 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2cccc(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587803396 AGCZJNPCYHLENO-ASSNKEHSSA-N 434.305 4.072 0 1 IIAF CON/C=C(\C(=O)Nc1ccc(Cl)cc1Cl)[C@@]1(C)NCCc2ccc(F)c(C)c21 962088395 FWGLSLSOVVTQQJ-RKZJEGACSA-N 438.330 4.475 0 1 IIAF CCCc1nnc(-c2ccc([C@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cc2)o1 962951351 GOSSMYUYMLRSKE-HNAYVOBHSA-N 433.842 4.309 0 1 IIAF COc1cc2c(cc1OC)[C@]1(NCC23CCOCC3)C(=O)c2ccccc2-c2ccccc21 963192481 UEQDXXCZQUUMPT-NDEPHWFRSA-N 441.527 4.462 0 1 IIAF O=C(CCc1cccc2c1B(O)OC2)Nc1cccc(-c2cccc(C(F)(F)F)c2)c1 1857618937 UDAIZVZUKNNUGW-UHFFFAOYSA-N 425.215 4.161 0 1 IIAF CC=C(C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C=C(C)C 2356520906 CRQDVOOXGMAUAP-FGZHOGPDSA-N 426.465 4.393 0 1 IIAF CCOC(=O)Nc1ccc2c(c1)[C@@]1(CC(=O)N(CC(C)C)[C@H]1c1ccccc1)C(=O)N2C 203469959 KCHOMGHORSQQST-WIOPSUGQSA-N 435.524 4.099 0 3 IIAF O=C(NCc1ccccc1)O[C@H]1CNCC[C@H]1c1ccc([C@H](O)Cc2ccccc2)cc1 45167271 SQXSBOVBWPUTKN-NXCFDTQHSA-N 430.548 4.335 0 1 IIAF NCc1cc(C(=O)O)ccc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 66100352 WYZPIVWJYBMBAN-QHCPKHFHSA-N 441.535 4.195 0 1 IIAF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1[C@]21N=C(N)N(C)C1=O 141005534 DZNCTCZTABODEP-PBSMCPNCSA-N 441.934 4.260 0 1 IIAF COc1ccc(CN2CCN([C@@H](c3ccccc3)[C@@H](O)c3ccccc3OC)CC2)cc1 169330638 AZNMXICPFVQJIC-SVBPBHIXSA-N 432.564 4.296 0 1 IIAF Cc1ccc(F)cc1[C@@H]1CCc2cc(Oc3ncc(C(=O)NCCO)s3)ccc2O1 169710727 ASOCGOYSMCISKT-IBGZPJMESA-N 428.485 4.171 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)N[C@H](C)CN(C)C 299888062 ZVIAFKKIJDSLDZ-FMNCTDSISA-N 437.584 4.367 0 1 IIAF Cc1cc2nc([C@H](C)n3ncc(I)c3C)[nH]c2cc1Br 587182408 NWRGZWGIVHJAAG-VIFPVBQESA-N 445.102 4.353 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cc(Br)ccc1OCC(=O)O)CC2=O 587457593 LCLDYHYVGZTLHH-GOSISDBHSA-N 435.270 4.277 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CC)c2cc(Br)ccc21 587459954 ZWCUUZFIHWEOQC-OAQYLSRUSA-N 430.298 4.334 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)N(CC1CCC1)c1ccccc12 587585662 FTPMYJKFCHKQLP-ATIYNZHBSA-N 427.456 4.396 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)Nc2cccnc2Cl)N1 587704212 ISFBTWQAPWXREZ-MLCYQJTMSA-N 426.717 4.415 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc3cccc4c3n(c2=O)CCC4)N1 587790178 IAJXNUJNROVKDM-ODXCJYRJSA-N 427.317 4.473 0 1 IIAF Cc1ccc([C@@]2(CC(=O)CCCO)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587828402 SJRXIMYDDOXUHQ-OYHNWAKOSA-N 434.349 4.406 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(CN3CCOCC3)s2)N1 587847648 LWXXCVRIUPCMKP-CWTRNNRKSA-N 425.367 4.106 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ncc(F)c(N2CCOCC2)n1 587853988 CNFJWZUMZFTUQF-UHFFFAOYSA-N 438.290 4.011 0 1 IIAF NC(=O)c1cccc(-c2ccc(-c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)no3)cn2)c1 653845498 ZLMJRFWXJUKLNS-UHFFFAOYSA-N 442.519 4.201 0 1 IIAF O=C(O)CN1C=C[C@]2(c3cccc(F)c3CCN2[C@@H]2CCSC2)c2cc(F)cc(F)c21 962718065 RJQRAYGDAHUOLI-CMJOXMDJSA-N 446.494 4.129 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccc(CN3CC=CC3)cc2)(C2CC2)N1 962976485 ZYHRIQGDUBKAPJ-GBXCKJPGSA-N 444.909 4.243 0 1 IIAF COc1cc([C@@H]2NCCc3cc4cccc(OC)c4nc32)ccc1OCc1ccncc1 963051527 YSQZRXSEHDJTSM-VWLOTQADSA-N 427.504 4.461 0 1 IIAF COc1cc([C@H]2c3c(F)cccc3C[C@H]3CCCN23)ccc1OCC(=O)N1CCCCC1 963095002 BXBDZRWRZZYTBG-IBVKSMDESA-N 438.543 4.336 0 1 IIAF COc1ccccc1OC[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963165915 BWIWMBMDYGUSEJ-ORAYPTAESA-N 429.822 4.261 0 1 IIAF CCOC(=O)C1=CN(c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccc(OC)c1 1772601869 FNPAJZUXIMGAHC-UHFFFAOYSA-N 437.492 4.202 0 1 IIAF Oc1cccc(-c2nc3ccc(N4C=C[C@H](N5CCCC5)CC4)nn3c2-c2ccncc2)c1 1857550680 WZUPUSHMYZSANO-NRFANRHFSA-N 438.535 4.352 0 1 IIAF CC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356617262 WKQRMUACBRBLQV-VXKWHMMOSA-N 426.465 4.393 0 1 IIAF CC(C)CC=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356788889 CQBAYOLDCHPOLB-AYFYVUBVSA-N 434.661 4.301 0 1 IIAF CNC(=O)N(Cc1cccc(C(F)(F)F)c1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 763053 ZXCODKMTADTOLG-QGZVFWFLSA-N 435.446 4.248 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCCOC 4296733 JAHQNTVLSKRXEH-FPOVZHCZSA-N 434.895 4.122 0 1 IIAF O=C(NC1CCCCC1)c1ccc(Br)c(S(=O)(=O)N2CCCCCC2)c1 8667492 FSIJNSVESMNFTL-UHFFFAOYSA-N 443.407 4.076 0 1 IIAF O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 13476889 VMKIBVJNINANSH-OZZUTDSSSA-N 446.547 4.267 0 1 IIAF COc1ccccc1N1CCN(Cc2ccccc2CNC(=O)/C=C/c2ccccc2)CC1 13526167 OUXSXBHPMQCPQT-FOCLMDBBSA-N 441.575 4.347 0 1 IIAF Cc1nccn1-c1ccc(COc2cc(F)cc(C3(C(=O)N(C)C)CCOCC3)c2)cc1 13559346 IPCQBIDHAOVNPK-UHFFFAOYSA-N 437.515 4.035 0 1 IIAF COc1ccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1 13743424 YRNRPVJNCDCCPQ-UHFFFAOYSA-N 437.515 4.345 0 1 IIAF Cc1noc2nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c3ccc(F)cc3)c12 13889006 QHQNAIVNGNSJAA-PIIXRYACSA-N 428.460 4.061 0 1 IIAF Nc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3ccncc3)CC2)c1 28522999 MZPZJAMWWOFIHT-UHFFFAOYSA-N 445.523 4.381 0 1 IIAF Cc1cc([S@@](=O)C(F)(F)C(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F 31500203 DJELKNDKZXNWFD-LJAQVGFWSA-N 438.349 4.201 0 1 IIAF O=C(Cc1ccccc1)NCc1ccc(-c2nc(C(=O)N3CCCC(F)(F)C3)co2)cc1 40822451 HJAXYUSCHYZNET-UHFFFAOYSA-N 439.462 4.072 0 1 IIAF CC(=O)Nc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)sc3c2)cn1 45287498 IOCHHPRTMWARFO-UHFFFAOYSA-N 436.585 4.166 0 1 IIAF Nc1nccc(-c2c(-c3ccc(F)cc3)[nH]c3cc(C4CCN(CCO)CC4)ccc23)n1 45496193 LKPOYAXBCCYMBE-UHFFFAOYSA-N 431.515 4.185 0 1 IIAF COC[C@@H](C)N(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1 72125830 MKUURPNLTSGSQF-MRXNPFEDSA-N 439.462 4.143 0 1 IIAF CC(C)N1C(=O)[C@H](CCn2cnc3c(OCc4ccccc4)ncnc32)[C@H]1c1ccccc1 84709427 FMYWXZNRUSIXRQ-FYYLOGMGSA-N 441.535 4.404 0 1 IIAF Cc1nc2c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)cccc2s1 103235632 CVGAXTRRJOEDEZ-SFHVURJKSA-N 444.984 4.468 0 1 IIAF Cc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)cc(N)n1 147442952 FSSRHPQALVHSDS-UHFFFAOYSA-N 432.434 4.209 0 1 IIAF CCCc1c(OCc2cccc(Oc3ccc(-c4nnn[nH]4)cn3)c2)ccc(C(C)=O)c1O 148701886 RTYWEIOZGAANIG-UHFFFAOYSA-N 445.479 4.494 0 1 IIAF COc1ncccc1[C@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)nc1 169695054 KUEHHYWBXIVVJF-OALUTQOASA-N 449.532 4.102 0 1 IIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@H](C)[C@H]3CCOC3)c2n1 223681957 MSIUXMHCDVIXKH-QAPCUYQASA-N 445.527 4.014 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cccc2ccccc12 299875587 DEHPFTVTZJKCRX-VLGQDORFSA-N 444.579 4.064 0 1 IIAF CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@H](C)[C@H](C(=O)OC)C(O)=C32)cc1 299879317 KNVBEFLWOLZHKK-ONTRVFCTSA-N 441.524 4.490 0 1 IIAF O=S(=O)(N[C@@H]1CCC2(OC1)c1ccccc1CCc1ccccc12)c1ccc(F)cc1 473135993 MKRHOZDATVHENA-OAQYLSRUSA-N 437.536 4.325 0 1 IIAF NC(=O)c1[nH]c(=Nc2ccc3ccccc3c2)sc1NC(=O)c1cc2sccc2[nH]1 473164960 HTLSBKWCLRUYKW-UHFFFAOYSA-N 433.518 4.356 0 1 IIAF CCOC(=O)Cc1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1 586921787 MQRSMFSQKNNPOK-UHFFFAOYSA-N 434.517 4.309 0 1 IIAF CC(C)COc1cc2[nH]c(-c3ccc(NS(C)(=O)=O)cc3)nc2cc1Br 586950276 DUISHSKHSRITSF-UHFFFAOYSA-N 438.347 4.399 0 1 IIAF FC1(F)Oc2cc3nc(Cc4csc(-c5ccc6c(c5)OCCO6)n4)[nH]c3cc2O1 587018956 RQPLOHVTTLKVDA-UHFFFAOYSA-N 429.404 4.370 0 1 IIAF COc1cc(OC)c2[nH]c(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)nc2c1 587153792 DBWDWBHNKWLULG-UHFFFAOYSA-N 427.457 4.187 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3C(=O)n3ccnc32)[C@H]1c1ccc(F)cc1 587340147 SFYWMAVQRQWQLS-OFVILXPXSA-N 426.403 4.032 0 1 IIAF COc1cc2c3c(c1)O[C@](c1cnn(-c4ccccc4)c1)(c1cc(F)ccc1O)[C@@H](C2)C3=O 587429119 SPLIHOKFQYJURL-HFZDXXHNSA-N 442.446 4.417 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587568740 DCQWFSNVUPEMOW-JYFHCDHNSA-N 447.487 4.342 0 1 IIAF Cc1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c2c(C)nn(-c3ccccc3)c2n1 587653160 QYNUPXNKJFLRGG-UHFFFAOYSA-N 429.867 4.089 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\C(=O)O)(c2ccc(F)cc2F)N1 587723515 ASPPGBPGIXFYIQ-NHZVJPODSA-N 426.232 4.285 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC[C@@H]2NC(=O)OCc2ccccc2)N1 587742051 JDYFDYHNFIOBDC-XFPJRNFQSA-N 433.321 4.407 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587759739 VHIJHIBGEHOUTN-JEOXALJRSA-N 431.309 4.441 0 1 IIAF CNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 653871720 SHFBSNNAMYYULF-UHFFFAOYSA-N 425.504 4.365 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(C[C@H]1CCCCN1)N2C(=O)OC(C)(C)C 962715695 QPTNHTGOIDRAET-LJXNEXSDSA-N 446.563 4.224 0 1 IIAF COc1ccc2c(c1OC)[C@H](c1nc(Cl)ccc1F)N(C(=O)c1ccccc1N)CC2 963149262 TZVNBWQMROWXBO-OAQYLSRUSA-N 441.890 4.261 0 1 IIAF COc1cccnc1C[C@H]1COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)N1 1772575924 GPKBBEYQIOUQTL-INIZCTEOSA-N 444.409 4.389 0 1 IIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1Cc3ccccc31)CC2 1772582829 LXVCSMCVDRCSLQ-JOCHJYFZSA-N 445.490 4.353 0 1 IIAF COc1ccc2c(c1O)Oc1cc(ccc1O)CCC(=O)O[C@H]1C[C@@H]3CCCCN3[C@H]2C1 2356570485 KASWYBXKTIEDKS-LNLFQRSKSA-N 439.508 4.446 0 1 IIAF C[C@H](CCCC1COC1)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356651622 UHVWHYLAKWRVGN-KGSDDNGLSA-N 434.661 4.401 0 1 IIAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)c1OC 767236 KLOSUYKOWCLNKV-RCZVLFRGSA-N 430.504 4.155 0 1 IIAF CCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4206784 YAUJTGUNEJDCNI-AZUAARDMSA-N 446.931 4.374 0 1 IIAF O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cnc(F)cc23)CC1 13528878 HRCRTJXBOONLGI-UHFFFAOYSA-N 444.470 4.310 0 1 IIAF C[C@H](NC(=O)[C@H](CSC(=O)C12CC3CC(CC(C3)C1)C2)[C@H](C)c1ccccc1)C(=O)O 26022232 VEULSNXBSOEGHO-UOJSSHCNSA-N 443.609 4.472 0 1 IIAF O=C(O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1 34075157 JWEDBWPTJVWSMK-UHFFFAOYSA-N 448.346 4.431 0 1 IIAF Clc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CCCN(C2CCC2)CC1 58592322 HIRXBKGMDOMISH-HSZRJFAPSA-N 436.991 4.024 0 1 IIAF CCCCC[C@@](C)(O)C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1 59784536 WSOCKOXJPAJUMP-DWWCGXDUSA-N 428.576 4.032 0 1 IIAF CC[C@H](C)NC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc(F)cc1 82140877 QPRWZNUFAHJCDP-HNNXBMFYSA-N 438.503 4.440 0 1 IIAF c1ccc(CCCNc2ncnc3c2nc(-c2cccnc2)n3CCN2CCCCC2)cc1 82179874 MXKRDTDDDIMMFU-UHFFFAOYSA-N 441.583 4.419 0 1 IIAF CCCCCNc1ncnc2c1nc(-c1ccc(O)c(OC)c1)n2CC[C@H]1CCCN1C 82186210 QAPWKHMZRJPVKZ-GOSISDBHSA-N 438.576 4.294 0 1 IIAF CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1 95580059 NKHABRQZQARSOA-VWLOTQADSA-N 446.639 4.261 0 1 IIAF C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NC[C@H]4CCCO4)nc23)c1 140247024 UVCQRWOZWUTUEN-GOSISDBHSA-N 439.475 4.192 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccc(F)c(F)c1 203330523 CPDHDOUHPDVTKR-IBGZPJMESA-N 426.419 4.290 0 1 IIAF CC1=CC[C@@H]2C(C)(C)C[C@H](OC(=O)[C@@](C)(O)[C@H](C)O)C[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O 238734360 OTBHAYSBMVNSRJ-YNPKEXGXSA-N 438.605 4.330 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@H](C)CN(C)C 299876137 FCXJLVLVCUXZGD-VQUVXCFPSA-N 447.938 4.036 0 1 IIAF COc1ccc(S(=O)(=O)Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)cc1 586920005 COGTYSINBPRVBA-UHFFFAOYSA-N 439.331 4.095 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2cc(F)c(F)cc2[nH]1)c1ccc2c(c1)OCCO2 586949969 JWBIOLQRAZRVFL-UHFFFAOYSA-N 443.431 4.080 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3ccc4nc(C)ccc4c3[nH]2)cc1OC 586974573 DYGPHPILZUNACA-GOSISDBHSA-N 427.302 4.247 0 1 IIAF COc1cc(Cl)cc(C=O)c1OCc1nc2c(Cl)c(Br)cnc2[nH]1 587065660 WLHUNIUGSAWTCU-UHFFFAOYSA-N 431.073 4.427 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575793 DJRPYKHSFFYEIH-WIOPSUGQSA-N 446.459 4.100 0 1 IIAF CN1CCC2(CC1)C[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1O2 587593563 KJRUGBQEZNYUJT-YIXXDRMTSA-N 443.499 4.496 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(C(F)(F)F)cc12 587713352 NGLOXIGWEFOOSB-CQLKUDPESA-N 429.211 4.337 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CS(=O)(=O)c2ccc(Cl)cc2)N1 587850452 QEQHKCCLIUIQFR-ADLMAVQZSA-N 446.769 4.465 0 1 IIAF Cc1cc(C)c2nc(O)c([C@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cc2c1 962691207 BLFVYSDQILVSHE-MJGOQNOKSA-N 434.389 4.403 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2ccc3ncnc(Cl)c3c2)N1 962921267 GQBQKFFVLHRXEW-FCHUYYIVSA-N 447.878 4.469 0 1 IIAF CCOC(=O)c1oc2c(c1C)C(Cl)=C([C@H]1N[C@H](C(=O)O)Cc3cc(C)c(O)cc31)CC2 963529182 VTYIUFVVBBEXMC-MGPUTAFESA-N 445.899 4.015 0 1 IIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)C3(c4ccccc4)CC3)c2)CC1 1772605358 ZTZLWKZIIVDBSE-UHFFFAOYSA-N 433.596 4.484 0 1 IIAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCC(F)CC1)c1ccccc1Cl 1772619371 DFCLHYJPIRYRSY-MRXNPFEDSA-N 430.833 4.054 0 1 IIAF Oc1ccc(Cl)c(N=c2[nH]c(Nc3ccc(N4CCOCC4)cc3)ncc2Cl)c1 1857607025 XRQSGLBDAGMXAJ-UHFFFAOYSA-N 432.311 4.235 0 1 IIAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@@]1(O)c3ccc(O)c(CC=C(C)C)c3O[C@@H]1O2 2356784771 PZMHPFDAYXPEDT-DQEYMECFSA-N 438.476 4.002 0 1 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)NCCc2ccc(F)cc2)cc1 769469 NQOKHRADAZFTPC-ZCYQVOJMSA-N 431.511 4.342 0 1 IIAF COC[C@@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)OC(C)=O 1540700 HYXLDRSBBJHPBU-IBGZPJMESA-N 440.414 4.444 0 1 IIAF c1ccc(C(OCCN2CCN(Cc3nc4ccccc4[nH]3)CC2)c2ccccc2)cc1 22938636 OEZCOSKUDWILTK-UHFFFAOYSA-N 426.564 4.487 0 1 IIAF O=C(Nc1nccs1)c1nc(Sc2ncn[nH]2)ccc1Sc1ccccc1F 38839655 GYLICSQTNIJEAV-UHFFFAOYSA-N 430.515 4.350 0 1 IIAF COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCC[C@H]3C)cc1)[C@H](C)S2(=O)=O 56834555 FWYZZPBECMKUCM-IEGUWTFLSA-N 445.581 4.244 0 1 IIAF CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@@H](C(=O)OC)C(O)=C32)cc1 82230777 KNVBEFLWOLZHKK-YFZFPPMRSA-N 441.524 4.490 0 1 IIAF O=C(NCc1ccccc1Cn1cccc1C(=O)O)Nc1ccc(OC(F)(F)F)cc1 95575172 ZKZSAHPJTPQXFM-UHFFFAOYSA-N 433.386 4.455 0 1 IIAF CCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CNCCO1 118584024 KHSCTMVMPMKLGB-CQSZACIVSA-N 449.338 4.446 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccc(C)o4)[C@@H]3c3cccc(O)c3)sc2c1 169693276 UJSMWESZJGFIKV-PMACEKPBSA-N 446.484 4.368 0 1 IIAF CC1=Nc2ccnn2[C@H](c2ccc(C)c(C)c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720865 NVHOYFNDBYEKCM-LOSJGSFVSA-N 445.542 4.299 0 1 IIAF CCOC(=O)[C@@H]1c2ncn(-c3ccccc3)c2CCN1C(=O)c1cccc(Cl)c1Cl 218359124 WSQUUPXORCPRSA-FQEVSTJZSA-N 444.318 4.482 0 1 IIAF COc1cc(-c2cnn(C)c2C)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1 224116097 PZXJNVCKVKYLHG-UHFFFAOYSA-N 447.543 4.323 0 1 IIAF Cc1nc(C(=O)N2C[C@H]3CN(c4cnc5ccccc5n4)[C@H]3C2)c(-c2ccccc2F)s1 261102367 GQWQSRXZJIQFPF-YWZLYKJASA-N 445.523 4.162 0 1 IIAF Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)N4CCc5ccccc54)cn3)c2)cn1 299819631 AXFVEMDEFXALJU-UHFFFAOYSA-N 438.491 4.423 0 1 IIAF COc1ccc2ccc(=O)oc2c1C1=NN(C(N)=O)[C@@H](c2ccc(C(F)(F)F)cc2)C1 299854821 AKWNMZYGVHIMLB-OAHLLOKOSA-N 431.370 4.050 0 1 IIAF O=C1C[C@@]2(C(=O)Nc3ccc(C(F)(F)F)cc32)c2cnn(Cc3ccc(Cl)cc3)c2N1 299857415 CVCZDKDHGFPLQI-FQEVSTJZSA-N 446.816 4.184 0 1 IIAF Cc1cc(Br)c2[nH]c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)nc2c1 586928515 BOSSQKSSPUBKJP-UHFFFAOYSA-N 428.739 4.108 0 1 IIAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(I)cc2[nH]1 586962243 CPJZPBMZYGYOMY-LBPRGKRZSA-N 426.283 4.215 0 1 IIAF COC(=O)c1ccc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c2c1OC 587031980 OFLTYRVTHMALFR-UHFFFAOYSA-N 443.525 4.380 0 1 IIAF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2c(Br)cnc(Br)c2[nH]1 587043961 WCEPTUCJDLFVJT-QMMMGPOBSA-N 448.184 4.103 0 1 IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2ncc(C(F)(F)F)cc2[nH]1 587181579 VWZHKVIJDOPTFY-SSDOTTSWSA-N 435.191 4.416 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccncc1)(c1cncc(Br)c1C)[C@@H](C2)C3=O 587420629 YLSCMRTXKNRGJB-KSFYIVLOSA-N 437.293 4.247 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C(=O)O)Oc2ccc(Br)cc21 587457709 BLCZJLGVXBLXQK-GHTZIAJQSA-N 447.281 4.204 0 1 IIAF COC(=O)c1cccc2c1c([C@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)cn2C 587580367 XIZXSVIFUINUEJ-ZJSXRUAMSA-N 429.428 4.373 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2cccnc2)(c2cccnc2)N1 587773859 KLXXOEMSTNROKU-RCDICMHDSA-N 440.316 4.429 0 1 IIAF CCCS(=O)(=O)c1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587845973 CHAJPQJEDCBPDP-CWTRNNRKSA-N 426.351 4.396 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1nnc(-c2ccccc2)n1 587859024 BCJLRADYSSKXHV-UHFFFAOYSA-N 443.294 4.250 0 1 IIAF O=C(O)CCC(=O)NC[C@@]1(c2ccccc2Cl)NCCc2cc(-c3ccccc3)ccc21 962674631 YHPOEUXLGXIDAD-AREMUKBSSA-N 448.950 4.377 0 1 IIAF Cc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2 1857575459 AGRVRDSFRWARJF-JOCHJYFZSA-N 431.536 4.187 0 1 IIAF CS(=O)(=O)Nc1cccc(-c2cn3c(-c4cccc(OC(F)(F)F)c4)cnc3cn2)c1 1857580411 PBOOAQWUSYCQOO-UHFFFAOYSA-N 448.426 4.333 0 1 IIAF CC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2C1(C)C 1857653931 GBYGWVVFPYTZJX-UHFFFAOYSA-N 449.509 4.354 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356738566 LRILPBQFUXAUAE-FXCKPMHUSA-N 428.617 4.113 0 1 IIAF COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@@H]2C(C)(C)C[C@@H]3NC(C)C)cc1 2356849608 PXFREMDLZGMNSU-HRHCJDDBSA-N 430.633 4.426 0 1 IIAF Cc1sc2nc(CSCC(=O)Nc3ccc(OC(F)F)cc3)[nH]c(=O)c2c1C 13683164 DHOZBFGECIYUAE-UHFFFAOYSA-N 425.482 4.075 0 3 IIAF COc1cc2c(cc1OC)C(=O)C[C@@H](CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2 13589204 LIGTZTZBNDYZHF-INIZCTEOSA-N 425.500 4.183 0 1 IIAF C=C(CCC[C@H](C)OC(C)=O)[C@@H]1C(=O)O[C@H](CC=C(C)C)C2=CO[C@H](OC(C)=O)C[C@H]21 14416111 SBOJIMMCHOHODR-OUIOUHEYSA-N 434.529 4.372 0 1 IIAF biogenic CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)[C@H]1c1cccs1 20115986 AKKUTACNMKFBPT-DNQXCXABSA-N 445.588 4.003 0 1 IIAF O[C@H]1CCCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927545 FEVPYBAQJXRXBI-RDGATRHJSA-N 444.566 4.240 0 1 IIAF Cn1cnc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1cccc(C(F)(F)F)c1 28889159 HMJUXIMNHMHOPH-UHFFFAOYSA-N 432.402 4.075 0 1 IIAF CCc1cc(NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c(C(=O)OC)c(CC)n1 29222303 ZFSFDMCQCBLZFS-UHFFFAOYSA-N 442.523 4.452 0 1 IIAF CCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@H]12 40499304 PIZHCOYTRVTFCP-RXLPSVSDSA-N 426.553 4.239 0 1 IIAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@H]1c1ccc(Cl)cc1 40866937 VVIMIJNYMBJIDL-OALUTQOASA-N 439.968 4.291 0 1 IIAF COc1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1 44681584 ZZENEQHLPLKMPW-QFUCXCTJSA-N 447.539 4.053 0 1 IIAF biogenic COc1nc(NC[C@H]2OCCc3ccccc32)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1 66103088 IPPGLWFBERIWET-OAQYLSRUSA-N 433.508 4.240 0 1 IIAF CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@@H](C)C4)n3)cc2)C1=O 72124819 XHRZTKHTZZBJIU-HXUWFJFHSA-N 434.584 4.401 0 1 IIAF C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c2)C[C@@H](C)N1 95598599 YTSUDLFGECPJJJ-HDICACEKSA-N 439.556 4.480 0 1 IIAF [C-]#[N+]c1ccc2ccn(S(=O)(=O)c3cc(OC)c4c(c3)c3c(n4C)C[C@@H]4CC[C@@H]3N4)c2c1 100633464 MEXDRXJRUIRVSR-LPHOPBHVSA-N 446.532 4.279 0 1 IIAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccc(Cl)cc43)CC1)C(=O)C2 100640517 IHWUUYVKUGPZQG-GAJHUEQPSA-N 434.001 4.426 0 1 IIAF CCCCOC[C@H]1CC(c2ccc(NC(=O)NC(=O)c3c(F)cccc3F)cc2)=NO1 103203718 VPSWFKXTQBRUBP-MRXNPFEDSA-N 431.439 4.236 0 1 IIAF C[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1 116230347 RNXGPLPQCMLPKK-INIZCTEOSA-N 443.482 4.244 0 1 IIAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1cc(Cl)ccc1C)C(=O)N1CCCC1 138390522 BGWCMHOXOVZPTQ-MRXNPFEDSA-N 444.992 4.113 0 1 IIAF C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C1 138785466 FLAXLBUPXZGWTK-UHFFFAOYSA-N 446.841 4.089 0 1 IIAF COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccccc12 231181814 CGHLQSYCFRXFKW-UHFFFAOYSA-N 448.544 4.205 0 1 IIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccccc3)cc(N)n2)CC1 299869952 VRUVSLJUGFXLIF-KIFXHHALSA-N 428.580 4.496 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 299875293 CSMVIZPUYFHVDY-WZEULVHWSA-N 447.553 4.338 0 1 IIAF Cc1ccc2c(ccc3nc(CS(=O)(=O)Nc4ccc(N5CCCCC5)cc4)[nH]c32)n1 586950930 MLAXAZJZZMJHPP-UHFFFAOYSA-N 435.553 4.352 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)cc1 586951380 ZHROSAQJLVGPBK-UHFFFAOYSA-N 434.237 4.383 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587113695 SHMWBRSLSGLIBR-HXUWFJFHSA-N 431.393 4.306 0 1 IIAF O=C1c2ccc(O)cc2O[C@](C(=O)c2ccccn2)(c2ccccn2)[C@@H]1c1ccc(F)cc1 587335913 ILVSHJSHCRVCAJ-ZEQKJWHPSA-N 440.430 4.459 0 1 IIAF Cn1ccnc1[C@@]1(c2ccc(N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342409 NEXJXJLNVWKAKY-RDGATRHJSA-N 429.451 4.150 0 1 IIAF CCOC(=O)[C@@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350986 MAQILEICCJBKEE-DHLKQENFSA-N 436.435 4.357 0 1 IIAF CC[C@@]1(c2cc(C(=O)OC)n(C(=O)OC(C)(C)C)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587430938 LFHHEWPVORRFND-GYCJOSAFSA-N 441.480 4.119 0 1 IIAF COC(=O)c1cc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587587472 GSBIHJZXAOASLZ-ATIYNZHBSA-N 441.439 4.412 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C=C(CO)OC=C2OCc1ccccc1 587605818 BDKUUPAAWAHYQC-ZEQKJWHPSA-N 444.439 4.057 0 1 IIAF COC(=O)C(=O)c1c(-c2cccc(Cl)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587621922 PHIDFGAIVTVOPG-UHFFFAOYSA-N 432.661 4.483 0 1 IIAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)C(F)F)cc1 587655431 HETQCEQUCIBZOF-UHFFFAOYSA-N 448.397 4.327 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(C)n3)c(=O)c3ccccc23)c(O)c1 587664290 DKQSCSFJHMRNLX-UHFFFAOYSA-N 428.492 4.007 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cc2csc(N)n2)(c2ccccc2)N1 587852061 JSLJNDGGJJNQBX-YUNKPMOVSA-N 432.362 4.647 0 1 IIAF CC[C@H]1C=C(C(=O)O)[C@H]2CC[C@]3(N[C@@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)[C@H]2C1 962723544 ZGUHTDYXGNPMSX-JOFXLAJQSA-N 441.421 4.106 0 1 IIAF CC(C)c1nn(C)c2c1[C@@](c1ccc(C3OCCO3)s1)(c1ccccc1F)NCC2 962912636 ABUGBQCYJBLPMS-QHCPKHFHSA-N 427.545 4.227 0 1 IIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@@H]1C[C@H](C(C)C)CO1 1772573052 FORDFNXCOFGSRG-WMZOPIPTSA-N 430.549 4.283 0 1 IIAF NC(=O)c1ccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(CN4CCOCC4)n3c2)cc1 1857649740 MKYBQDGKGALSLD-UHFFFAOYSA-N 446.938 4.253 0 1 IIAF COc1cccc(C(=O)N[C@H]2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)c1 1911584244 WGCZLDYCWKIVKK-MZADTFQBSA-N 441.959 4.103 0 1 IIAF C[C@H]1C[C@H](O)[C@]2(O[C@@H]1O)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356627219 ALUAOJVITKTBMV-UISUOSNCSA-N 446.628 4.003 0 1 IIAF Cc1cccc(N2CCN(C(=O)c3cccn4c(=O)c5c(C)c(C)sc5nc34)CC2)c1C 4767701 IZABGOMGYXOPTG-UHFFFAOYSA-N 446.576 4.105 0 3 IIAF Oc1ccc(C[C@H]2CNCCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 61711151 QJGNPINIOGAPKM-SFHVURJKSA-N 432.408 4.489 0 3 IIAF CCN(CC)C(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)[C@H](CC(=O)NC2CCCC2)C1 61923424 BUAHSJKIVGWBDV-NRFANRHFSA-N 443.632 4.317 0 3 IIAF O=C(NCc1ccccc1Br)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccoc1 767049 KWVLGTBDJVMVDI-ICSRJNTNSA-N 425.282 4.450 0 1 IIAF CCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1OC 4049870 VDAAOTZWJVCMTO-UYAOXDASSA-N 431.330 4.466 0 1 IIAF Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC2CCCCC2)n1 8635835 HUIKYQMDSRIVKA-SXLOBPIMSA-N 439.629 4.323 0 1 IIAF biogenic Cc1c(C(=O)NCCc2ccccc2)oc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc12 9673121 HBTOFAUPTQFKPI-QGZVFWFLSA-N 440.565 4.134 0 1 IIAF COc1ccc(CC2=C(c3ccc(OC)cc3)C(=O)O[C@@]2(O)c2ccc(OC)cc2)cc1 13740968 JCPFQTABMZGRMJ-SANMLTNESA-N 432.472 4.111 0 1 IIAF O=C1N(Cc2ccc(Cl)cc2)c2ccccc2[C@]1(O)c1ccc2c(c1)OC(F)(F)O2 71341318 YZAONQRFVLKKNF-OAQYLSRUSA-N 429.806 4.444 0 1 IIAF Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cnc(O)cc2n1-c1ccccc1 72180208 IORKATLIJSVWBH-UHFFFAOYSA-N 446.482 4.016 0 1 IIAF CSCC[C@@H](Nc1nc(-c2ccc(Cl)s2)cs1)C(=O)NC[C@@H]1CCCO1 82195893 AIHSFIDKJLASCL-NWDGAFQWSA-N 432.036 4.354 0 1 IIAF O=C(Cc1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95873895 AREGPFIQHJFWAX-HPUNYJORSA-N 440.587 4.347 0 1 IIAF Cc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@H]3C4=NNC(=O)CN4C=N[C@H]32)cc1 98085510 PBXOKFIPZHOPGR-RSXGOPAZSA-N 433.515 4.113 0 1 IIAF O=C(O[C@H]1C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 238758447 SRAWTHYPFFBVIL-JKHIJQBDSA-N 428.440 4.233 0 1 IIAF CCc1ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2c1 586944853 OZKZGMMJXZYQAO-UHFFFAOYSA-N 433.533 4.473 0 1 IIAF CC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586950009 LVORNHMXYGLJBV-UHFFFAOYSA-N 449.488 4.005 0 1 IIAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586971970 CJPMYGLWBOMIHU-MRXNPFEDSA-N 448.342 4.134 0 1 IIAF Cn1nc(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130121 FFJWZKDKNVPOEF-UHFFFAOYSA-N 447.405 4.362 0 1 IIAF O=C(O)c1cc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2cc1F 587167638 PHJYKRIJWDDGQV-UHFFFAOYSA-N 435.433 4.069 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(Cl)cc(I)c1O)[C@@H](C2)C3=O 587427918 LTEWNRZOQDNNGR-BTDLBPIBSA-N 442.636 4.148 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CO)c1ccc(Br)cc1 587547273 QBTCNSGPQSUNPV-NQIIRXRSSA-N 427.250 4.004 0 1 IIAF CCOC(=O)COc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587596749 RSENUPWICAWAOS-RCZVLFRGSA-N 434.444 4.211 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OC)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587725480 QJTSSQDBAJJIRR-BIBXISHDSA-N 440.284 4.077 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H](c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)C1 587924115 GKKQTJCEWFMJIU-HNNXBMFYSA-N 437.587 4.296 0 1 IIAF Cc1ccc([C@]2(c3c(F)c(F)c(F)c(F)c3F)NCCc3nc4ccccn4c32)nc1 962988792 YUJSQZHOFUCTEE-JOCHJYFZSA-N 430.380 4.171 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21c2cc(C)ccc2Oc2nc(C)c(C(=O)O)cc21 963643344 ZSJFBBDWISQMKC-RXBISOJRSA-N 446.503 4.346 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)[C@](N[C@@H](CO)c1ccccc1)(c1ccccc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c2ccc3c(c2)OCCO3)C1)NCc1ccc(F)c(F)c1 13637006 CNDGIAMBNKDVEK-QGZVFWFLSA-N 430.495 4.045 0 3 IIAF CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCCCC1)C2 95598760 LFZXATOKHREQJH-RLWLMLJZSA-N 442.600 4.355 0 3 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 769044 PEDRTMCILKCJRQ-MJGOQNOKSA-N 439.314 4.359 0 1 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4049786 KLNFQYJTNAANDZ-NOZRDPDXSA-N 433.552 4.031 0 1 IIAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN(CC)CC)c1 4055153 HISANCNNLCPBSK-FYYLOGMGSA-N 443.975 4.289 0 1 IIAF C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 13487035 FSSOJULAJFASHH-UPCLLVRISA-N 447.485 4.100 0 1 IIAF Cc1cc(Cl)cc2c(COS(N)(=O)=O)cc(-c3ccc(Br)cc3)nc12 27628100 DRDAWQHWJPWHAN-UHFFFAOYSA-N 441.734 4.346 0 1 IIAF CC(=O)Nc1cc(Cl)ccc1CCC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C 28530841 FWVOMEZEEKWWMX-MRXNPFEDSA-N 431.939 4.103 0 1 IIAF CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cncc(Br)c4)CC3)[C@@H]1C2 28708692 LAXCBTSSOZXMRF-KXBFYZLASA-N 433.394 4.422 0 1 IIAF O=C1O[C@H]([C@H](O)CNc2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 29130201 BQMHXQSDUOCCDL-YPAWHYETSA-N 426.419 4.210 0 1 IIAF COc1cc(-c2nc3c(NCc4cccs4)ncnc3n2C[C@@H]2CCCO2)ccc1O 82190045 MJJMXBXPAAQALD-HNNXBMFYSA-N 437.525 4.060 0 1 IIAF CC[C@H]1Cn2c(c(NCCC(C)C)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207982 GUQJQKNUBOHCMJ-AWEZNQCLSA-N 425.360 4.027 0 1 IIAF Cc1cnc(Nc2ccccn2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 89469394 ZYGNBDCHLWLRQL-LJQANCHMSA-N 448.914 4.036 0 1 IIAF O=c1nc(N(Cc2ccccn2)c2cccnc2)oc2c(OCc3ccccn3)cccc12 95560516 LXQPCSRXKMVMIC-UHFFFAOYSA-N 437.459 4.290 0 1 IIAF CC(C)OC(=O)CSc1nc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2s1 103214142 IQVDHABWOWSVCU-UHFFFAOYSA-N 430.482 4.280 0 1 IIAF Cc1ccc(C)c(C2=C(OC(=O)Cc3cccc(Cl)c3)C3(CCC(=O)CC3)NC2=O)c1 103220718 NCAPGMWBHPMGIP-UHFFFAOYSA-N 437.923 4.466 0 1 IIAF Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(N)=O)=C[C@H]1C(C)(C)C 138364748 HPZROCACKHYTMF-PMACEKPBSA-N 432.973 4.220 0 1 IIAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(OC)cc1 195358298 DOFLREFDMJXDCA-JYFHCDHNSA-N 446.595 4.239 0 1 IIAF CCNC(=O)Nc1ccc(-c2cncc(N[C@H](CCOC)c3ccccc3)n2)cc1OC 201342151 UCQLWABKQQZCTK-LJQANCHMSA-N 435.528 4.483 0 1 IIAF O=[N+]([O-])c1ccc(N2CCC(NCC[C@H](O)c3ccc(F)cc3)CC2)c(C(F)(F)F)c1 211365601 ARJGEKJZVHJDFS-FQEVSTJZSA-N 441.425 4.435 0 1 IIAF CCN(c1nc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(C)C 221211299 ALVQRZBWIUXWPW-UHFFFAOYSA-N 446.433 4.078 0 1 IIAF COc1cc(N[C@H](C)CCCN[C@H](C)CCCN[C@H](C)CCCN)c2ncccc2c1 221588622 PSAFBEOKBZJKDD-NJDAHSKKSA-N 429.653 4.299 0 1 IIAF C[S@@](=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1=N[C@H]1CC[C@H](N)CC1 473215479 PACOJBMJWAGWQD-NYCQYLMKSA-N 447.963 4.241 0 1 IIAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586916466 MPDABMVCCJBTDI-JLTOFOAXSA-N 429.270 4.240 0 1 IIAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(F)c(C(=O)O)cc4[nH]3)cc2)c1C 586946584 ARKSBTIRCOMZIQ-UHFFFAOYSA-N 439.468 4.485 0 1 IIAF O=C(Nc1nc(Cc2nc3ccc(Br)c(O)c3[nH]2)cs1)c1cccc(O)c1 587020097 WLUGBXYMWFIDMD-UHFFFAOYSA-N 445.298 4.036 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@](F)(Cl)C(F)(F)F)[nH]c3c2)cc1 587089900 HZEVCALDHQPEDS-HNNXBMFYSA-N 437.802 4.296 0 1 IIAF CCOc1ccccc1[C@](N)(c1nc2c(C)c(Br)cnc2[nH]1)C(F)(F)F 587091523 FFVXBQUIKHRSBR-INIZCTEOSA-N 429.240 4.192 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(F)cc(F)c2[nH]1 587106995 FYWGFABRIJVMCX-CQSZACIVSA-N 431.386 4.386 0 1 IIAF O=C(CSCc1nc2cc(F)cc(C(=O)O)c2[nH]1)Nc1ccc(C(F)(F)F)cc1 587113929 OQTWCJNJGUYFTD-UHFFFAOYSA-N 427.379 4.291 0 1 IIAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(Sc3ccccc3)cc2[nH]1 587227402 LWIINDHWDLLLAG-UHFFFAOYSA-N 446.532 4.257 0 1 IIAF CCCCOc1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2cc1Br 587256739 QEENFWNLPLFBHF-CYBMUJFWSA-N 426.355 4.106 0 1 IIAF COc1ccc(OC)c([S@@](=O)c2ccccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587411300 ZELUKERJLUBIPY-UKPGIYTDSA-N 437.517 4.468 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc(OC)c(OC)c1OC)CC2=O 587485176 ZZJMEWXZHSGXOK-XMMPIXPASA-N 444.480 4.096 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn(Cc2ccc(Cl)cc2)nn1 587549224 RJMCIOAGNINLHG-NFBKMPQASA-N 433.851 4.388 0 1 IIAF CN1C(=O)CS/C1=C/[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587620093 XBYVITPTNMJBCF-ZZFOFDOJSA-N 425.506 4.185 0 1 IIAF COc1cc(Br)cnc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587686830 SYQWJDWMZHPLNY-GLEZIHRCSA-N 430.115 4.378 0 1 IIAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cccc(F)c21 587740983 ZUUZWWYKHSIQBP-WIUDPPPLSA-N 449.295 4.314 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CNC(=O)c1cccc(F)c1 587864789 LHVBIABYIGRZRC-UHFFFAOYSA-N 435.377 4.177 0 1 IIAF O=P(O)(O)c1ccccc1OCc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 653857528 PUCDRVMXOYRVTO-UHFFFAOYSA-N 425.299 4.275 0 1 IIAF O=C(O)CCCCCC[C@]1(c2cccc(F)c2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962915083 AIWRMBMQNNBZCQ-CVDCTZTESA-N 435.442 4.372 0 1 IIAF CCc1ccc([C@@]2(c3ccc(N)cc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)o1 962982988 XXABJCCLYWZHSF-HTAPYJJXSA-N 432.854 4.247 0 1 IIAF CCOC(=O)C1=C(C(F)F)OC(C(F)F)=C[C@@]12c1c(F)cccc1C[C@@H]1CCCN12 963114613 WAMNOINRTDWRAN-LAJNKCICSA-N 429.385 4.303 0 1 IIAF COc1cc2c(cc1OC)[C@]1(CCC[C@H]3[C@@H]1C3(F)F)N(C(=O)c1ccccc1N)CC2 963149346 UQMDKEVDHLVQQJ-YROCYRMSSA-N 428.479 4.245 0 1 IIAF Cc1cc(C(=O)N[C@@H]2COc3ccccc3C2)n(Cc2csc(N3CCCCC3)n2)c1 1857557788 KIUXWLXZIQAWBR-IBGZPJMESA-N 436.581 4.025 0 1 IIAF CC(=O)C[C@@H]1OC(=O)C2=C1[C@@H](C=COC(=O)C=C(C)C)[C@@]1(C)CC[C@H](C(C)(C)O)[C@H]2C1 2356486297 MVUDXFSQXGOIMY-NPJHTLEZSA-N 430.541 4.034 0 1 IIAF CCOC(=O)C1(C[C@H]2CCCCO2)CCN(Cc2c[nH]nc2-c2cccc(F)c2)CC1 11935343 UAZPMEHFUZMKTQ-OAQYLSRUSA-N 429.536 4.320 0 3 IIAF COc1ccc(CNC(=O)C[C@H]2C(=O)N(c3ccccc3)C[C@@H]2Cc2ccccc2)cc1 15937263 LLACZZKTXANOME-WIOPSUGQSA-N 428.532 4.223 0 3 IIAF COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1 36384326 CPFGMTKAAXTVOE-OXJNMPFZSA-N 430.426 4.177 0 3 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nnc(Cl)cc1C(=O)O 13832809 SIUNNVSGMWECCO-UHFFFAOYSA-N 449.902 4.092 0 1 IIAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@H]23)cc1OCCN(C)C 26570443 WKGDJVQGCMFBLM-VXKWHMMOSA-N 439.600 4.487 0 1 IIAF Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C\I)N3C)cc1 36177185 JYVUVBBGJVSAKX-ZBHGBHFLSA-N 425.310 4.053 0 1 IIAF CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCOCC2)cc1Cl 43072682 FVKMPWOIKCBTKD-UHFFFAOYSA-N 436.401 4.252 0 1 IIAF CCOC(=O)/C=C1\CC[C@H]2[C@@H]3CCc4cc5c(cc4[C@H]3CC[C@]12C)C=NS(=O)(=O)O5 72283410 AKOUAESWGPPNMB-LEPGTICASA-N 429.538 4.088 0 1 IIAF O=C(N[C@H](COCc1ccccc1)C(=O)N1CCCCC1)c1csc(-c2ccccc2)n1 82074378 QJGQOJVSOGEZHF-OAQYLSRUSA-N 449.576 4.138 0 1 IIAF COc1cccc(OC)c1CNc1ncc(C(=O)N2CCCCC2)c(-c2ccccc2)n1 82133288 IDCGMCJIGIDZSM-UHFFFAOYSA-N 432.524 4.399 0 1 IIAF O=C(c1cnn2c1N(C(=O)Nc1cccc(F)c1)[C@@H](c1ccccc1)C2)N1CCCCC1 82153941 UOPTVCSGBRWBEE-OAQYLSRUSA-N 433.487 4.442 0 1 IIAF Cc1cc(C)c(-c2[nH]c(CC#N)nc2C)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1 141937565 ZZTNPTFVSMBHDO-UHFFFAOYSA-N 427.483 4.261 0 1 IIAF CC1(N(C[C@@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)CCC1 148580366 GHSXXUNSOBAOCY-QFIPXVFZSA-N 436.524 4.028 0 1 IIAF O=C(O)C1(COc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)cn3)cc2)CCOCC1 204760755 IUQQVMYUKPNIHF-UHFFFAOYSA-N 447.413 4.418 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC2CCC(F)(F)CC2)cc1F 216244436 RQJYQECMAVLMJI-UHFFFAOYSA-N 431.476 4.129 0 1 IIAF Cc1sc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc2c1-c1ccn[nH]1 223680859 DSDAWXITBCCRNP-SFHVURJKSA-N 441.564 4.434 0 1 IIAF Cc1cc(N2C(=O)c3c(c(C4CC4)nn3C)[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 261178405 VLVRBRZAFGCGJV-HXUWFJFHSA-N 432.915 4.360 0 1 IIAF Cc1cc(Cl)cc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c12 586942467 VXSSEMCISLWGLJ-UHFFFAOYSA-N 428.945 4.222 0 1 IIAF COC(=O)c1cccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c12 586954238 FJDITWSCECDEGI-UHFFFAOYSA-N 449.532 4.071 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(C(=O)O)cc3[nH]2)c1 587049274 FZQUHNHXPLSPJQ-CMDGGOBGSA-N 426.860 4.305 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)o1 587567541 DHXPDBCBFSYQRU-CRAIPNDOSA-N 434.185 4.293 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(I)c[nH]1 587570266 NYVCCRUZEVXRBW-MAUKXSAKSA-N 433.201 4.028 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Br)ncc2O)N1 587678002 BYIYCSOQIDKHTE-VPTHRUTESA-N 430.115 4.249 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(N3CCN(C)CC3)c2)N1 587722240 XOTPVPJLYNXYGJ-ZSEKCTLFSA-N 436.344 4.103 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](/C(I)=C/N(C)C)N1 587737193 DBPUBXMWTGGAOV-GLBZOJELSA-N 439.110 4.002 0 1 IIAF CC(=O)Oc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC(C)=O 587807444 CMJGHTZNBGOCEL-SBKAZYGRSA-N 436.277 4.062 0 1 IIAF Cc1cc(C)c2c(c1)[C@]1(C=C(C(=O)O)O2)N[C@H](C)Cc2ccc(F)c(Br)c21 587837255 FBQGMZRLPOCMKC-GTJPDFRWSA-N 432.289 4.344 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2S(=O)(=O)c2ccccc2)N1 587840690 MLXNIGLCABBAEN-XCLFUZPHSA-N 449.345 4.250 0 1 IIAF COc1ccc2c(c1OC)[C@@H](c1cc3c(O)ncc(Br)c3o1)N(C)[C@@H](C)C2 962627951 NSIFXIFWWWLBIO-DYZYQPBXSA-N 433.302 4.279 0 1 IIAF CC(C)c1nn(C)c2c1[C@@H](c1ccc(C(F)(F)F)cc1I)NCC2 962918323 IENPAKIGYRWNBB-MRXNPFEDSA-N 449.258 4.402 0 1 IIAF CN(C)C(=O)c1ccc([C@@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962950202 DXDSDUHHKBUDND-JOCHJYFZSA-N 432.486 4.322 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2Cl)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963024764 LTIAKSZEMGYDMK-WHEQGISXSA-N 433.335 4.244 0 1 IIAF COCCN(CCOC)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772599390 WGLFECNXAMSHNB-UHFFFAOYSA-N 449.429 4.176 0 1 IIAF CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccccc1 1772605739 ZMFNSXJIWLJITC-UHFFFAOYSA-N 428.510 4.005 0 1 IIAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2)C4)c1 1772622536 GXNIQSVXDPSTEZ-IBGZPJMESA-N 431.561 4.162 0 1 IIAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CC[C@H]3C(=O)O)nc2)c1 1772628152 KZZYKMMOVQBAFE-INIZCTEOSA-N 429.402 4.273 0 1 IIAF Cc1ncncc1-c1cc(Cl)cc2c1nc(N1CC3(CNC3)C1)n2Cc1ccc(F)cc1 1857638817 AYHMANSGNZEDBM-UHFFFAOYSA-N 448.933 4.052 0 1 IIAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@H](C)[C@H]2[C@@H]1O 2356321140 QYGMSQVFVWORLE-FRTZNVBOSA-N 432.649 4.133 0 1 IIAF CCCCn1nnnc1[C@H](c1cc2ccccc2o1)N(CCN(C)C)Cc1ccccc1 95567818 IOQGVWLPVHVYNQ-DEOSSOPVSA-N 432.572 4.373 0 3 IIAF c1ccc(-c2ccc3c(c2)CN(c2nnnn2-c2ccccc2)CCN3Cc2c[nH]cn2)cc1 13803092 VMTGHKFPKOAPCF-UHFFFAOYSA-N 448.534 4.079 0 1 IIAF CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c(O)c1 13831908 NAXATXQGKODINZ-LFIBNONCSA-N 440.521 4.450 0 1 IIAF CSc1ccc(CCNC(=O)CSCc2cc(C(=O)C(F)(F)F)n(C)c2)cc1 20413777 ZTXROXLSINUYCM-UHFFFAOYSA-N 430.517 4.084 0 1 IIAF CN1c2ccccc2C(c2ccccc2F)=NC[C@@H]1CNC(=O)Cc1c[nH]c2ccccc12 27520910 BAYFEFXAUQUWCZ-IBGZPJMESA-N 440.522 4.322 0 1 IIAF COc1cccc(N2CCN(c3nc(-c4cc(C(=N)N)sc4SC)cs3)CC2)c1 28000350 LMKDTRPDSPTOLK-UHFFFAOYSA-N 445.639 4.213 0 1 IIAF CN(C)Cc1ccn2c(-c3ccnc(NC(=O)C4CCC4)n3)c(-c3ccc(F)cc3)nc2c1 28963737 JHXOUIIUJWQJAO-UHFFFAOYSA-N 444.514 4.398 0 1 IIAF Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ncco1 36338754 QOTDDGQHTFDHDZ-UHFFFAOYSA-N 448.426 4.320 0 1 IIAF CC(C)=CC(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 38560227 BOMPXBBNKNYVGU-GOTSBHOMSA-N 428.481 4.472 0 1 IIAF biogenic C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@@H](C[C@H](O)c2ccccc2)S1(=O)=O 58511356 SUODWKMMJQIJQB-ONGXBYRLSA-N 431.945 4.065 0 1 IIAF CCCCNc1nc(N2CCN(c3ccc(F)cc3)CC2)nc2cc(OC)c(OC)cc12 82129013 MZCLUTJNTBHKSE-UHFFFAOYSA-N 439.535 4.325 0 1 IIAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NCc3ccc(C)cc3)ncnc21 82179136 YFWUVAWHYQKOIF-UHFFFAOYSA-N 434.931 4.203 0 1 IIAF C[C@H](c1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1)C(F)(F)F 220735317 CONURMHQMUEEDI-LLVKDONJSA-N 429.537 4.361 0 1 IIAF C[C@H]1[C@H]2[C@@H](O[C@@]13CC[C@@H](C)CN3)[C@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255208767 FBBNBCYJERUAGT-HCTXZQOASA-N 431.661 4.338 0 1 IIAF Cc1ccc(-c2nnc(SCc3nc4cc(Br)c(C)nc4[nH]3)n2C)cc1 586965087 JNZSCDLLQYDSTA-UHFFFAOYSA-N 429.347 4.425 0 1 IIAF Cc1cc(Br)c2[nH]c([C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)nc2c1 587037661 MHEINJFOTCFMCL-JTQLQIEISA-N 432.347 4.381 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(F)cc(Br)c3)[nH]c2c1 587161564 WMBBWXPFCGLSSJ-UHFFFAOYSA-N 426.311 4.210 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CCS(=O)(=O)c3ccc(F)cc32)[C@H]1c1ccc(F)cc1 587333638 KWAMCYHABRYBKH-GMAHTHKFSA-N 442.439 4.102 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCN(C(=O)OCc1ccccc1)C2 587584597 YZNXNGVOGZBLNY-BWKNWUBXSA-N 431.444 4.135 0 1 IIAF COCCOCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587597280 QNLHZGFRUHBXBE-RCZVLFRGSA-N 436.460 4.137 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(Cc3ccc(F)cc3)nn2)N1 587734570 OBNZTSRATOFUJM-YUNKPMOVSA-N 433.300 4.165 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3C[C@H](O)[C@@H](C2)N3Cc2ccccc2)N1 587766609 GOEJBIILTVKKEE-MNGYQYHKSA-N 445.376 4.116 0 1 IIAF CCOC(=O)[C@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802529 MNDGGWOEXZPWFJ-QKVFXAPYSA-N 431.305 4.410 0 1 IIAF Cc1c(Br)c(C(F)F)nn1CC(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873889 LIHUIKSYTIULPT-UHFFFAOYSA-N 427.180 4.340 0 1 IIAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)c3cccc(F)c3CCN2[C@H]2CCSC2)cn1 962694777 FCXONUNWDMWGJF-YWZLYKJASA-N 441.494 4.171 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cccc(Br)c1 963153473 VZCXRAIUQBADDB-KBPBESRZSA-N 439.331 4.241 0 1 IIAF Cc1c(O)ccc2c1[C@](CCCCCCC(=O)O)(c1ccc(F)cc1F)N[C@H](C(=O)O)C2 963522728 GOHFGPLRAIXXCC-CYFREDJKSA-N 447.478 4.247 0 1 IIAF CCCCc1nc2c(=N)[nH]c3cc(C(=O)OC)ccc3c2n1CCc1ccc(C(=O)O)cc1 1857630188 CKOWRBZBKHPIGU-UHFFFAOYSA-N 446.507 4.067 0 1 IIAF COc1ccccc1N1CCN(C(=O)c2onc(-c3ccc(Cl)cc3)c2[C@@H](C)O)CC1 2356482661 QXEBUWQQCNFAIN-OAHLLOKOSA-N 441.915 4.019 0 1 IIAF CC1=C[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@@H]1C 2356720097 PYGFBTSCVYWQCJ-XWSHXAOXSA-N 449.591 4.131 0 1 IIAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1 776819 HRJZLJORNFFWII-MOPGFXCFSA-N 440.471 4.198 0 1 IIAF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)c1 4052837 FJDJTRZOKDVOGF-GMAHTHKFSA-N 436.533 4.216 0 1 IIAF CC[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)NCc1ccc(OC)c(OC)c1 5415431 WCCRRCRRUOOQPL-ICSRJNTNSA-N 442.531 4.038 0 1 IIAF biogenic COc1cc([C@H]2CC[C@H](OCCCn3c(C)nc4cnccc43)O2)cc(OC)c1OC 11687531 VMYSWDNNDBESMT-DENIHFKCSA-N 427.501 4.050 0 1 IIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3ncc[nH]3)n2)CC1 13782352 MFVMDLRHMCIQDH-UHFFFAOYSA-N 444.366 4.421 0 1 IIAF COc1cc([C@H]2Oc3c(OC)cc(/C=C/c4cc(O)cc(O)c4)cc3[C@@H]2CO)ccc1O 15262344 IAVPPBSOVIMKKR-MORZTVNESA-N 436.460 4.201 0 1 IIAF CCCc1c2c(cc(C(=O)OC)c1C(=O)OC)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2 27524580 GMGNYKWJYLOBTR-WVQWTBLQSA-N 430.541 4.396 0 1 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SC[C@@H](C)O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 27989979 GJDCLEKEHAGYTF-HSFPJMGLSA-N 440.646 4.461 0 1 IIAF O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SC[C@@H](O)CO 28362889 YUVZCMYPWWPUEK-NSHDSACASA-N 445.846 4.018 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCc1ccccn1 28525663 HUEZAYQWEHAOOR-URNZLVBDSA-N 428.536 4.010 0 1 IIAF CCCNC(=O)c1cc2c(CN3CCc4cc(OC)c(OC)cc4C3)ccc(OC)c2o1 28878045 WLTYJVBUSNBYAD-UHFFFAOYSA-N 438.524 4.157 0 1 IIAF CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C)c2)CC1 29042649 BCXCWJVLSDITQU-UHFFFAOYSA-N 429.568 4.029 0 1 IIAF CCCOC(=O)c1ccc(CO[C@H](COCc2ccc(OC)cc2)Cn2ccnc2)cc1 29341737 ZSCWBXSSDLNENA-DEOSSOPVSA-N 438.524 4.261 0 1 IIAF O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccco1)c1csc(Nc2ccccc2)n1 36009721 OZOUKSPZTQPKDX-HXUWFJFHSA-N 446.532 4.137 0 1 IIAF CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(F)cn2)cc1 40898410 CKWAISANFFAOFQ-UHFFFAOYSA-N 439.878 4.266 0 1 IIAF O=C1COc2ccccc2N1CCN1CCC(NCc2ccc(-c3cccs3)cc2)CC1 45201258 KUXGCEJWYRKIJB-UHFFFAOYSA-N 447.604 4.395 0 1 IIAF COc1ccc(Nc2nccc(N3CC[C@@H](NC(=O)c4cc5ccccc5s4)C3)n2)cc1 45322747 DFARIVHHXTYGCU-GOSISDBHSA-N 445.548 4.452 0 1 IIAF CCCCn1c2ccccc2c2cc(C(=O)N[C@@H](CCSC)C(=O)OCC)ncc21 49089011 SBZXXRKLKBCSED-SFHVURJKSA-N 427.570 4.404 0 1 IIAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OCC(C)(C)N(C)C)cc3)co2)cc1 82069877 TUNAUGPLVWQCAO-UHFFFAOYSA-N 435.524 4.077 0 1 IIAF CCCC[C@H](CC)CNc1nc(N[C@@H]2CCCCNC2=O)c2cc(OC)c(OC)cc2n1 82130689 JOBWZNWQDAMCQC-FUHWJXTLSA-N 443.592 4.356 0 1 IIAF C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1n[nH]c2c3cc(F)ccc3nc-2n1 101523611 BOLQQNYEKNNMDI-LLVKDONJSA-N 425.464 4.196 0 1 IIAF O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2cccc(F)c2)C1 141956185 FTVYLRAZYAEKOB-UHFFFAOYSA-N 437.298 4.036 0 1 IIAF C#Cc1cccc(CNc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1 167658051 KXOHERHRNGCFAS-UHFFFAOYSA-N 448.523 4.067 0 1 IIAF COc1ccc([C@@H]2[C@@H](C(C)=O)[C@H]3[C@@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc1OC 169334532 OFUNQNSRNQBAJR-JFYQVNSESA-N 433.504 4.419 0 1 IIAF C/C=C(/C)C(=O)O[C@H](C[C@@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@@]1(C)C(=O)CC[C@H]2O[C@]21C 238759061 BIFKZMRQMUVZIN-BIMABZOASA-N 444.524 4.315 0 1 IIAF CCOC(=O)c1cc2cc(N3CCN(C(=O)NCc4ccc(Cl)cc4)CC3)ccc2o1 299823560 QTXVTLMLSFDJFK-UHFFFAOYSA-N 441.915 4.295 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc(OCCc3ccccc3)c(NC(C)=O)c2)cc1 473136251 ZYVRIJHFIQGCPC-UHFFFAOYSA-N 440.521 4.076 0 1 IIAF COc1cccc(-c2cc(F)cc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c2)c1 587160099 GRMCTKFDNPKWGJ-UHFFFAOYSA-N 425.485 4.295 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)c2c(C)cc(Br)cc21 587456988 CXDNYOKRCSIJBN-OAQYLSRUSA-N 430.298 4.253 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCCCC3)nc3ccccn3c1=O)CC2=O 587485189 QAARTGCGGDQRCK-HXUWFJFHSA-N 433.508 4.049 0 1 IIAF O=C(O)CC[C@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555642 HICBYGNYQLMXQN-NFBKMPQASA-N 426.371 4.392 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587568741 DCQWFSNVUPEMOW-OZXSUGGESA-N 447.487 4.342 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(c2ccccc2Br)N1 587678194 NLOJPNFGSJZJBM-XLFHBGCDSA-N 443.110 4.213 0 1 IIAF CC(=O)Nc1ccc([C@@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587744180 QYJDTOMOELAUGX-XUSGNXJCSA-N 449.320 4.189 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587807541 LTIUCYGOSCJEJF-RCDICMHDSA-N 448.332 4.115 0 1 IIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(C[C@H](c3ccccc3)Oc3cc(O)ccc32)N1 963216746 CFKUGYIHENXKBR-RELGLDOUSA-N 438.483 4.307 0 1 IIAF O=C(c1n[nH]c2c1CN(CC(F)(F)F)CC2)N1CCC(c2cccc(F)c2Cl)CC1 1772592639 MDVPYPGYICUVIX-UHFFFAOYSA-N 444.860 4.142 0 1 IIAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](CCc3ccccc3)C2)cc1 1857548130 LMIRKFSVGBRYDN-DEOSSOPVSA-N 428.532 4.181 0 1 IIAF COc1cccc(C(=O)Nc2ccc(-c3cc(=O)c4c(O)c(OC)c(OC)cc4o3)cc2)c1 1857579342 AHBTVRAVLZTRNL-UHFFFAOYSA-N 447.443 4.444 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@H]1CC[C@@H](C)CO 2356636565 MDURQBXEJWFCKW-ODGHNUJJSA-N 434.661 4.399 0 1 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccc(C(F)(F)F)cc2)=N[C@H]1c1ccc(F)cc1 199433019 KHBBSJZZMWKIKM-IBGZPJMESA-N 435.421 4.424 0 3 IIAF COCCN=c1scc(-c2cc(OC)ccc2OC)n1N/C=C1\C=Nc2ccccc21 263592217 WNJMJIZJKMXZAU-RTSYCIASSA-N 436.537 4.081 0 3 IIAF COc1ccc(CN2C(=O)c3ccccc3[C@H]2C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c(OC)c1 13573846 BGSDUYZDQCDMJD-KGSVPTONSA-N 436.552 4.342 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1 26165438 JHHZKKVMHFMOCZ-UGKGYDQZSA-N 440.565 4.042 0 1 IIAF CCCOC(=O)c1ccc(CO[C@@H](COCc2ccc(OC)cc2)Cn2ccnc2)cc1 29341734 ZSCWBXSSDLNENA-XMMPIXPASA-N 438.524 4.261 0 1 IIAF CCOC(=O)CN[P@@](=O)(OCC)[C@@H](NC(=O)OCc1ccccc1)c1ccc(C)cc1 38562438 NQJKMGCYSMVIFG-UKPGIYTDSA-N 448.456 4.302 0 1 IIAF biogenic COc1ccc([C@@H]2CN(C)[C@]3(C(=O)N(C)c4ccccc43)[C@]23Cc2ccccc2C3=O)cc1 40393107 SKYUCNNNSPNNAA-MLKSZZLFSA-N 438.527 4.022 0 1 IIAF COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F 64415759 YXQHFQSWIAZVFJ-FQEVSTJZSA-N 426.410 4.153 0 1 IIAF CCn1c(=O)n([C@H]2CCCN(c3ncc(-c4cc5ccccc5o4)cn3)C2)c2ncccc21 71329541 YMEYKMCREDIQJP-IBGZPJMESA-N 440.507 4.263 0 1 IIAF O=C(NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1)c1ccccc1 72101226 ZDVGIQGQRISNQW-JOCHJYFZSA-N 440.469 4.479 0 1 IIAF CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@H](C)C4)n3)cc2)C1=O 72124820 XHRZTKHTZZBJIU-FQEVSTJZSA-N 434.584 4.401 0 1 IIAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)OCCC3CCCCC3)cs2)c1 82083879 LGISOZPXRMRIBH-OAHLLOKOSA-N 446.569 4.459 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)c1 95874424 BDBWBOOYTAQCOQ-UPRLRBBYSA-N 427.592 4.482 0 1 IIAF COc1cc(S(=O)(=O)c2cccc(Cl)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@@H]3N1C 96175361 UVRQUFZUTAJRPH-KDOFPFPSSA-N 430.957 4.365 0 1 IIAF COc1ccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4Cc3cc(OC)cc(OC)c3)cc2)cc1 100101635 ITRPRXWCKHLNOD-UQWUFBTJSA-N 430.548 4.319 0 1 IIAF CCOc1ccc(-n2c(SCC(=O)N3CCCC3)nc3c4ccccc4nc-3c2O)cc1 100705532 LGOZUCWPKWMCCJ-UHFFFAOYSA-N 448.548 4.344 0 1 IIAF CO[C@]12C=C[C@@]34C[C@@]1(C)C(c1ccccc1)=N[C@H]2[C@@]31CCN(C)[C@@H]4Cc2ccc(O)cc21 100860460 DIWFHEYPDQRWTR-QKOMKIMYSA-N 426.560 4.113 0 1 IIAF Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@H](C2)N(CC2CC2)CC[C@]314 102193683 NYZTYOCWQZDJNH-AFFMQQIVSA-N 443.587 4.469 0 1 IIAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cccc(F)c2)c1 114345488 JPXOUJDDCUAQFV-CQSZACIVSA-N 429.455 4.293 0 1 IIAF CC(=O)Nc1ccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN)cc4)c3n2)cc1 118228663 TXFUCGOTAVICDK-UHFFFAOYSA-N 449.518 4.149 0 1 IIAF COc1ccc(-c2cc3ncccc3c(O[C@H](CC(C)C)[C@H]3CNC(=O)C3)n2)cc1OC 141942229 JCFCAGMVCDBUGQ-VGOFRKELSA-N 435.524 4.244 0 1 IIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4c(Cl)ncnc4[nH]3)nc2n1 587115673 WBTTWJYQPOVSJA-UHFFFAOYSA-N 427.843 4.472 0 1 IIAF CCN(CC)C(=O)c1ccc(Br)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587414532 WEBHSSXVLBVPDT-DYESRHJHSA-N 444.325 4.428 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(-c4ccc5c(c4)OCO5)nc4sccn14)[C@@H](C2)C3=O 587454357 WHAVLMIGXGWUOP-RCDICMHDSA-N 432.457 4.289 0 1 IIAF C[C@@H](Cn1cc(Cl)cn1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655569 NJAOZJFUEUWADS-LBPRGKRZSA-N 428.826 4.168 0 1 IIAF COc1ncc(Br)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587684221 OXTMGDDJSOISRI-VXJOIVPMSA-N 430.115 4.378 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(OC(F)(F)F)cccc12 587719270 KXTJDKCBEMNYEZ-WNWIJWBNSA-N 445.210 4.217 0 1 IIAF COC(=O)c1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n2c(C=O)cccc12 587768645 LNJOUMXSZHODDX-PRWKNARSSA-N 445.288 4.064 0 1 IIAF CCOc1ccccc1OCc1nc2c(Br)cnc(Br)c2[nH]1 587780686 YBZLBURWCHVQHS-UHFFFAOYSA-N 427.096 4.461 0 1 IIAF COCCCNc1nc(C)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587853083 OSHHTTLJLHJSMQ-WLRWDXFRSA-N 442.398 4.599 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccc(C)c(C)c2)NCCc2cc3cccc(OC)c3nc21 963053079 GBPRGVINAPAUAJ-AREMUKBSSA-N 432.520 4.037 0 1 IIAF COc1ccc2c(c1OC)[C@@H](c1nc(Cl)ccc1F)N(C(=O)c1ccccc1N)CC2 963149261 TZVNBWQMROWXBO-NRFANRHFSA-N 441.890 4.261 0 1 IIAF CCc1cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc2n(C2CCCC2)c1=O 1772598149 BVHYNYAQKJXHNB-UHFFFAOYSA-N 433.556 4.174 0 1 IIAF Cc1ccccc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccccc2Cl)cc1 1857545205 QZJLIVYCVDKGKH-UHFFFAOYSA-N 428.941 4.057 0 1 IIAF O=C(NCC(F)(F)F)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12 1857601561 NNKBSINZHUNJNB-UHFFFAOYSA-N 447.432 4.165 0 1 IIAF CC(C)CC(=O)OCC1=C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2 2356430497 MCWMHXJEXJBWNW-XUVLPKQNSA-N 436.589 4.492 0 1 IIAF C[C@@H](O)c1c(-c2ccc(Cl)cc2)noc1C(=O)N1CCN(c2ccc(F)cc2)CC1 2356657680 QAAQPZRKBVJPSA-CQSZACIVSA-N 429.879 4.150 0 1 IIAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 2356789643 DOBFGLPUSGATHN-ASHDZSEASA-N 447.575 4.195 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(C=C(Br)Br)cc2)C[C@@H]2CC[C@H]1N2 13559570 AEYFRZGFXCIRPL-NHIYQJMISA-N 429.152 4.172 0 1 IIAF CC1(C)C=Cc2c(ccc(-c3coc4cc5c(c(O)c4c3=O)C[C@@H](C(C)(C)O)O5)c2O)O1 59728868 SSGWBHWZUDKMNN-IBGZPJMESA-N 436.460 4.130 0 1 IIAF biogenic Cc1oc(-c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccco2)nc1-c1ccccc1 82165798 LJLKRXNWLFECCU-KRWDZBQOSA-N 429.480 4.069 0 1 IIAF CC(=O)N1CCN(c2ncc(-c3nc4ccccc4s3)c(-c3ccccc3F)n2)CC1 82175632 HXPBWMHKXSOOEK-UHFFFAOYSA-N 433.512 4.228 0 1 IIAF Cc1ccc(CNc2ncnc3c2nc(-c2ccccc2)n3CCCN2CCCC2=O)cc1 82179079 WLXAMLQXLNTSJN-UHFFFAOYSA-N 440.551 4.426 0 1 IIAF O[C@H](CNc1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 84835285 DGLPPUKSBDCLOH-RUZDIDTESA-N 437.534 4.145 0 1 IIAF CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2c(O)cccc2C1 95574129 ZJEOOWHLNQLCFZ-RUZDIDTESA-N 446.639 4.261 0 1 IIAF CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@H]1CCc2c(O)cccc2C1 95574130 ZJEOOWHLNQLCFZ-VWLOTQADSA-N 446.639 4.261 0 1 IIAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ccccc5F)C4)cc23)ccn1 147780614 IENYRPIWYCLETB-OAQYLSRUSA-N 443.526 4.467 0 1 IIAF CC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1 148814311 VQDAIDJRXUVFEV-UHFFFAOYSA-N 436.577 4.441 0 1 IIAF CC(C)(C)OC(=O)n1cc(-c2cccc(NC(=O)c3cc4cc(O)ccc4[nH]3)c2)nc1N 169341718 VABRYGBMOVRTIP-UHFFFAOYSA-N 433.468 4.355 0 1 IIAF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc(CO)[nH]c1Cl 219041964 ISDYBNZOEHNQIU-UHFFFAOYSA-N 434.927 4.422 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1CC1(F)F 261099410 GACXEIRXCURUID-YVWKXTFCSA-N 434.527 4.315 0 1 IIAF COc1cc2nc([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2cc1C 586939181 YOVFNUIXLDTDKK-INIZCTEOSA-N 433.599 4.269 0 1 IIAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(Cc3csc4nccn34)[nH]c2c1 587039245 BWHYKUFXESDRDE-UHFFFAOYSA-N 443.941 4.317 0 1 IIAF COC(=O)c1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2c1 587231086 MGFCVGPRMKKIGK-UHFFFAOYSA-N 430.464 4.239 0 1 IIAF CCOc1ccc([C@@H]2Oc3ccccc3[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1 587456452 VMVZRRMBTNWXKT-RAHIQWLESA-N 442.467 4.440 0 1 IIAF COC(=O)c1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n2c(C=O)cccc12 587768642 LNJOUMXSZHODDX-BIBXISHDSA-N 445.288 4.064 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587776283 WNXKSYUQHCYMFN-GFCCVEGCSA-N 425.342 4.349 0 1 IIAF CCOC(=O)c1ccc(OCC(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1 587862650 UDWSYRCYQMQXLR-UHFFFAOYSA-N 448.397 4.473 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(-c2cn(C)nc2C)on1 587865583 BVZJXNDZNXASNB-UHFFFAOYSA-N 445.401 4.353 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](C2=Cc3cc(Cl)cc(Br)c3OC2)N1 962909363 WXKQRJLVWIMOGR-DOTOQJQBSA-N 438.680 4.358 0 1 IIAF C[C@]1(c2ccc3[nH]ccc(=O)c3c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962962815 VFWQMOSJUJMOPU-JOCHJYFZSA-N 428.454 4.462 0 1 IIAF CC(C)C[C@]1(c2c[nH]c(C(=O)O)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963175195 BEQDRYLKXOSGAK-VQIMIIECSA-N 444.837 4.274 0 1 IIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2ccc(Br)cc2F)(C2CC2)N1 963227045 MBJFAYRSDSNVBR-IRLDBZIGSA-N 441.300 4.389 0 1 IIAF C[C@H]1[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206042585 XKEJLZRPHGVNAO-IBTIQNRDSA-N 426.582 4.078 0 3 IIAF CC1(C)C=Cc2c(c(C[C@H]3OC3(C)C)c3occ(-c4ccc(O)cc4O)c(=O)c3c2O)O1 13374417 VRTMVABVMRIEKT-GOSISDBHSA-N 436.460 4.481 0 1 IIAF biogenic CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)OCC3=O)c1 13646423 OGPXTGFJHPRGJU-UHFFFAOYSA-N 440.540 4.441 0 1 IIAF C[C@@H]1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 13759398 PAUMQFJGPJRGAD-SFHVURJKSA-N 444.670 4.433 0 1 IIAF O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2cccc(C(F)(F)F)n2)C1 14973994 GWMMUQRQTPSSAP-LLVKDONJSA-N 429.240 4.263 0 1 IIAF C/C=C(/C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)/C(C)=C/C 33832787 RVGGCRQPGKFZDS-ZSFNJYPKSA-N 426.465 4.393 0 1 IIAF COc1ccc2c(c1)OCCN(c1ccc(NC(=O)c3cccc(C)c3)cc1C(=O)O)C2 35451150 ANMLMXCWYNSGSC-UHFFFAOYSA-N 432.476 4.353 0 1 IIAF CC(C)NC(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 36356362 ICLLQCUGTFOMAZ-IPEZAISWSA-N 448.654 4.202 0 1 IIAF biogenic Oc1ccc(SC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 84671930 KVMSRFBGOZHIAR-VWLOTQADSA-N 449.616 4.493 0 1 IIAF CCCCOC(=O)CNC(=O)[C@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 103199583 YXDCKNLSSCDATR-ZDUSSCGKSA-N 441.311 4.408 0 1 IIAF CC(C)C[C@@H](CNC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)CC(=O)O 146677875 LIPLTYRTHVKYLT-MRXNPFEDSA-N 447.491 4.471 0 1 IIAF COc1cc(N[C@H](C)CCCN[C@@H](C)CCCN[C@@H](C)CCCN)c2ncccc2c1 169321352 PSAFBEOKBZJKDD-PCCBWWKXSA-N 429.653 4.299 0 1 IIAF C[C@]1(c2cc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)N=C(N)OC[C@@H]1F 169702945 PUZPTNAELKFHSA-SUMWQHHRSA-N 448.779 4.043 0 1 IIAF CN(Cc1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1)S(=O)(=O)c1cccnc1 586928773 KKYDZWOYOZJTHM-UHFFFAOYSA-N 435.534 4.055 0 1 IIAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(C)c(Br)cc2[nH]1 586965504 ZQPRGGKISFOCMT-UHFFFAOYSA-N 446.378 4.091 0 1 IIAF COc1cc(Br)cc(C=O)c1OCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586979886 FOIWGIPWQZDPRR-UHFFFAOYSA-N 441.184 4.047 0 1 IIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccnc(Cl)c2[nH]1 587140039 AARKMJKEZGTEGW-CQSZACIVSA-N 431.320 4.470 0 1 IIAF Cc1ccnc2[nH]c([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc12 587203484 QUSZHGQJYGPWGU-FQEVSTJZSA-N 444.491 4.367 0 1 IIAF COC(=O)COc1ccccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347660 MAMSPIFHAIVGCS-ILBGXUMGSA-N 436.435 4.357 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1sc(N2CCOCC2)nc1Cl 587612619 MFGZRJXVCIMLPZ-CRAIPNDOSA-N 444.896 4.042 0 1 IIAF Clc1ccc2c(c1)OC=C(I)[C@@]21NCCc2nc3ccccn3c21 962984612 FBWKQOGHAYGMRZ-SFHVURJKSA-N 449.679 4.046 0 1 IIAF CCCCOC(=O)[C@@H]1CCC[C@@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963188111 LSLKAQSOVRVRPR-JOKNJTHLSA-N 433.854 4.296 0 1 IIAF Cn1cc([C@]2(C(F)(F)Cl)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc21 963227303 GVQDIXOGYLTLNV-DENIHFKCSA-N 441.865 4.401 0 1 IIAF CC(C)CNC(=O)Cn1ccc2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21 1857748746 LQNCBICZCOYWEQ-UHFFFAOYSA-N 447.608 4.424 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@@H]2[C@H]1O 2356308485 WTUINAJLGQLDHV-WAAKMLIFSA-N 442.644 4.042 0 1 IIAF COc1cccc(-c2cnc3c(NC=O)cc(-c4cc(OC)c(OC)c(OC)c4)cn23)c1 61929640 XJGNVVOGXAZJNB-UHFFFAOYSA-N 433.464 4.271 0 3 IIAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cccc2ccccc12 4043474 OUYVFGVLTQUBDX-UKILVPOCSA-N 431.536 4.150 0 1 IIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055071 BPDFCFXCLFQRAJ-YJLNNSPDSA-N 425.287 4.111 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NCCOc1ccccc1 4153646 AXVLQEDQVRXUAX-ZCYQVOJMSA-N 430.504 4.372 0 1 IIAF CCCCCC[C@@H]1Cc2cc(OC)c(OC)cc2[C@H](C(C(=O)OCC)C(=O)OCC)O1 8019455 CPAPFBUNJBHHMJ-VGOFRKELSA-N 436.545 4.399 0 1 IIAF CC(C)=CCc1c([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c(c1O)OC(C)(C)[C@H](O)C2 13303744 PKRYDKCBXWCSAM-PZJWPPBQSA-N 440.492 4.093 0 1 IIAF biogenic O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(Cl)cc2)ccc1=O 25421964 FGYODWUAAYSKMS-MJGOQNOKSA-N 434.923 4.193 0 1 IIAF biogenic O=C(O)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCCc1c[nH]c2ccccc12 27189407 CCEDGPLTQRLYHE-CVQXOBEKSA-N 436.511 4.435 0 1 IIAF O=C(Nc1nc2ccc(F)cc2s1)N1CCN(c2nnc(Cl)c3ccccc23)CC1 28395389 NHOUMWYONIDUMD-UHFFFAOYSA-N 442.907 4.386 0 1 IIAF O=C(O)CCCCCCc1cnccc1CCCNS(=O)(=O)c1ccc(Cl)cc1 29393108 UHRUKVZHDOYFTJ-UHFFFAOYSA-N 438.977 4.224 0 1 IIAF COc1cccc2c1S(=O)(=O)N=C2c1nc(Cc2ccc(F)cc2)c2ccccc2c1O 40862694 AZJHOKVDXNYIMQ-UHFFFAOYSA-N 448.475 4.219 0 1 IIAF CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2ccc(O)cc2C1 43120028 SSHCPHXGSFGAOS-XMMPIXPASA-N 432.612 4.265 0 1 IIAF CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc(F)cc2)[nH]1 45495000 YYZOAJKFLKRZAZ-NRFANRHFSA-N 428.552 4.254 0 1 IIAF Cc1cn([C@H]2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O 95576855 GICHQYPJZXPCMX-IBGZPJMESA-N 425.916 4.128 0 1 IIAF CC(C)NC(=O)N1[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]1[C@H]2c1ccc(Br)cc1 100088328 GACIVHTYYJCKLV-AERCQKQUSA-N 446.364 4.358 0 1 IIAF COc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1OCCC1CC1 169709375 FBKDIMIXOCGTIS-HTAPYJJXSA-N 439.556 4.124 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1OC 586975257 KRTODXZGNJZPIZ-OAHLLOKOSA-N 446.223 4.289 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cccc(C(=O)O)c3[nH]2)c1 587049046 NUCSBXXAPCIIRB-UHFFFAOYSA-N 428.876 4.224 0 1 IIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4c(S)nc(S)nc4[nH]3)cc2F)c1 587143915 NEQVNTGHOMROPB-UHFFFAOYSA-N 428.470 4.110 0 1 IIAF Cc1ccc2c(ccc3nc([C@H](N)Cc4ccc(I)cc4)[nH]c32)n1 587185542 LBQFMDPVFGKMJN-OAHLLOKOSA-N 428.277 4.267 0 1 IIAF COc1cc(-c2nc3cc(Br)cc(F)c3[nH]2)ccc1OCC(=O)NC(C)C 587219597 DJOMETULCKUFBS-UHFFFAOYSA-N 436.281 4.044 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCOCC3)c(Cl)c1)CC2=O 587459800 DOYOTVHHQPXOLU-QHCPKHFHSA-N 445.943 4.416 0 1 IIAF CCOC(=O)C1CCN(c2ncccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587514765 OTDKBMFKKZAODZ-HSZRJFAPSA-N 434.536 4.446 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(C)(C)N2C(=O)c3ccccc3C2=O)N1 587759204 FFOIXCNCMKRDEA-ADLMAVQZSA-N 431.305 4.238 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1n[nH]cc1Br 587854718 FLAYRPVYFVCYNU-UHFFFAOYSA-N 430.089 4.430 0 1 IIAF CN1CCN(c2ccc(-n3c(O)ccc3OCc3ccccc3)cc2Br)CC1 587936652 LZGSTEYNSZFKCP-UHFFFAOYSA-N 442.357 4.276 0 1 IIAF O=C(Nc1nnc(NC2CCCC2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1 653808026 DAZHDAKADXDBEG-KDYLLFBJSA-N 430.530 4.167 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc(C34CC5CC(CC(C5)C3)C4)n[nH]2)N1 962969541 FUTNKFGFLOMARC-MWYVGSAZSA-N 447.913 4.497 0 1 IIAF Cc1cc2c(cc1O)[C@@](c1ccccc1)(c1ccccc1Br)N[C@H](C(=O)O)C2 963511521 UBKURBCJELLMSW-NZQKXSOJSA-N 438.321 4.354 0 1 IIAF CC(C)CC=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356788892 CQBAYOLDCHPOLB-WXQXUTJLSA-N 434.661 4.301 0 1 IIAF CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)NC(=O)N1CCCCCC(=O)O 8021578 NCNDUZOPVGJMHG-QHCPKHFHSA-N 436.508 4.415 0 3 IIAF O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2ccccc2)=NN1c1ccccc1 13813466 PCPBSSDIZBQVRK-FYYLOGMGSA-N 429.451 4.181 0 3 IIAF CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 756328 BJPAZIYKXVMNLY-FDDCHVKYSA-N 437.584 4.017 0 1 IIAF CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13456080 FJBDYSRTNGPUEY-DDVDASKDSA-N 438.499 4.402 0 1 IIAF COc1ccc2c(c1)c(CCN(C)Cc1ccccc1)cn2S(=O)(=O)c1ccc(N)cc1 13553363 BWHRVFMYBFRUSS-UHFFFAOYSA-N 449.576 4.144 0 1 IIAF NC(=O)c1cc2cc(N3CCN(CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1 13582491 GGTNSGOMXSGNLN-UHFFFAOYSA-N 434.515 4.297 0 1 IIAF COc1c(C(=O)NCCN2CCc3ccccc3C2)cc(Br)c2ccccc12 13588498 LQOYFQQIZFEVDY-UHFFFAOYSA-N 439.353 4.399 0 1 IIAF O=C1CCCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1 13817425 YEVKDYPUKCQOFQ-UHFFFAOYSA-N 446.551 4.302 0 1 IIAF Cc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2c(C)noc2C)cc1 20215952 KQXJKAPYALWWSJ-UHFFFAOYSA-N 427.526 4.051 0 1 IIAF C[C@@H]1CN(CCCn2c3ccccc3c3ccc(C(=O)CCCN(C)C)cc32)C[C@@H](C)N1 45168316 RUPOZJBDSZREHC-NHCUHLMSSA-N 434.628 4.391 0 1 IIAF CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(OC)cc3)c3ccc(OC)cc23)C1 72176720 NWDWLNYZDDXJFF-UHFFFAOYSA-N 446.956 4.181 0 1 IIAF CCC[C@@H](Oc1cnn(-c2ccc(OC)cc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 82158026 SQCZTJQIJYOJOI-JOCHJYFZSA-N 437.496 4.006 0 1 IIAF COc1ccc(-c2csc(NCCCC(=O)NCCOc3ccccc3)n2)cc1OC 82195752 HKXKQCABFJNGQD-UHFFFAOYSA-N 441.553 4.215 0 1 IIAF CC1CCN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccccc2F)CC1 82217184 SQMHMVWHOYJGKB-UHFFFAOYSA-N 448.498 4.496 0 1 IIAF CC[C@@H]1COC(=O)N1c1cc(C(=O)N[C@@H](C)c2cnccn2)cc(-c2ccc(C)cn2)c1 113542584 WCOLFQGIJSKNOR-QFBILLFUSA-N 431.496 4.073 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc5cc[nH]c45)c3)ncnc12 114349325 HUVNBIDXKQDLJF-UHFFFAOYSA-N 436.475 4.074 0 1 IIAF O=C(O)c1nc2ccccc2n([C@H]2C[C@@H]3CC[C@H](C2)N3C23CC4CC(CC(C4)C2)C3)c1=O 143790748 PYJURBZJZDHCNO-POHWUQAQSA-N 433.552 4.231 0 1 IIAF Cc1n[nH]c(C)c1CCNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 148178560 FZAGKLHFXMIKMS-UHFFFAOYSA-N 428.496 4.325 0 1 IIAF CC[C@H](C)n1cc(C(=O)NCc2nnc(C)o2)c(=O)c(-c2cccc(C(F)F)c2)c1C 149813148 BCVSSHQBEJFMHP-LBPRGKRZSA-N 430.455 4.354 0 1 IIAF Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)c3cc(C)oc3c2)cn1 169329197 XABGQMMZVDSFFZ-UHFFFAOYSA-N 437.477 4.288 0 1 IIAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@@H](C)CNCC3)ncc1Cl 169345227 AKBLFCHEFXTDBF-AWEZNQCLSA-N 436.947 4.226 0 1 IIAF COC(=O)C[C@@]12CCCN3CC[C@@]4(c5ccccc5N(C(=O)c5ccccc5)[C@H]4CC1)[C@@H]32 208242642 KBYSLFAJKDGRQX-IXDWGBGWSA-N 430.548 4.165 0 1 IIAF NC1=C[C@@](CF)(c2cc(N=c3[nH]ccc4cc(Cl)cnc34)cc(F)c2F)[C@@H]2C[C@@H]2O1 473213441 DCYNKTBUADQJCB-QTPGKHNVSA-N 432.833 4.153 0 1 IIAF O=S(=O)(CCc1nc2cc(Cl)cc(Br)c2[nH]1)c1ccc2c(c1)CCC2 586920634 OJZTWBVSOWBVAN-UHFFFAOYSA-N 439.762 4.484 0 1 IIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c(Cl)ccnc3[nH]2)C[C@@H](C)O1 586967825 GRRMREGMEIJLRC-CHWSQXEVSA-N 440.960 4.460 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c1 587006487 OKXRDVQZSRCPJB-UHFFFAOYSA-N 447.358 4.276 0 1 IIAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2ccc(I)cc2[nH]1 587041055 UUFYKDBKQAXIHA-LBPRGKRZSA-N 431.299 4.150 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3CSCN3C(=O)C(C)(C)C)nc2c1 587043973 WNYMRZBQMHDJKC-ZDUSSCGKSA-N 440.363 4.122 0 1 IIAF Brc1ccnc2[nH]c(/C=C\c3cccc(I)c3)nc12 587183911 LBRFEPMQEVIZIN-PLNGDYQASA-N 426.055 4.495 0 1 IIAF CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc(C(F)(F)F)c21 587558560 XBANXYPPSJIWEG-JTSKRJEESA-N 441.361 4.245 0 1 IIAF COC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1c(Cl)ccc(F)c1Cl 587650238 QEKYXCRMEGIMDP-UHFFFAOYSA-N 444.267 4.035 0 1 IIAF CCN1C(=O)[C@H]([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)C(=O)c2ccccc21 587766595 GLICZROMUQATRJ-NHYRQHMGSA-N 445.332 4.203 0 1 IIAF CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@]1(C)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962576495 XHHZDCLRCXYCJS-LIAVLPADSA-N 447.959 4.460 0 1 IIAF CNC(=O)COc1c(C)cc([C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1C 962713614 SDZILEANUOTOTP-JPYJTQIMSA-N 428.573 4.020 0 1 IIAF COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5ccccn5)CC4)ccc3n2)cc1OC 1857563482 AEZCAQFXRSIHOW-UHFFFAOYSA-N 440.503 4.343 0 1 IIAF C=CC(=O)N[C@H]1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1 1857753725 IZIKXPZHFAJJMS-KRWDZBQOSA-N 425.492 4.090 0 1 IIAF CC[C@H](O)[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(C)=O)C=C[C@H]1C 2356386309 CUCKCWGKCPXBEA-IMQYRCMQSA-N 436.589 4.113 0 1 IIAF COc1cc(C[C@@H](C)OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)cc2c1OCO2 2356665935 GWZDZIFPYFLHJK-XCLFUZPHSA-N 426.387 4.002 0 1 IIAF CN(Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12)C[C@H]1Cc2ccccc2O1 20907756 AGDLWWNRAZSBRT-JOCHJYFZSA-N 440.547 4.042 0 3 IIAF COc1cccc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)c1OC 767430 DKUPDZWSXHNBAQ-OFNKIYASSA-N 436.533 4.216 0 1 IIAF COc1cc([C@H]2c3c(cc4c(c3OC)OCO4)C[C@H]3CSC[C@H]23)cc(OC)c1OC 3810575 NHSQKCJQCUKTEQ-YZVOILCLSA-N 430.522 4.117 0 1 IIAF N=C(N)c1cccc(Cn2c(C(=O)NCCc3cccc(Cl)c3)cc3c(O)cccc32)c1 3831915 DLPDPMIATLUAQK-UHFFFAOYSA-N 446.938 4.305 0 1 IIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCc1ccccc1N 4037896 ZXFFEPNMMNRYQG-GGAORHGYSA-N 435.911 4.339 0 1 IIAF CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O 13456077 JUXSZAJWYBJDNS-NHCUHLMSSA-N 440.515 4.321 0 1 IIAF CCOC(=O)C[C@](C)(O)C[C@H](O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 13730516 RCXLOTKQLBBQSE-YADARESESA-N 440.565 4.291 0 1 IIAF Fc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3cccc(Cl)c3)C4)CC2)cc1 21640379 ZNSUFRQYUOLTTD-UHFFFAOYSA-N 437.950 4.154 0 1 IIAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC/C=C/I)[C@@H](c1ccc(Cl)cc1)C2 26839003 FKTFVZQHVASJNO-UNSMHXHVSA-N 445.728 4.398 0 1 IIAF CC(=O)N[C@@H](c1ccccc1)[C@H]1CCN(C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 40394349 MKJHYFAQGOCSLS-OZXSUGGESA-N 433.596 4.107 0 1 IIAF CC1=CC(=O)O/C1=C\C=C(/C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@@H]2[C@@H](O)C[C@@]1(C)O 40953126 ZZIIUCYVTHXMHB-HXHNTWCGSA-N 432.557 4.129 0 1 IIAF COc1ccc(-c2ccc3nnc(-c4ccc(OCCCN(C)C)cc4)n3c2)cc1OC 82082776 DHYCQVJGYPCYCD-UHFFFAOYSA-N 432.524 4.411 0 1 IIAF CCCCNc1nc(N2CCN(c3ccccc3F)CC2)nc2cc(OC)c(OC)cc12 82129971 XZFBDJOFDRLDNI-UHFFFAOYSA-N 439.535 4.325 0 1 IIAF O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CCN(C3CCNCC3)C2)c2ccccc21 82151542 RNBXCZIGHFUUSQ-VWLOTQADSA-N 434.971 4.177 0 1 IIAF CCC(CC)c1nc2c(NCc3cccc(F)c3)ncnc2n1CCCN1CCCC1=O 82184699 DFRUEXMKAZDABN-UHFFFAOYSA-N 438.551 4.494 0 1 IIAF CN1C(=O)CO[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 95605333 OUTBUVLNDIYGFF-SJORKVTESA-N 425.120 4.483 0 1 IIAF O=c1[nH]cnc2c(CCNCC3CCCCC3)c3[nH]c(NCCc4ccccc4)nc3cc12 98207798 WJSLFMAXPWEECW-UHFFFAOYSA-N 444.583 4.166 0 1 IIAF in-vitro Cc1ccc2nc(NC(=O)CSc3nc4c5ccccc5nc-4c(O)n3C)sc2c1 100705085 LXDMUNAGQRHPSW-UHFFFAOYSA-N 435.534 4.428 0 1 IIAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(F)(F)F)c2)n(-c2ccc(F)cc2)n1 169707141 GUAPFGYCRRRUET-PXAZEXFGSA-N 446.404 4.018 0 1 IIAF COC(=O)c1ccc2[nH]c([C@@H]3C(=O)N(C)c4c(Br)cccc43)c(N=O)c2c1 169729493 XMEYZZHYTYIPQK-CQSZACIVSA-N 428.242 4.223 0 1 IIAF CCCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN(C)C)c2)cc1 199942879 SDTSVFNDBKQQQK-UHFFFAOYSA-N 426.586 4.210 0 1 IIAF CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([C@H]2C[C@H]2N)cc1 205165082 WHQIXYSISIAXMR-SDHSZQHLSA-N 443.547 4.002 0 1 IIAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3ccccc3)[nH]c12 205652658 ZBCIOOHSRMCRMK-UHFFFAOYSA-N 437.507 4.340 0 1 IIAF COc1ccc(CN2CCC(CCN3C(=O)c4cc5c(cc4C34CC4)OCO5)CC2)cc1 206562897 JLRKPYZFJJSSJI-UHFFFAOYSA-N 434.536 4.171 0 1 IIAF Cc1c(-c2nc3c(Cl)ncc(I)c3[nH]2)oc2c1[C@@H](O)CCC2 586905504 RDLDQRIFTLOZQT-QMMMGPOBSA-N 429.645 4.154 0 1 IIAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(F)c(F)c(Br)cc3[nH]2)cc1 586939691 RICXHBJLEWBHMX-SECBINFHSA-N 444.301 4.347 0 1 IIAF COc1cc(OC)c2[nH]c([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586962156 UZEOZCCWWJSHRS-BEVDRBHNSA-N 441.553 4.275 0 1 IIAF Cc1cc(Br)cc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c12 587023512 FFCRABSVJDBOAU-UHFFFAOYSA-N 443.330 4.119 0 1 IIAF Cc1cc(-c2nc3ncc(Br)c(C)c3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587123110 BOQTURVRORFIBZ-UHFFFAOYSA-N 449.252 4.266 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)c(F)cc3[nH]2)CCC(O)CC1 587237783 XBHSXHXPWHFANR-UHFFFAOYSA-N 428.302 4.119 0 1 IIAF C[C@@]1(c2ccc(CS(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587358406 DARPGCSFPJXSNO-UPVQGACJSA-N 440.492 4.350 0 1 IIAF CCOC(=O)c1c(N)sc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587614825 VAVZTSNKHFCKQD-UZUQRXQVSA-N 439.489 4.398 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc(Br)ccc12 587678009 BHRYIPSBUJUADU-QPFGOUBPSA-N 440.110 4.081 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@@H]2F)N1 587739081 SZMNMOHGOGWCIU-WQBCIRTESA-N 431.321 4.297 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587746200 YVUFCGPXVXDUKP-BBATYDOGSA-N 436.325 4.376 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587747158 PJCJEGXXTVISRK-HOGDKLEQSA-N 425.298 4.046 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OCC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587802601 SMGDBZMYXNSXKL-YEJXKQKISA-N 436.321 4.328 0 1 IIAF c1coc(-c2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)c1 653830117 LJNCGNYOJWZZBS-UHFFFAOYSA-N 439.479 4.255 0 1 IIAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)N4CCCCCC4)CC3)c2)c1 1772593579 SXVKQKWXRCFXOE-UHFFFAOYSA-N 434.584 4.257 0 1 IIAF CCCC[C@H]1C(=O)N(CCC(C)C)C[C@@H]2N(C(=O)OC(C)C)CC3(CCCCC3)C(=O)N12 1772620135 DTIQRNXXIFCTQW-LEWJYISDSA-N 449.636 4.399 0 1 IIAF Cc1cc(-c2nc3cnc(C4=CCCCO4)cc3n2[C@@H](C)c2ccccn2)cn(C)c1=O 1772624498 NBMZAOBOMQXMAV-KRWDZBQOSA-N 427.508 4.261 0 1 IIAF O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1)N1CCC(F)(F)C1 1857555305 XKYVTHPAACYCPO-UHFFFAOYSA-N 438.413 4.470 0 1 IIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CN4CCOCC4)C=C3C)o2)cc1 2356833599 KHWSXDSSRUVRKC-QNWVGRARSA-N 425.573 4.475 0 1 IIAF Cc1ccccc1OCc1nc2ccccc2c(=O)n1N/C=C1\C=NN=C1c1ccccc1 13119347 RPWZUBMEMFLDOK-CAPFRKAQSA-N 435.487 4.200 0 3 IIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)cc1OC 4053559 MFPUVOGQVDJCCX-UKILVPOCSA-N 430.504 4.155 0 1 IIAF COc1ccc([C@@H]2SC[C@@H](C(=O)NC(C)C)N2C(=O)Nc2ccc(C)c(C)c2)cc1 6797042 WQZSCJSQWJXTTN-UNMCSNQZSA-N 427.570 4.485 0 1 IIAF O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CCN(c2ccc(F)cc2)CC1 13823504 ZRCNTFMWQUJZCU-UHFFFAOYSA-N 439.556 4.090 0 1 IIAF N[C@@H](CC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1)Cc1cc(F)ccc1F 14948996 LRGMUQFAJNIPGS-QGZVFWFLSA-N 431.483 4.072 0 1 IIAF O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4Cl)cn3)CC2)c2ccccc21 40953436 QCEGGJGAGBFVRH-UHFFFAOYSA-N 434.883 4.491 0 1 IIAF CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C)cc4)CC3)n2)c1C 72108796 XMSAEMGLTAFMTQ-UHFFFAOYSA-N 446.555 4.376 0 1 IIAF CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(Nc1ncnc3ccsc13)=NC2 96172393 GFCKBRUDYNHIIH-BEFAXECRSA-N 444.564 4.172 0 1 IIAF COc1cncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCOCC4)c(C)c3)n2)n1 96174458 PSJBOAXOFQUTFP-UHFFFAOYSA-N 443.507 4.335 0 1 IIAF COc1cc(S(=O)(=O)n2cc(C)c3ccccc32)cc2c3c(n(C)c12)C[C@H]1CC[C@@H]3N1 96175364 XRRLICWNHUIUIT-BEFAXECRSA-N 435.549 4.036 0 1 IIAF O=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3cccc4ccccc34)c2)c2c1CCCC2 167724442 HPIATLPLPMAHIW-UHFFFAOYSA-N 445.544 4.194 0 1 IIAF CCOC(=O)[C@H]1c2ncn(-c3ccccc3)c2CCN1C(=O)c1cccc(Cl)c1Cl 218359202 WSQUUPXORCPRSA-HXUWFJFHSA-N 444.318 4.482 0 1 IIAF CCN1CCN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C1=O 261147270 OCJGRZFPKKEZSY-GSXCWMCISA-N 428.483 4.282 0 1 IIAF CCOC(=O)C[C@@H]1Nc2ccccc2[C@@]12CCc1c([nH]c3ccccc13)[C@H]2C(=O)OCC 299814428 GUADCCGSSHGVIH-KJOQGJGQSA-N 432.520 4.446 0 1 IIAF Brc1cnc(Nc2ccc(C3CCNCC3)cc2)nc1NC[C@@H]1CCCO1 299852709 WPHNZBKYYJDOAW-KRWDZBQOSA-N 432.366 4.041 0 1 IIAF O=C(CN1CCCCC1)N1CCN(C2(c3ccc(F)cc3)C3CC4CC(C3)CC2C4)CC1 299864680 RURMTZNLGKTWMW-UHFFFAOYSA-N 439.619 4.107 0 1 IIAF CCOC(=O)c1ccc2nc([C@@H]3CSCN3C(=O)c3ccc(OCC)cc3)[nH]c2c1 587041500 WCIFIULDDPUZNV-IBGZPJMESA-N 425.510 4.026 0 1 IIAF COc1ccc(Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1S(N)(=O)=O 587102993 ULKJQKGQEILICV-UHFFFAOYSA-N 444.512 4.001 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2cc(Br)cnc2[nH]1)c1ccc(F)cc1 587172099 ZPLNXWNUWUHGBG-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C=C(N4CCOCC4)Oc4c1ccc1ccccc41)[C@@H](C2)C3=O 587442220 HWLIKWSVQCCPMR-IDISGSTGSA-N 441.483 4.057 0 1 IIAF O=C(O)c1cc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587590967 TZBOSBPRZUJCHL-SQJMNOBHSA-N 427.412 4.324 0 1 IIAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccccc1Cl 587621994 SWAGJXITAFUVAG-UHFFFAOYSA-N 432.661 4.478 0 1 IIAF COC(=O)c1ccc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)cc1 587622597 DHRAXNURQGFUFG-UHFFFAOYSA-N 427.258 4.154 0 1 IIAF CCOC(=O)Cn1c(C)cc2c1CCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587758631 RANBMUOPOHDEIY-WHEQGISXSA-N 449.364 4.375 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCc3nn(-c4ccccc4)nc32)N1 587758850 JPBCQUHMQOCCQK-LRTDBIEQSA-N 427.321 4.283 0 1 IIAF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587926939 MGJUVIIUIGKKKP-CYBMUJFWSA-N 428.432 4.416 0 1 IIAF Cc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=N[C@@H]3N[C@H](SCCC(C)C)NC(=O)[C@H]32)o1 618016306 BUXQUGUFWSBRKG-DYQZNNLLSA-N 431.602 4.483 0 1 IIAF O=C(N[C@@H](CO)c1cccc(Cl)c1)c1ccc2[nH]nc(-c3ccc(O)c(F)c3)c2c1 653849876 HJWORTJKQYPPQB-IBGZPJMESA-N 425.847 4.191 0 1 IIAF O=C(Nc1cnccn1)N1CCC(c2nc(C3=NO[C@H](c4ccccc4)C3)cs2)CC1 653851905 BDEAKSNPGPJPSD-IBGZPJMESA-N 434.525 4.210 0 1 IIAF CC(=O)CC[C@@H]1C(=O)CC(C)(C)C[C@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962705389 NIULFHGQDDAQPH-FNXXIHLHSA-N 443.437 4.013 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(N3CCCC3)nc2F)N1 963183220 OHCJJPCVQFCDFW-CXAGYDPISA-N 443.828 4.181 0 1 IIAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccc(NC(=O)c2ccccc2)cc1 1857761634 NIKSZZDAKLOMGG-HSZRJFAPSA-N 441.487 4.267 0 1 IIAF CCOC(=O)[C@]1(O)C(=O)c2c(cc(C)c(Br)c2O)[C@@H]2[C@@H](C(C)C)CC[C@]21C 2356400924 NPRIGBNLHQGNEN-ZUCPUQIHSA-N 439.346 4.110 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206273 TVHZONBQYFRHNB-OPURJYLOSA-N 438.330 4.291 0 1 IIAF Cc1cc(=O)n([C@@H](C)C(=O)NCc2ccccc2Cl)c2c1c(C)nn2-c1ccccc1 8604975 SQGFUBOIEUHCFT-KRWDZBQOSA-N 434.927 4.335 0 1 IIAF O=Cc1ccc(OC[C@H]2COc3cc(Br)c(Br)cc3O2)cc1 28714390 OSJIZRIHEAJTJU-LBPRGKRZSA-N 428.076 4.243 0 1 IIAF CN1C[C@H](O)C[C@H]1CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 29125616 ZNBNJCAWDLATQW-XZOQPEGZSA-N 434.559 4.127 0 1 IIAF CCc1oc(SCc2cc(N3CCOCC3)cc(NCc3cccc(C)n3)n2)nc1C 45245735 XAUFBOQQWCVTCF-UHFFFAOYSA-N 439.585 4.385 0 1 IIAF O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)c(F)c21 64528347 MYHILGOTSGIDBG-UHFFFAOYSA-N 433.527 4.204 0 1 IIAF COCCCNc1ncc(-c2nc(C)c(C)s2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82166630 QGOOEIDAOBMZKF-UHFFFAOYSA-N 444.557 4.358 0 1 IIAF C[C@@H]1c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)CN 84687940 ATIDIHSQWJUBFD-GFCCVEGCSA-N 431.874 4.087 0 1 IIAF O=C1Cc2c(cccc2N2CCN(CC[C@H]3CCc4[nH]c5ccc(F)cc5c4C3)CC2)N1 84725296 JKXXYZQCPDWCDR-QGZVFWFLSA-N 432.543 4.119 0 1 IIAF C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2ccccc2)C1=O 96273481 SEGUAFCHXASOBA-CRICUBBOSA-N 432.451 4.486 0 1 IIAF Cc1cc([C@](C)(O)c2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 100618838 SXPJOIPRMAEQFI-OJTSAMLISA-N 428.536 4.171 0 1 IIAF CC(C)OC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCF 100761462 NVIWNKDTUFBAPU-BRSBDYLESA-N 445.316 4.149 0 1 IIAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2cc(F)ccc2F)CC1 118199025 STPIQBLJAJXJGI-UHFFFAOYSA-N 427.417 4.474 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCC(=O)OC(C)(C)C)cc3)oc2c1 139367754 LTHCKKAQKKPUJK-OAHLLOKOSA-N 449.507 4.466 0 1 IIAF CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C3=O)C=CC(C)(C)O2 238784880 IDUZXXVWQZBMFV-XUZZJYLKSA-N 438.476 4.174 0 1 IIAF C[C@H](CO)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 257621612 XJZGNVBLVFOSKJ-UGOTYBRRSA-N 436.677 4.383 0 1 IIAF endogenous,in-man Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc5c(cc4[nH]3)OCCO5)cc2)c1C 586946730 FAAYZYGAFDKASE-UHFFFAOYSA-N 435.505 4.419 0 1 IIAF Cc1nc2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2cc1Br 586969906 PZOCKVFANULIBE-UHFFFAOYSA-N 446.286 4.100 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1 587017960 UKLZXIKVZDYKBQ-UHFFFAOYSA-N 447.973 4.480 0 1 IIAF O=C1C[C@H](c2nc3cc(Br)c(F)c(F)c3[nH]2)CN1Cc1ccc(F)cc1F 587148657 JNXAPTPNYZPEFF-VIFPVBQESA-N 442.210 4.398 0 1 IIAF Cc1cncc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c12 587172823 NNDGKNMEDXWHAC-HNNXBMFYSA-N 446.530 4.040 0 1 IIAF COc1cc2c3c(c1)O[C@@](C(=O)N(C)c1ccccc1)(c1c[nH]c4ccccc14)[C@@H](C2)C3=O 587438398 OCUKFDAEFWKENS-CCLHPLFOSA-N 438.483 4.482 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587582459 LIBHBPMPHYASLD-OHEPNIRZSA-N 425.481 4.370 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccccn2)N1 587707809 XFOCDAXEOBIADV-DYZYQPBXSA-N 431.227 4.283 0 1 IIAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587774508 OEYQPIYFFYHPMF-RCDICMHDSA-N 449.364 4.053 0 1 IIAF COc1cc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)ccc1OC(F)F 587868548 OCJVVZPOINYHPB-UHFFFAOYSA-N 443.328 4.271 0 1 IIAF N[C@@H]1C[C@H]1c1ccc(NC(=O)c2cc3ccccc3n2CC(=O)NCc2ccccc2)cc1 653758329 HRBNXEOQKKAVFW-XZOQPEGZSA-N 438.531 4.025 0 1 IIAF COc1ccc2ncc([C@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2c1 963143001 LXEZRWPIJLMLRT-MSOLQXFVSA-N 441.509 4.036 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NC1CCCC1)CC3 1772571076 YJMYXTIWIVTBFT-IBGZPJMESA-N 430.577 4.444 0 1 IIAF O=C(N[C@H]1CC[C@@H](c2ccccc2)CC1)C1=C(O)C(=O)N(CCC(F)(F)C(F)(F)F)C1 1772599629 UVBDTAFEQRSACL-GASCZTMLSA-N 446.416 4.071 0 1 IIAF COc1ccc(/C=C/C(=O)O[C@@H]2Cc3c(ccc4ccc(=O)oc34)OC2(C)C)cc1OC 1857751005 WBMBYYALJVIKKC-VWMRQFFHSA-N 436.460 4.149 0 1 IIAF CC(=O)CN1Cc2c(cc(O)c3c2O[C@@](C)(CCC=C(C)CCC=C(C)C)[C@H](O)C3)C1=O 2356571175 KOQCPFFTYUHOQO-BVAGGSTKSA-N 441.568 4.464 0 1 IIAF COc1ccc(C2=Nc3ccccc3N(C(=O)c3cccnc3)[C@H]2C(=O)NC(C)(C)C)cc1 199239399 UHQQOQFWRAQRSD-HSZRJFAPSA-N 442.519 4.155 0 3 IIAF NCCCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1 3639579 JMQRZHPKOKWTDW-UHFFFAOYSA-N 446.426 4.297 0 1 IIAF COc1ccc(C(=O)Nc2ccccc2NC(=O)NC2CCN(c3ccncc3)CC2)cc1 26188991 HCXVSBKPPFGNDA-UHFFFAOYSA-N 445.523 4.133 0 1 IIAF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O 33820654 IALMJJYXOVCTDM-IBDBHOSCSA-N 430.629 4.452 0 1 IIAF COc1ccc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2C[C@@H]2CCCO2)cc1 82181434 XGCBSBROHBZYKK-FQEVSTJZSA-N 433.487 4.432 0 1 IIAF COc1ccc([C@H](CC(=O)N2C[C@H](C)C[C@@H](C)C2)c2c(O)cc(OC)cc2OC)cc1 95595864 GOUYMHDDFNCEJM-LZJOCLMNSA-N 427.541 4.445 0 1 IIAF CC(C)(C)c1ccc(N2CCN(CCn3cnc4c5ccccc5nc-4c3O)CC2)cc1 100858574 ZJDZLOMQPUVIDD-UHFFFAOYSA-N 429.568 4.361 0 1 IIAF Cc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(F)cc3F)n2)cc1 143362161 WGUZEGBSEWJESN-UHFFFAOYSA-N 430.418 4.421 0 1 IIAF C[C@@H](c1ccc(-c2ccc(C(=O)N(C)C)nc2)cc1)N1CCC2(CCC(=O)CC2)OC1=O 146247451 ZJSYFCPQABWZGZ-KRWDZBQOSA-N 435.524 4.236 0 1 IIAF CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1OC)C2 147800991 FLZZSJCXDGREJO-UHFFFAOYSA-N 435.476 4.433 0 1 IIAF Cc1ccc([C@H]2[C@@H](C(=O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccco2)o1 169687344 PIBNBNPRXDEIOI-ROUUACIJSA-N 442.265 4.095 0 1 IIAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(OC(C)C)cc2)c1 169707295 WMVOXTHYZKIURM-FQEVSTJZSA-N 446.551 4.354 0 1 IIAF COC1CCC2(CC1)Cc1ccc(-c3ccc(F)c(Cl)c3)cc1[C@@]21N=C(N)N(C)C1=O 201265548 ZDZZAOGPIAODTP-KGMOOGKZSA-N 441.934 4.260 0 1 IIAF N[C@H]1CC[C@H](Nc2c(C(=O)Nc3ccccc3)nc(Br)c3cccnc23)CC1 254134801 PFSLJRZIFAFGEJ-CTYIDZIISA-N 440.345 4.326 0 1 IIAF C[C@H]([C@H]1CCC(C)(C)O1)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H](O)[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 255201040 BUVHRWDQSRIJGY-XNZCEKOMSA-N 432.645 4.462 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586937523 QBYKPGGGKPOHPU-AWEZNQCLSA-N 447.479 4.494 0 1 IIAF COc1cc(/C=C\c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)ccc1Br 586977247 JXXJEUJUGUVITO-YWEYNIOJSA-N 427.346 4.256 0 1 IIAF Fc1ccc(-n2nnc(-c3nc4ccc(I)cc4[nH]3)c2C2CC2)cc1 587168849 OUTFQOWHCLRJKE-UHFFFAOYSA-N 445.239 4.432 0 1 IIAF CCS(=O)(=O)c1ccc2nc([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2c1 587190133 GSQWGPCBTLARFT-IBGZPJMESA-N 429.542 4.313 0 1 IIAF CCOC(=O)C[C@@]1(c2cc(F)cc(Br)c2)CC(=O)c2cc(C)cc(N)c2O1 587384693 IBTXIUDIJMTFIS-HXUWFJFHSA-N 436.277 4.293 0 1 IIAF COCOc1cccc([C@@]2(c3ccccc3OCOC)CC(=O)c3cc(C)cc(N)c3O2)c1 587398713 HETVPPSQWWUDFO-AREMUKBSSA-N 449.503 4.452 0 1 IIAF C[C@]1(c2c(F)cccc2N2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587559091 VWFVYWIKORRHRR-RCZVLFRGSA-N 435.451 4.245 0 1 IIAF CN(C)c1cccc(OCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1 587656808 PUALMOADLCOBPF-UHFFFAOYSA-N 435.430 4.127 0 1 IIAF C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658602 PUFUOYKKMHTFLF-CQSZACIVSA-N 432.407 4.039 0 1 IIAF COC(=O)c1cccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587745222 VYWRMFMIAXZAFY-GTJPDFRWSA-N 449.320 4.153 0 1 IIAF COc1ccc([C@]2(Cc3ccncn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587779333 QYYPYDHPVLOUDP-FPTDNZKUSA-N 442.332 4.407 0 1 IIAF CS(=O)(=O)c1ccc(C2=NN(c3ccc(C(=O)O)cc3)[C@H](c3ccc(F)cc3)C2)cc1 653760698 PQAATVVBUPKUAT-QFIPXVFZSA-N 438.480 4.283 0 1 IIAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962727983 BSHKYCCQJUHZHY-HKUYNNGSSA-N 446.425 4.088 0 1 IIAF Cc1ccc([C@@]2(c3c(F)c(F)c(F)c(F)c3F)NCCc3nc4ccccn4c32)nc1 962988795 YUJSQZHOFUCTEE-QFIPXVFZSA-N 430.380 4.171 0 1 IIAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3cccnc3)C=C2C)cc1 2356320321 WWPBKQQXCDAAEW-SONWIMMPSA-N 449.595 4.381 0 1 IIAF O=c1n(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2cccc3c2n1CCC3 587501 SEWRNPYYJIOWLZ-UHFFFAOYSA-N 432.543 4.324 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4055668 SEFJIZVPJGMXIP-FBPBVXOASA-N 442.943 4.250 0 1 IIAF COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H]3c3ccccc3OC)CCC(=O)N2)cc1 14991244 ZAZKNQZFMSWLJR-GJZUVCINSA-N 436.552 4.039 0 1 IIAF CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1cnc2ccccc2c1)C(N)=O 26277471 VRTGZHRDYAGPBI-QDSKXPNFSA-N 439.600 4.202 0 1 IIAF COc1ccc(-c2nc3c(c(=O)[nH]2)[C@@H]2CCN(C(=O)OCc4ccccc4)C[C@@H]2S3)cc1 28524618 ZGDNQJMTZNTERR-MOPGFXCFSA-N 449.532 4.046 0 1 IIAF CC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2cc[nH]c2c1)c1ccccc1 95588213 OWQJALCKJNGJBF-IZZNHLLZSA-N 441.575 4.395 0 1 IIAF O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1 114603454 BSCIANYCCSTXPP-UHFFFAOYSA-N 447.963 4.418 0 1 IIAF COc1ccccc1[C@H]1c2c(c(O)n(-c3ccc(C(=O)O)cc3)c2O)ON1c1ccccc1 169728045 MEHAKXLZPAGJCD-NRFANRHFSA-N 444.443 4.499 0 1 IIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(C)c3F)cc2[nH]1 225419284 OHDKCPVURSKVMK-DEOSSOPVSA-N 446.438 4.043 0 1 IIAF CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CC[C@@H](C(N)=O)CC3)c2n1 261180466 VYOMWAWIBCGOKB-BJHJDKERSA-N 447.465 4.024 0 1 IIAF COCC[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F 299826316 GTZMJRZFMBVKRE-HRAATJIYSA-N 447.898 4.274 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](C)CCc1ccccc1 299874344 BGASYLSQCXOFBW-NEYLWTPYSA-N 434.580 4.276 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299882445 PTQBPXNXFFXWON-YDWJEQILSA-N 442.943 4.250 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C4/OC(=O)c5ccccc54)[nH]c3c2)cc1 586906399 MAVRUYBQUXPXRK-FYJGNVAPSA-N 447.472 4.041 0 1 IIAF COc1cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1F 586959505 LGYUIFAFUVVAEN-KPOBHBOGSA-N 429.517 4.405 0 1 IIAF C[C@@H](c1nc2ccc(S(=O)(=O)O)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587128754 PJYDWWLLNSUZPV-YFKPBYRVSA-N 426.779 4.144 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(Br)c(F)cc3F)[nH]c2c1 587135903 HSGALZIMHBBATD-UHFFFAOYSA-N 444.301 4.349 0 1 IIAF COC(=O)C[C@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351094 MFJXPEKUIMDIBB-UKILVPOCSA-N 436.435 4.357 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCNc3nc(Br)ccc32)N1 587679583 GMVSCWCHHPILRP-HUTHGQBESA-N 441.142 4.339 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(NCc3ccccc3)nc2)N1 587752163 CGEXDZBMVWAHNK-RBZFPXEDSA-N 427.321 4.614 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCN2C(=O)c3ccccc3C2=O)N1 587757791 BMELYVRLCTUNKA-DMZKTXOQSA-N 445.332 4.414 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2cccnc2)(c2cccnc2)N1 587773090 HXPROTHKCQGXKH-FPTDNZKUSA-N 440.316 4.429 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587777190 ZPUJIZQYXVXWGC-PBUZTDMTSA-N 425.342 4.490 0 1 IIAF COc1ccc([C@@]2(Cc3ccncn3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587780018 XKVHBOBRCDVHRE-RCDICMHDSA-N 442.332 4.407 0 1 IIAF Cc1cc2cc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c3nnnn3c2cc1C 587792504 ILYWHOPNETXWFY-ODXCJYRJSA-N 440.320 4.420 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC3(CCNCC3)Oc3ccccc32)N1 587799557 XWADUNGNIWFLRD-JLCFBVMHSA-N 431.349 4.271 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(-c3ccccc3)cc2)(C(O)O)N1 587826056 JRWCVHTWCDQHNX-PSLXWICFSA-N 442.328 4.344 0 1 IIAF Cc1cccc(C(=O)Nc2cc(-c3ccc4c(c3)OCCO4)ccc2N2CCN(C)CC2)c1 653846603 VGEDBNVJXMJBRM-UHFFFAOYSA-N 443.547 4.437 0 1 IIAF CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962647139 UTYMGKDLYWWSCJ-RLSLOFABSA-N 441.572 4.314 0 1 IIAF COc1cccc2cc3c(nc12)[C@@]1(CCc2c(C(=O)O)cc(Br)cc21)NCC3 963056947 NRNBZTSTXIQJIM-QFIPXVFZSA-N 439.309 4.040 0 1 IIAF CC(C)(N)CNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772632819 LEOVXRWSHSGWIM-ACCUITESSA-N 426.524 4.339 0 1 IIAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OCC=Cc4ccccc4)[C@@]2(C)[C@H]1O)C(C)(C)O3 2356490983 BFDBVGLITSPRSU-IDDIBBJXSA-N 428.569 4.381 0 1 IIAF CO[C@@H]1C=CC=CC=CC[C@H](O)[C@@H](C)[C@H](O)C(C)=CCCc2cc(O)cc(c2)NC(=O)C1 2356700525 RRGRSZXGHYXFPP-BNWQNPBSSA-N 441.568 4.045 0 1 IIAF CCCC(=O)O[C@H]1[C@H]2[C@H]3[C@@H]4O[C@@H]2CC(C)=CC[C@@H](OC(C)=O)[C@@]4(C)OC[C@@H](C)[C@H]3C[C@H]1C 2356711585 GYTDPYQYARBTNQ-NEBUOCDCSA-N 448.600 4.451 0 1 IIAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@H]23)cc1OCC(=O)O 26572796 HTBYRUMURVKPFJ-OALUTQOASA-N 426.513 4.010 0 1 IIAF CCN1CC(=O)N2[C@@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@@H]2C1=O 66104757 PFUKSWGPHRDSII-NQIIRXRSSA-N 428.319 4.180 0 1 IIAF O=C1NCCCN1c1ccc(S(=O)(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1 72110406 RNBNZNOFAKHCAO-UHFFFAOYSA-N 435.716 4.334 0 1 IIAF O=c1c(CN(CCO)Cc2ccc(O)cc2)coc2cccc(OCC3CCCCC3)c12 95559166 GYKLAJKYSFJKJS-UHFFFAOYSA-N 437.536 4.452 0 1 IIAF C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)[C@H](C)CC 100829849 OQNKRWQPITVLBZ-AHZFASEDSA-N 428.481 4.472 0 1 IIAF endogenous,in-man COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CNCCCO1 114821736 ZPDJVHLHIVCBBN-AWEZNQCLSA-N 449.338 4.446 0 1 IIAF O=C1CC[C@@H](c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CCN1 139129301 WODVTQSQPXFTLX-MRXNPFEDSA-N 426.476 4.365 0 1 IIAF O=C(Nc1ncc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1)c1ccccn1 198913440 ABKYTSSASLYMLC-UHFFFAOYSA-N 428.322 4.071 0 1 IIAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Cl)n2)c(F)c1 224746351 NXYCOYKBHPNPGU-UHFFFAOYSA-N 434.924 4.262 0 1 IIAF O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@@H]3c3ccccc3)nccc2c1 225114735 KLZSFIREDHMGSZ-LJQANCHMSA-N 437.550 4.229 0 1 IIAF Cc1cccc(-c2cn(CC(=O)Nc3c(C(F)(F)F)n[nH]c3-c3ccccc3)nn2)c1 473247250 CIDWLBMTWVIZRW-UHFFFAOYSA-N 426.402 4.301 0 1 IIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(Cl)cc(F)c4[nH]3)cccc12 586941583 KLNMRZFMCJVLTL-UHFFFAOYSA-N 432.908 4.053 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(N)ncc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587056756 REZSGLNTXHUUQL-GOSISDBHSA-N 444.322 4.412 0 1 IIAF CCOC(=O)C[C@@]1(c2nccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587373118 GQTRZSWNAPVBHO-SIKLNZKXSA-N 427.453 4.195 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(F)cc1)(c1cccc(S(C)(=O)=O)c1)O2 587383319 AUUQYARZMDHKOZ-HSZRJFAPSA-N 425.481 4.029 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(C)n(-c4nccc(C(F)(F)F)n4)c1C)[C@@H](C2)C3=O 587421473 LDRLCSHFUBXDMG-YWZLYKJASA-N 429.398 4.400 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(Br)cc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428418 ZANMIMKRECOUGV-VFNWGFHPSA-N 449.272 4.193 0 1 IIAF CCOc1ccc2nc(NC(=O)C[C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)sc2c1 587453439 QTRARFJOYWVXBI-IQMFZBJNSA-N 438.505 4.239 0 1 IIAF CC(=O)C[C@]1(C(F)(F)Br)N[C@H](C)Cc2cc(Br)c(F)cc21 587702145 DEJBNSYUVQANOS-UHLUBPPHSA-N 429.074 4.285 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cc4c(cc3nc2O)OCCO4)N1 587780087 YITSZVGAOGVUFP-CFMSYZGJSA-N 445.288 4.237 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1CCCc3cccc2c31 587790829 JARZQQDKRWRCFJ-VERVWZFWSA-N 443.316 4.101 0 1 IIAF COc1cc(Br)c([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1OC 962577849 ZHDSRHOEUPOCGS-QKVFXAPYSA-N 436.346 4.449 0 1 IIAF Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2cnn(C)c2)cn1C(C)C 1772587438 QPXXGPCFIDTPJO-UHFFFAOYSA-N 432.446 4.087 0 1 IIAF CC(C)Cc1cc(CNS(=O)(=O)c2cccc3cccnc23)nn1-c1ccc(F)cc1 1772625178 AEOJHOWLRNVRDE-UHFFFAOYSA-N 438.528 4.237 0 1 IIAF N[C@H](CCc1ccccc1)c1csc(Nc2ccc(C(=O)NCc3ccco3)cn2)n1 1857620208 HFEBJROCQPJPDC-LJQANCHMSA-N 433.537 4.437 0 1 IIAF COc1ccc(Cc2nnc3sc(SCC(=O)Nc4ccc(Cl)cc4)nn23)cc1 1857646360 COTZCQUNUIKZDK-UHFFFAOYSA-N 445.957 4.169 0 1 IIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](NC3CC3)C[C@@H](c3ccc(F)cc3)N12 2356607812 RWXSJUDIIKQNOG-JMBSJVKXSA-N 433.527 4.404 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@@H](C)[C@@]2(C)CC[C@H](C)CC(=O)O)[C@](C)(O)[C@H]1O 2356638008 OTXKTQXPSVVIOE-DEUHXQBRSA-N 438.605 4.330 0 1 IIAF CCCCCC=CCC1=C[C@H]2C(=O)[C@@]1(OC(C)=O)C=C[C@@H]2[C@H](CCC(=O)OC)OC(C)=O 2356694282 YIWFJLGLYGKPCC-XOEOCAAJSA-N 446.540 4.011 0 1 IIAF COc1ccc(OC)c(NC(=O)c2cc(-c3cc(F)ccc3OC[C@H]3CCCO3)[nH]n2)c1 61907954 YJFAWRJCKDFDNO-MRXNPFEDSA-N 441.459 4.043 0 3 IIAF O=C(Nc1nccs1)c1nc(Sc2ncn[nH]2)ccc1Sc1ccc(F)cc1 3987575 ZUVMGEFQHYGEIF-UHFFFAOYSA-N 430.515 4.350 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4152371 FPLQNUWECMIIGS-UPNLOYSTSA-N 447.938 4.036 0 1 IIAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCCC[C@H]1C)[C@@H](c1cccs1)N(C)C2=O 4760032 ZURIZUWJNVXYNG-XMDBHEJHSA-N 428.554 4.077 0 1 IIAF O=S(=O)(c1cccc2cnccc12)N(CCNCc1ccccc1)Cc1ccccc1 27554990 GVCOHXNTBXCBSL-UHFFFAOYSA-N 431.561 4.216 0 1 IIAF O=C1OC2(CCN(C(=O)Nc3ncc(-c4cccc(Cl)c4)cn3)CC2)c2ccccc21 34012514 RBJDPJWSCQXGHW-UHFFFAOYSA-N 434.883 4.491 0 1 IIAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314 58534989 NBXXGHGXGUQPJP-PLKRFOHOSA-N 431.576 4.382 0 1 IIAF O=C1CC(c2ccc(Cl)cc2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1 72172317 OCLXFGLODKGRRE-UHFFFAOYSA-N 446.378 4.048 0 1 IIAF O=C(O)CCCCCC[C@H]1C(=O)N(Cc2ccccc2)C(=O)N1C[C@@H](O)C1CCCCC1 89456119 FNSQEALNFDSFOE-FCHUYYIVSA-N 444.572 4.186 0 1 IIAF C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924756 GTTMGQQNXYTAKB-BGBHORIYSA-N 436.677 4.383 0 1 IIAF O=C(NCc1ccc(Cl)cc1)c1cccc(S(=O)(=O)NCc2ccc(Cl)cc2)c1 169310044 LKMHIPXLPBDVMK-UHFFFAOYSA-N 449.359 4.402 0 1 IIAF COc1ncccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169696925 AKXTXVFUHJCOLA-LJQANCHMSA-N 444.495 4.219 0 1 IIAF CCCCCC(=O)[C@@H]1C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 299807351 XUZNUPFOSOGPKT-ZOVSVZBKSA-N 437.580 4.089 0 1 IIAF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1 586881796 INCSLKYFJFKAFQ-UHFFFAOYSA-N 433.533 4.328 0 1 IIAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(-c4ccc(N)c(N)c4)ccc3[nH]2)cc1 586939709 RROBRALKCWCYKV-CQSZACIVSA-N 435.553 4.138 0 1 IIAF Brc1cnc2c(-c3nc4c(I)cccc4[nH]3)cccn12 587006184 ADRGKGJFABDDRU-UHFFFAOYSA-N 439.054 4.245 0 1 IIAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587081376 ZUWPVJWJTVQQFT-CYBMUJFWSA-N 442.850 4.234 0 1 IIAF CN(C)CCOc1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1 587115926 FOKTXFBEAAZOSQ-UHFFFAOYSA-N 429.240 4.347 0 1 IIAF COc1ccc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2c1 587141682 UIACBOJPNZBROZ-SFHVURJKSA-N 425.913 4.430 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1nc(Br)c(Br)n1C)CC2=O 587458255 ISJKJJPUXOKKNN-GFCCVEGCSA-N 444.123 4.310 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609109 UTOBZXLGPBESOU-REWPJTCUSA-N 439.489 4.031 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\C(=O)O)(c2ccc(F)cc2F)N1 587723517 ASPPGBPGIXFYIQ-VXYCZJLASA-N 426.232 4.285 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587847753 HFAICSDLHDWZLT-DJJJIMSYSA-N 426.351 4.120 0 1 IIAF O=C(C[C@]1(C(F)F)N[C@H](C(=O)O)Cc2cccc(F)c21)c1ccc(Cl)c(Cl)c1 962903352 AFLQWESKAZMRGW-LIRRHRJNSA-N 432.225 4.465 0 1 IIAF C[C@@]1(Cn2nc(C(F)(F)F)cc2C2CC2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964120 JIKBCVLSJGRMNJ-XIKOKIGWSA-N 449.807 4.225 0 1 IIAF CNC(=O)COC1=C(C)CCC(Nc2ncc(F)c(Nc3ccc(OC)c(Cl)c3)n2)=C1 1772633693 QZJKTZASFYOLKH-UHFFFAOYSA-N 447.898 4.148 0 1 IIAF COc1ccc2nc3n(c(=O)c2c1)-c1cc(Cl)ccc1C(=O)N[C@@H]3Cc1ccccc1 61949306 ZLDUIEKNJQMNPL-HXUWFJFHSA-N 431.879 4.075 0 3 IIAF CN(C)Cc1n[nH]c(-c2ccc3[nH]nc(-c4cccc(C(=O)Nc5ccccc5)c4)c3c2)n1 593936 ALDPFTWTIFIDRW-UHFFFAOYSA-N 437.507 4.329 0 1 IIAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1 776972 YGZAUGXSUGGSKA-RBUKOAKNSA-N 440.471 4.198 0 1 IIAF CCCc1cccc(Oc2cccc(CCC[C@H](P(=O)(O)O)S(=O)(=O)O)c2)c1 13746402 YBCRPMFKNCYMRX-LJQANCHMSA-N 428.443 4.146 0 1 IIAF CCNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C 13797300 NLOCMEFFQDIVKA-UHFFFAOYSA-N 436.934 4.348 0 1 IIAF O=C1OCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 22940781 IQYAQOBEDQHMKC-JTHBVZDNSA-N 443.950 4.126 0 1 IIAF CCCc1nc2c(C)ccnc2n1Cc1ccc(O[C@@H](c2ccccc2)c2nnn[nH]2)cc1 29333009 RXTYRHGXOZLOIG-QHCPKHFHSA-N 439.523 4.422 0 1 IIAF Nc1cc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ccn1 40392691 QBGYNPHZSZLSKO-UHFFFAOYSA-N 434.402 4.138 0 1 IIAF CC[C@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)[C@H](C)O 43099729 MKCHHXTWUNRKMA-VFPYJOMDSA-N 445.408 4.270 0 1 IIAF Cc1ccc(C(=O)NC2CC2)cc1Nc1nnc(C)c2c1cnn2-c1ccc(F)cc1F 49034306 UOBICZQETBLZJE-UHFFFAOYSA-N 434.450 4.346 0 1 IIAF O[C@H](CNC[C@]12CC[C@H](C1)NC2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72180540 GDWQUBHISBTRGK-MZKGEVEHSA-N 433.396 4.038 0 1 IIAF Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1)N(C(=O)[C@H]1CCC(=O)N1)c1ccccc1 82055887 QQVCTFVSUFDGLP-RCZVLFRGSA-N 441.531 4.295 0 1 IIAF CCN(Cc1ccccc1)c1nc(NCCCCCO)nc(Oc2ccc(OC)cc2)n1 82067074 JGQQUXXZPCHQDC-UHFFFAOYSA-N 437.544 4.274 0 1 IIAF Cc1nc(-n2ccc(NCc3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1 103230915 RSAQITDTCKNOQH-UHFFFAOYSA-N 430.533 4.145 0 1 IIAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(Nc2ccc(F)cc2F)cc1C(F)(F)F 143488050 OJJCQFOTNUROSV-ZDUSSCGKSA-N 436.402 4.185 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 166170541 KLQBVBRFLXOVTB-ACIALPCFSA-N 443.632 4.255 0 1 IIAF CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)n3)nn2Cc2ccc(F)cc2F)C1 204896715 BBKRTBBEHVSCPL-UHFFFAOYSA-N 436.384 4.195 0 1 IIAF Cc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)cccc21 222992319 JPRGJSNFDTWUSV-UHFFFAOYSA-N 439.523 4.142 0 1 IIAF CCOC(=O)c1csc2nc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cn12 473115866 UXECZBHXGJEJSA-UHFFFAOYSA-N 441.534 4.349 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@@H]3C[C@]34CCOc3ccc(OC)cc34)nc2c1 586916678 NHJJEWLRZGDFTJ-QKKBWIMNSA-N 443.297 4.328 0 1 IIAF Brc1cnc(Br)c2[nH]c(C[C@H]3OCCc4ccsc43)nc12 587036719 KNAWFYGVUMCSDB-SECBINFHSA-N 429.137 4.401 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(S(=O)(=O)N3CCCCC3)c1)CC2=O 587488112 PEUDVNWHUGYMAS-JOCHJYFZSA-N 429.538 4.226 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccn(S(=O)(=O)c3ccc(C)cc3)c1)CC2=O 587490174 WKMAOKKKOXBPHC-QFIPXVFZSA-N 425.506 4.398 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@@H]2F)N1 587737445 FJQKFLMCXQYZRL-XNPNBVRTSA-N 431.321 4.297 0 1 IIAF Cc1nc(COc2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2)no1 587793736 KOWYJRNYAKKWHK-BIBXISHDSA-N 432.293 4.482 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587807539 LTIUCYGOSCJEJF-PEBXRYMYSA-N 448.332 4.115 0 1 IIAF Cc1ccc2cc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cn2c1 1857592845 TVQASZCKHWLQKX-SANMLTNESA-N 437.543 4.344 0 1 IIAF CC1=CC[C@@H]2C(C)(C)C[C@H](OC(=O)[C@](C)(O)[C@H](C)O)C[C@]2(C)[C@@H]1CC[C@H](C)CC(=O)O 2356441347 OTBHAYSBMVNSRJ-CFKKCEJOSA-N 438.605 4.330 0 1 IIAF COc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)cc1OC 61905012 INQXQXCLOKKNGJ-OAQYLSRUSA-N 437.323 4.183 0 3 IIAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760718 WULMPJTUUOBXHP-IFMALSPDSA-N 428.573 4.379 0 1 IIAF Cc1nc2sc3c(c2c(N)c1C(=O)OCc1ccc(Cl)cc1)CCC1(C3)OCCO1 837816 GAQCKHAXURZXGX-UHFFFAOYSA-N 444.940 4.429 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4211746 FVBFRKDASIPWNP-ZJOUEHCJSA-N 426.925 4.343 0 1 IIAF Cc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OC[C@H](O)CN(C)C)cc3)n2)c1 13538023 CRSRQGVEEUYTNA-QGZVFWFLSA-N 427.936 4.227 0 1 IIAF CN1CCN(CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1 22933821 KAENRXVOSSXXKH-UHFFFAOYSA-N 445.398 4.235 0 1 IIAF CCN(CC)c1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1 28820793 LHFIGZSTHRIIFI-LLVKDONJSA-N 439.557 4.296 0 1 IIAF COC(=O)[C@@H](Oc1ccc(F)cc1)c1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1 39242733 DMEQMTJESXYXBX-NRFANRHFSA-N 430.453 4.315 0 1 IIAF COc1ccc(N(Cc2nc(-c3ccccc3)cs2)S(=O)(=O)c2ccccn2)cn1 40861418 OVIDPZAVLGFRQA-UHFFFAOYSA-N 438.534 4.004 0 1 IIAF COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1C(F)(F)F 45320983 WKDSDPYPMAYPSN-QFIPXVFZSA-N 440.425 4.016 0 1 IIAF C[C@@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(C(F)(F)F)cc2)C1=O 72106033 RHCIXCBLXKQTFY-HNNXBMFYSA-N 430.180 4.084 0 1 IIAF O=C(NCCCNc1nc(Nc2cccc(-c3cnco3)c2)ncc1C1CC1)C1CCC1 95561924 DHEGBWHMLXDRTE-UHFFFAOYSA-N 432.528 4.471 0 1 IIAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2ncc(C3=CCCC3)cc2C1=O 95708304 NIUKXYPSENZWPA-RNHFSVANSA-N 449.595 4.001 0 1 IIAF O[C@H](CNCCN1C[C@@H]2CC[C@@H]1C2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 101783234 IEHIPTVTGOYVJQ-PBFPGSCMSA-N 447.423 4.380 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4c[nH]c5ccccc45)c3)ncnc12 114346767 PRBRXSXEFQRILZ-UHFFFAOYSA-N 436.475 4.074 0 1 IIAF CCOC(=O)C1CCN(C(=O)C(C)(C)NC(=O)Nc2ccc(-c3ccccc3)cc2)CC1 149386698 YYUHOHHASVSAHQ-UHFFFAOYSA-N 437.540 4.055 0 1 IIAF CNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C(C)C)c3)nc2c1 204151547 FTBKZEPCWTYABP-UHFFFAOYSA-N 446.555 4.449 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccccc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353999 SLSHHASLZPEXKV-ZEQKJWHPSA-N 448.446 4.226 0 1 IIAF O=C(c1ccc(Br)cc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587543719 IPOVTDYCUGHDPL-UWJYYQICSA-N 425.234 4.368 0 1 IIAF O=Cc1cccc([C@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587608751 LVTVBMRETRIDNU-BVAGGSTKSA-N 430.456 4.488 0 1 IIAF Cn1cc(Br)cc1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653157 DNKXQTUSWJDBSZ-UHFFFAOYSA-N 444.235 4.131 0 1 IIAF CCOc1ccc(-c2nn(C(=O)Cc3cccnc3)c(=O)c3ccccc23)cc1OCC 587668765 DAFNIPUYKNZNNW-UHFFFAOYSA-N 429.476 4.139 0 1 IIAF Cc1cccc([C@]2(c3ccccc3C(F)(F)F)N[C@H](C(=O)O)Cc3cc(F)ccc32)n1 962923157 QDMIDESDWBWXDN-UGKGYDQZSA-N 430.401 4.439 0 1 IIAF COc1ccc([C@](C)(O)C[C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962925567 ZLJYROCJMUXFIR-KYPHJKQUSA-N 449.503 4.131 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccc(F)cc2)N=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 1857554882 NRTOQQUFECNALA-DXIQSLLYSA-N 444.399 4.135 0 1 IIAF O=C(NCc1cccnc1)c1cc([C@@H]2CCCCN2C(=O)CCCc2ccccc2)on1 61909013 JDTIWYFGEDIBNP-QFIPXVFZSA-N 432.524 4.076 0 3 IIAF COc1ccc2c3c(n(C(=O)OC(C)(C)C)c2c1)[C@H]1CC=C(COC(C)=O)CN1CC3 95569460 KCRFRWNBOHEKRD-HXUWFJFHSA-N 426.513 4.226 0 3 IIAF CN(C)c1cccc(CNCC2(F)CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 581890 FRVJJTAZZDAYNQ-UHFFFAOYSA-N 439.362 4.189 0 1 IIAF CCCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2112058 LLLSPQAHOWNCIP-AREMUKBSSA-N 444.535 4.328 0 1 IIAF biogenic COc1ccc(-c2cc(=O)c3cc(OCCCCCN4CCC(O)CC4)ccc3o2)cc1 13454441 HGUUVZKRCZAQKY-UHFFFAOYSA-N 437.536 4.474 0 1 IIAF O=C(O)CC[C@H](CCCCNS(=O)(=O)c1ccc(F)cc1)CCCc1cccnc1 13730333 TYYCNSUODPEVQP-GOSISDBHSA-N 436.549 4.173 0 1 IIAF in-vitro NC(=O)c1cccc2c(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cccc12 14957549 YWAMNVZBVJIQMD-IBGZPJMESA-N 436.515 4.431 0 1 IIAF COc1ccc2c(c1)CCc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c(C)n1-2 26183052 DDNJDJPAGNDZEI-UHFFFAOYSA-N 443.544 4.162 0 1 IIAF CCCCOc1ccc(S(=O)(=O)N(CCc2ccccc2F)Cc2[nH]cnc2C)cc1 26270397 CQEINUHJZFZWRS-UHFFFAOYSA-N 445.560 4.470 0 1 IIAF CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12 28524598 WHTNHGVUIQLFEJ-AWEZNQCLSA-N 439.400 4.339 0 1 IIAF O=C(NCC1CCN(Cc2ccccc2)CC1)c1cn(Cc2ccc3ccccc3c2)nn1 58581714 CZHQSEUDRZXQPT-UHFFFAOYSA-N 439.563 4.122 0 1 IIAF COc1ccc(N2CC(C)(C)[C@@H](CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 72102216 DHOKIAIFCSYVNM-SFHVURJKSA-N 431.330 4.476 0 1 IIAF O=C(C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675177 HQJSXCNUPDQHFZ-UBFVSLLYSA-N 444.531 4.021 0 1 IIAF COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCCN2CCCC2)cc1 96932196 JADFRCNEVYMOAL-AZGAKELHSA-N 433.552 4.040 0 1 IIAF COc1cc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3cccc(OC)c3)cc2)cc(OC)c1 100106864 DPYNSGRSKBBAES-LGKQTMLJSA-N 430.548 4.319 0 1 IIAF Nc1nc(N2CCC(COCCN3CCCC3)CC2)c2c(-c3ccccc3)csc2n1 147753975 QWQZKVBHXDQBBM-UHFFFAOYSA-N 437.613 4.269 0 1 IIAF O=C(C[C@@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261130612 LAGLIYNPBAJZEJ-BVSLBCMMSA-N 442.600 4.229 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 299875290 CSMVIZPUYFHVDY-CROLTIORSA-N 447.553 4.338 0 1 IIAF C[S@](=O)c1ccc(-c2cnn3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)cc23)cc1 473151823 RHQHNEKNKNSOJB-LJAQVGFWSA-N 436.558 4.342 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc4c(cc3[nH]2)OCO4)c1 587051644 ZYJQGVBOIGZEIC-VOTSOKGWSA-N 426.860 4.336 0 1 IIAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2c(Br)cnc(Br)c2[nH]1 587069950 MXCPTORZAOJJBN-VIFPVBQESA-N 444.558 4.421 0 1 IIAF CCOC(=O)c1cc(Br)c2nc(-c3cccc(OCC(F)F)n3)[nH]c2c1 587124298 MTDBOSBPNIAMFU-UHFFFAOYSA-N 426.217 4.208 0 1 IIAF Cc1cc(Br)cc2nc([C@H](C)n3ncc(I)c3C)[nH]c12 587182920 UHCURRQXNBDVMY-VIFPVBQESA-N 445.102 4.353 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)nn3c1nc(N1CCCC1)c1ccccc13)O2 587394792 JPDZDANHMIOQJL-NRFANRHFSA-N 427.508 4.388 0 1 IIAF COc1cc2c3c(c1)O[C@H](CNC(=O)OCC1c4ccccc4-c4ccccc41)[C@@H](C2)C3=O 587433640 SPNBPGAVOUTOHO-ZJSXRUAMSA-N 441.483 4.350 0 1 IIAF C[C@]1(c2ccc(S(=O)(=O)C(F)F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557252 QWJJSSRFPZWEST-XMSQKQJNSA-N 446.427 4.266 0 1 IIAF C[C@]1(CC(=O)Nc2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567183 FWQLUUMMSKZTTF-NZQKXSOJSA-N 425.387 4.420 0 1 IIAF C[C@H]1CN(c2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cn2)C[C@@H](C)O1 587771787 XSRRWRSRIHPSOW-UWPRPCKVSA-N 434.353 4.220 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(CN3CCOCC3)cs2)N1 587848960 QEXMDVIHVQKWFV-XCLFUZPHSA-N 439.394 4.280 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nc(-c2ccc(C)cc2)no1 587867417 DHCGEFINHWRETO-UHFFFAOYSA-N 429.358 4.019 0 1 IIAF CCCCC[C@]1(CC[C@H]2[C@H](O)C[C@H](O)[C@@H]2CCC(=O)O)NCCc2cc(C)c(F)cc21 962093307 PHBLUGJCLYQCRC-RAPMJQEXSA-N 435.580 4.058 0 1 IIAF COc1cc(OC)c(-c2cn3ccc(NC(=O)[C@H](C(C)C)N(C)C)cc3n2)cc1Cl 1857583240 SSDNXOWYURZRGT-NRFANRHFSA-N 430.936 4.197 0 1 IIAF Cn1cc(Cl)c2c(Oc3c(F)cc(N=c4cc(Cl)[nH]c(=N)[nH]4)cc3F)ccnc21 1857595585 LQNZFNWBROGUOM-UHFFFAOYSA-N 437.237 4.319 0 1 IIAF COc1ccc(N(C)c2nc(Cl)nc3c2ncn3Cc2ccc(OC)c(OC)c2)cc1 1857635792 VGCISJCWEHMGPG-UHFFFAOYSA-N 439.903 4.322 0 1 IIAF Cc1ccc2nc(C[C@H]3CN(C(=O)c4ccc(Cl)cc4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356305793 GQGJKZALGAMOBP-SJORKVTESA-N 425.916 4.320 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@H]1OC(=O)C=C(C)C 2356768171 MUBXKIDUHCCWJE-VXKWHMMOSA-N 426.465 4.393 0 1 IIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CC(c2ccccc2C(F)(F)F)=NO1 12466647 BELAMXHBNWHZAP-MRXNPFEDSA-N 432.320 4.413 0 3 IIAF O=C(Nc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccc(Cl)cc3)nc12 28638496 GXPKOSAXCWILNW-UHFFFAOYSA-N 430.855 4.331 0 1 IIAF CC(=O)Nc1nc(C)c(C2CCN(c3ncncc3-c3ccc(F)c(Cl)c3)CC2)[nH]1 36176423 AMBWABMRDGBHOI-UHFFFAOYSA-N 428.899 4.310 0 1 IIAF COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(Cl)c3)c2cc1OC 73312243 PCWFEQXVITVWKK-UHFFFAOYSA-N 442.947 4.350 0 1 IIAF CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12 95603634 IJPNBRULEFKYSA-LLVKDONJSA-N 425.530 4.058 0 1 IIAF CC(=O)Nc1ccc(OC(=O)c2ccccc2N(CCO[N+](=O)[O-])c2ccccc2)cc1 98084152 JWQSCPLRWWQDCO-UHFFFAOYSA-N 435.436 4.211 0 1 IIAF CN(c1ncc(Cl)cn1)[C@H]1CCc2c(CC(=O)O)c3ccc(C(F)(F)F)cc3n2C1 144502636 WWAMSQBYSMUCEQ-ZDUSSCGKSA-N 438.837 4.182 0 1 IIAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(Br)cc5[nH]4)c3N)ccc2[nH]1 150083820 AMMKZXLXQZTHBG-UHFFFAOYSA-N 435.285 4.114 0 1 IIAF COc1ccc(/C=C/C(=O)Nc2ccccc2N)cc1OCC(=O)Nc1cccc(F)c1 169337138 HQHQHWPYZSDWDZ-ZRDIBKRKSA-N 435.455 4.086 0 1 IIAF COc1cc(OC)cc(N(C[C@H]2CCCO2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204167596 GBXSGEIAMQTWMD-HXUWFJFHSA-N 445.523 4.365 0 1 IIAF Cc1nc(C(C)(C)NC(=O)c2ccc([C@@H]3CCOC3)c(-c3cccc(Cl)c3)n2)no1 206694723 BEWRXABKOWUYAU-OAHLLOKOSA-N 426.904 4.262 0 1 IIAF COc1cc(-c2c([C@@H]3O[C@@H](OC)[C@H](C)[C@H]3C)cc3c(c2OC)OCO3)cc(OC)c1O 238770256 UIFKQBMCFNBHAW-UYHXULOGSA-N 432.469 4.130 0 1 IIAF COC(=O)C[C@H]1Oc2ccccc2-c2cc(C)c3c(c21)C(=O)C(=O)N3Cc1ccccc1 299859491 XWKSWOSHWYWMPR-HXUWFJFHSA-N 427.456 4.388 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299886458 XFBQSWPQPQYWHH-CCMJGWDWSA-N 438.330 4.291 0 1 IIAF O=S(=O)(NCc1nc2cc(Cl)cc(Cl)c2[nH]1)c1ccc(Br)s1 586941637 DGGMWUFVYLTNHB-UHFFFAOYSA-N 441.159 4.172 0 1 IIAF COc1cc(Br)cc(C=O)c1OCc1nc2c(F)c(F)c(F)c(F)c2[nH]1 586980507 UWVXYPLEWOLIPR-UHFFFAOYSA-N 433.155 4.282 0 1 IIAF Nc1cncc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587254653 TZTDRNXFESGZRK-UHFFFAOYSA-N 433.415 4.027 0 1 IIAF CCn1cc(-c2nn(-c3ccccc3F)cc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cn1 587384980 KULSRDMGLYXOKV-JOCHJYFZSA-N 431.471 4.492 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(Br)c(O)c(Br)c1)[C@@H](C2)C3=O 587413035 LXJHIQQSOAIYKS-DYZYQPBXSA-N 440.087 4.415 0 1 IIAF CCOC(=O)C[C@]1(C2CN(C(=O)OC(C)(C)C)C2)CC(=O)c2ccc3c(c2O1)CCCC3 587516869 FPYHYWUCLBXJLF-VWLOTQADSA-N 443.540 4.090 0 1 IIAF C[C@@]1(CC(=O)NCc2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546076 IDUWQFBDJABVGC-URXFXBBRSA-N 437.879 4.472 0 1 IIAF C[C@@]1(CC(=O)NCCCc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570381 INTHIBTWTZUPCY-OZXSUGGESA-N 431.488 4.252 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CC1(CCNCC1)Oc1ccccc12 587591689 DHQUYTGNSAYHCD-BKMJKUGQSA-N 429.472 4.154 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3nn(-c4ccccc4)nc32)N1 587758848 JPBCQUHMQOCCQK-ASSNKEHSSA-N 427.321 4.283 0 1 IIAF COC(=O)c1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n2c(C=O)cccc12 587768643 LNJOUMXSZHODDX-GIPWTMENSA-N 445.288 4.064 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCc2ccc(OCC(=O)O)cc2)N1 587798871 ZVCJNOJTBJYCBJ-YEJXKQKISA-N 436.321 4.434 0 1 IIAF CCOC(=O)CCC[C@]1(CC(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800701 YKHRTJRYJWAELF-RNODOKPDSA-N 444.341 4.004 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(S(C)(=O)=O)c1 587860425 VWHZYNUQDPZONE-UHFFFAOYSA-N 439.320 4.348 0 1 IIAF C=C1C=C(n2nc(-c3ccccc3C(F)(F)F)cc2OC)N2NC(C(F)(F)F)=NC2=N1 587860915 JMMFJBRPOZULAZ-UHFFFAOYSA-N 442.323 4.040 0 1 IIAF COc1ccc(NC(=S)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1OC 587869322 GTYIPDCKJGSBEN-UHFFFAOYSA-N 438.431 4.235 0 1 IIAF COc1c(O)cc2ccc(=O)oc2c1[C@]1(C)c2ccsc2CCN1Cc1cccn1C 962369353 CZPXMCJDLDBSJG-DEOSSOPVSA-N 436.533 4.229 0 1 IIAF CCOC(=O)CCC[C@]1(c2cccc(F)c2F)N[C@H](C)Cc2c(OC)ccc(OC)c21 963614237 WYOSTNAIXJVPPB-OYLFLEFRSA-N 433.495 4.493 0 1 IIAF CC1(C(=O)NC[C@H](Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)CCCCC1 1857763115 PQPWYVUBQBVNIU-IBGZPJMESA-N 426.523 4.074 0 1 IIAF CC(C)NC(=O)C[C@@H]1c2nc(-c3ccccc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356314125 IUFXIRJLMSYWJR-PWMVDUFBSA-N 442.625 4.140 0 1 IIAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)NCc2ccccc2)CC[C@]1(C)O 2356314511 QMYCJNWTHXMJTL-IMSXRSKXSA-N 443.613 4.077 0 1 IIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC(C)C)[C@H]1c1c[nH]c2ccccc12 9602858 KLADTRYBRCHEDW-DNQXCXABSA-N 433.552 4.257 0 1 IIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2cccc(C)n2)[C@@H]1c1ccc(F)cc1 9780648 NUVIPXXNCHPZIM-PKTZIBPZSA-N 433.483 4.095 0 1 IIAF CCCc1ccc(Oc2cccc(CCC[C@H](P(=O)(O)O)S(=O)(=O)O)c2)cc1 13746406 VZXRJAJROJABMH-LJQANCHMSA-N 428.443 4.146 0 1 IIAF O=C(Cc1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3C=Cc3cccnc32)CC1 13778915 HFBJEKBQAXQLBD-RUZDIDTESA-N 430.939 4.090 0 1 IIAF COc1ccc(N2CCN(c3cc(F)cc(F)c3)C2=O)cc1OCCN1CCCCC1 28528619 YZUSWQAUOYHBCB-UHFFFAOYSA-N 431.483 4.285 0 1 IIAF CCCCc1ncc(C(=O)O)n1Cc1cccc2c1ccn2-c1ccccc1-c1nn[nH]n1 29252335 WDXNHTUFJUBAOM-UHFFFAOYSA-N 441.495 4.096 0 1 IIAF CCn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2C)c2cnn(-c3ccc(F)cc3)c21 43068455 WHTJJXZFOGJJAX-UHFFFAOYSA-N 445.498 4.290 0 1 IIAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1 72178479 XULWSXQKASPRHZ-HXUWFJFHSA-N 438.553 4.303 0 1 IIAF CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc(C)cc3)C(=O)[C@]12C 82052750 VNWLBCGGEGRUQX-RUZDIDTESA-N 430.460 4.299 0 1 IIAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 169687615 QAADJGLUEXTTND-UXHICEINSA-N 433.533 4.434 0 1 IIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1CC1 473123530 LRTVXQVIODSZCS-NSCUHMNNSA-N 441.894 4.421 0 1 IIAF Cc1ccc2c(ccc3nc(CNS(=O)(=O)c4cccc5c(N(C)C)cccc45)[nH]c32)n1 586942544 WZPIIIHCZVOIMV-UHFFFAOYSA-N 445.548 4.117 0 1 IIAF Cc1ncc(-c2nc3cc(I)cnc3[nH]2)c(C)c1Br 586979404 ZCXKPWQAXXXKRY-UHFFFAOYSA-N 429.059 4.004 0 1 IIAF O=S(=O)(c1ccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc2c1)N1CCOCC1 587165426 VDCLUAXPBUXKMP-UHFFFAOYSA-N 443.525 4.118 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(C)n(C[C@H]4COc5ccccc5O4)c1C)[C@@H](C2)C3=O 587432612 XIBDMZMBORVVGW-GCOVDLRRSA-N 431.488 4.442 0 1 IIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nc1Br 587544855 LARSKXKUCJLRLK-QFBILLFUSA-N 428.238 4.261 0 1 IIAF COc1ccc([C@@]2(CCN(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F 587724946 MOJAJKATIATOEM-LRTDBIEQSA-N 439.344 4.465 0 1 IIAF CCOC(=O)C[C@H](C(=O)CC)[C@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800174 VOSDWFZNTBCOAZ-PGICJIBASA-N 428.342 4.276 0 1 IIAF COCCCNc1nc(C)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587853336 PXZZVJKVNNKHIT-WLRWDXFRSA-N 442.398 4.599 0 1 IIAF CS(=O)(=O)Nc1ccc(-n2cc(OCc3ccccc3)nn2)cc1Oc1ccccc1 1772619072 DGOQYGVBGASUGE-UHFFFAOYSA-N 436.493 4.010 0 1 IIAF CCOP(=O)(OCC)[C@]1(Cc2ccccc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1857568418 RAACRCLRUKGFAS-MZKRTTBSSA-N 440.436 4.082 0 1 IIAF Cc1cccc(Cn2nc(Cl)c3c(NC(=O)c4csc5c(=N)[nH]cnc45)cccc32)n1 1857580305 ZANXTNYKTWJNKO-UHFFFAOYSA-N 449.927 4.111 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCC[C@@H]3O 1857594707 RIBXKRUWZKWPEO-FQEVSTJZSA-N 430.570 4.128 0 1 IIAF CCOC(=O)[C@H](C(=O)c1ccc(OC)cc1)[C@H](NC(C)=O)c1ccc(C(C)(C)C)cc1 1857609846 PYCXRMZVHAZCRG-FCHUYYIVSA-N 425.525 4.232 0 1 IIAF CS(=O)(=O)NC(=O)c1ccc2c(Oc3ccc(Cl)c(C(F)(F)F)c3)nccc2c1 1857615239 TWPBQQCOMOTZRM-UHFFFAOYSA-N 444.818 4.389 0 1 IIAF CCOc1ccc(NC(=O)COc2cc(-c3nc(O)c4ccccc4n3)ccc2OC)cc1 1857618651 MUUZGUHOJRVGES-UHFFFAOYSA-N 445.475 4.427 0 1 IIAF Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCCN3CCOCC3)c2c1 1857632245 ARCMBWUUXXJWPT-UHFFFAOYSA-N 434.559 4.379 0 1 IIAF CC(C)[C@H](O)CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356524907 GAVMUEBNINHFDC-VDNFODANSA-N 436.677 4.381 0 1 IIAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(C)C)[C@]2(C)[C@@H]1C(=O)O 2356543451 SABUZQXEYDMEFA-CYBVHXSISA-N 432.513 4.380 0 1 IIAF COc1ccc2cc(CCNC(=O)c3c(-c4ccccc4Cl)noc3C)c(=O)[nH]c2c1 8584006 WXCXGECTAWCHDD-UHFFFAOYSA-N 437.883 4.126 0 3 IIAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4040564 DEHPFTVTZJKCRX-SQOVJYTMSA-N 444.579 4.064 0 1 IIAF COc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)cc1OC 4054101 WIPKXBPKAWHATR-GMAHTHKFSA-N 436.533 4.216 0 1 IIAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 4547898 CEZQPUGLAQJSQR-RTWAWAEBSA-N 426.557 4.293 0 1 IIAF CC(C)C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 22941284 NPOJZRKINKCVTE-HSZRJFAPSA-N 426.004 4.462 0 1 IIAF CCCCC[C@H]1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1 45255573 FWERABPXCIEUKX-IBGZPJMESA-N 449.526 4.423 0 1 IIAF CC(C)[C@H](CO)Nc1nc(Nc2ccc(Br)cc2)c2c(n1)N(C(C)C)CN2 70719280 PDTJDQJHJNIUKS-HNNXBMFYSA-N 435.370 4.009 0 1 IIAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCCCCN(C)C)cc2)co1 82069891 TZPADHZUONPJKI-UHFFFAOYSA-N 435.524 4.079 0 1 IIAF O=C(c1ccc2c(c1)OCO2)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95878141 GCFZNSLNWOZTEF-OPJGWUQDSA-N 446.478 4.211 0 1 IIAF CC(C)[C@H](NC(=O)c1ccc(Cl)cc1O)C(=O)Nc1ccc(Br)cc1 96932400 YHHXGQMUSFTPKD-INIZCTEOSA-N 425.710 4.201 0 1 IIAF COC[C@H](CCOC(=O)c1ccccc1)C[C@@H](O)[C@@]12CCC[C@H]3C[C@@](OC)(CC[C@]31C)O2 101266374 AIYMXAOXYMWXLG-VAKSYJMHSA-N 446.584 4.349 0 1 IIAF CCOC(=O)CCSc1nc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2s1 103214130 FWNBPTQPIMWNER-UHFFFAOYSA-N 430.482 4.281 0 1 IIAF CN1CCO[C@@H](COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3cc2O)C1 115598965 XYNKEFOTYHJQFS-CYBMUJFWSA-N 435.311 4.095 0 1 IIAF CC1=C[C@H]([C@@H]2c3c(ccc4c3OCO4)-c3ccc4cc5c(cc4c3N2C)OCO5)OC1=O 140173254 AYDPSPGOURFSMI-NFBKMPQASA-N 429.428 4.327 0 1 IIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cnn(-c2ccc(Cl)cc2)c1 221909725 YFWQMXWNYLZFPV-NVGCLXPQSA-N 448.861 4.311 0 1 IIAF CC[C@@H]1CN(C(=O)c2ccccc2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)[C@H]1CC(=O)OC 299815940 LQPFWHUHISWTOT-FHZYATBESA-N 432.520 4.010 0 1 IIAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](Nc2ncc(C(F)(F)F)cn2)C3)c1-c1ncco1 473179607 XVSXZCHOLSOOKA-XIRDDKMYSA-N 443.429 4.316 0 1 IIAF COC(=O)c1cccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586961217 QKCVCTYHQOLZQF-XPGWFJOJSA-N 439.537 4.044 0 1 IIAF Cn1nc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c(F)c1O 587155485 LMWWZWJHEVOAMC-UHFFFAOYSA-N 437.328 4.218 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c(Cl)ncnc2[nH]1 587220689 SGWBSIBYPFDJLF-AWEZNQCLSA-N 445.907 4.096 0 1 IIAF CC1=C[C@@]2(CC(=O)N1Cc1cccnc1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587338271 CBVPRNSJETYKIJ-RSXGOPAZSA-N 444.462 4.360 0 1 IIAF CC(C)(C)OC(=O)N1[C@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)COC1(C)C 587585819 GPKAFSFJQDLIMW-XERREHJYSA-N 441.480 4.094 0 1 IIAF CCOC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1ccc(Cl)cc1Cl 587648580 BWIQRZOLIYYDOY-UHFFFAOYSA-N 440.304 4.286 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cnccc2N(C)C)(C(F)(F)F)N1 587709005 HDGCFJIJBHWGQS-QGHHPUGFSA-N 432.259 4.389 0 1 IIAF COc1ccc(CN2CC[C@@]3(CC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587769189 NEAWYIRKLXBROW-FPTDNZKUSA-N 447.348 4.149 0 1 IIAF O=C1c2cc(O)ccc2O[C@H](c2ccc(O)cc2)[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963089281 GOXZGFCOVONMIT-ZCXSQJBPSA-N 431.463 4.469 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=CS[C@@H]2N=CN(N)C(=O)[C@@H]12 1857560492 WASCXNXYWNSHNS-MXKSHPKNSA-N 441.641 4.244 0 1 IIAF CCC[C@@H]1c2cc[nH]c2C=C[C@H]1C(=O)[C@H](CCO)C(=O)CCc1ccc(O)c(OC)c1 2356604047 OPTGXENXWWEHSN-MISYRCLQSA-N 425.525 4.025 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12O[C@H](O)[C@H](C)C[C@@H]2O 2356627218 ALUAOJVITKTBMV-PAWDWHLDSA-N 446.628 4.003 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@@H](C)[C@@]2(C)CC[C@H](C)CC(=O)O)[C@](C)(O)[C@@H]1O 2356638011 OTXKTQXPSVVIOE-YAWPJHCBSA-N 438.605 4.330 0 1 IIAF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N(C)C 4211857 IQPUUKHFFFLPPX-WMZOPIPTSA-N 437.721 4.291 0 1 IIAF COCCOc1cc(C)c2c(c1C)[C@H](O)[C@H]([C@@H](C)C(=O)N(C)Cc1ccccc1)CC2 6233061 YAGJAVKWRWRDGZ-WSUBETFTSA-N 425.569 4.219 0 1 IIAF biogenic Cc1ccc(C[C@]2(CCC(=O)N[C@@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1 11998275 VYDDSRHJRHEMFP-SVBPBHIXSA-N 427.548 4.267 0 1 IIAF C[C@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3ccc(F)cc32)C[C@H](C)N1C 13758948 WTZPZKVXLNWNIL-HOTGVXAUSA-N 437.494 4.282 0 1 IIAF C[C@H]1CC[C@@H](C)N1CCCCCN1C(=O)[C@@H](c2cccc(C(=N)N)c2)Oc2ccccc21 13834514 CYMDODRBHNOOOT-YDIMBITNSA-N 434.584 4.480 0 1 IIAF COc1cc2c(cc1OC)[C@@](C)(CCN1CCN(c3ccc(Cl)cc3)CC1)OCC2 27897228 IIHGWIJHZNCURS-XMMPIXPASA-N 430.976 4.357 0 1 IIAF CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12 28755785 DAPWOQOHPDLBHA-RTWAWAEBSA-N 425.536 4.095 0 1 IIAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1 28762563 YOBJZYFZLFAIFJ-UHFFFAOYSA-N 426.900 4.349 0 1 IIAF COc1ccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)cc1C 28958300 FMVXSLYUXPRZPX-UHFFFAOYSA-N 439.533 4.358 0 1 IIAF NC[C@@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40892521 YFDNOSFIXVRVDM-MRXNPFEDSA-N 441.354 4.484 0 1 IIAF COc1ccc2c(c1)c([C@@H]1CCN(C)C1)cn2S(=O)(=O)c1ccccc1Br 72176897 DRHAGPVCFUFBDL-CQSZACIVSA-N 449.370 4.069 0 1 IIAF CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4ccc(OC)cc34)cc2OC)cn1 84596385 NSTFTWHSPRGGFB-UHFFFAOYSA-N 432.480 4.442 0 1 IIAF CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1 95574731 GZIUGYGQNRNHAD-QHCPKHFHSA-N 432.612 4.265 0 1 IIAF NCC[C@H](N)C(=O)N[C@H](C1CCCCC1)P(=O)(Oc1ccccc1)Oc1ccccc1 96167915 IFLFOGWQADWIPL-GMAHTHKFSA-N 445.500 4.036 0 1 IIAF Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@@H]2NC(=O)OCc1ccc(F)cc1 96284862 HSOYFUMYVDSCGZ-HSZRJFAPSA-N 441.466 4.491 0 1 IIAF COc1cc(S(=O)(=O)n2cc(C)c3ccccc32)cc2c3c(n(C)c12)C[C@H]1CC[C@H]3N1 100633405 XRRLICWNHUIUIT-DNVCBOLYSA-N 435.549 4.036 0 1 IIAF CN1CCC(Nc2ccc3ncc(-c4ccc(Nc5ncc(F)cc5F)cc4)n3n2)CC1 146170579 HDLMGNNTLHAEKM-UHFFFAOYSA-N 435.482 4.319 0 1 IIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)[C@@H](O)CNC5)nc32)CC1 261138360 MPFWQMHHDIWYNG-UVFQYZLESA-N 429.528 4.006 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3ccc(Cl)nc3[nH]2)CC1 586955418 XNXYNXZVDCXAFZ-UHFFFAOYSA-N 426.929 4.333 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cncc(Cl)c4[nH]3)ccc2s1 587033792 AYFACOPSZBZQRB-UHFFFAOYSA-N 444.900 4.158 0 1 IIAF CCn1cc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1 587342566 OFFGAUDCVNWYMF-ZRZKYUINSA-N 435.499 4.386 0 1 IIAF COc1cc2c3c(c1)O[C@]1(CCCOc4ccc(I)cc41)[C@@H](C2)C3=O 587428959 RLTNLZLBIABOKQ-YWZLYKJASA-N 448.256 4.115 0 1 IIAF COc1ccc([C@]2(c3ccccc3OC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(OC)c1 587441581 HPMPYCOGACFCLN-IBVKSMDESA-N 432.472 4.412 0 1 IIAF O=C(O)CC[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570829 MEXRZIKGMQIVKK-NFBKMPQASA-N 426.371 4.392 0 1 IIAF C[C@]1(CC(=O)NC2C3CC4CC(C3)CC2C4)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579519 ONTTUFOMCYCBQF-NEINFIOFSA-N 447.531 4.444 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1 587590977 TZFCWUMSRADSFU-WMZHIEFXSA-N 431.400 4.283 0 1 IIAF COc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F 587725687 RJCZUWHKAMHFNP-YBTHPKLGSA-N 440.284 4.379 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](O)C=C2CCCCCCC(=O)O)N1 587826276 KFLBTBDROJSMFQ-QTPGKHNVSA-N 440.353 4.434 0 1 IIAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](c2ccnc(Cl)c2)(C2CCC2)N1 962634087 JROXNTPOKOPGRN-LPHOPBHVSA-N 426.822 4.276 0 1 IIAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(Sc4ccc(C)cc4)CC3)n2)c1 1772654432 GIMFFQTYSAZPNF-UHFFFAOYSA-N 434.569 4.044 0 1 IIAF Cc1[nH]c(=N)nc2sc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc12 1857757414 UBCWTPNRACWDAI-UHFFFAOYSA-N 449.920 4.068 0 1 IIAF CC(=CC[C@@H]1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@H]2[C@@H](O)C[C@@]1(C)O 2356746734 NKTJDMMVKWZHED-FMXDJBFHSA-N 434.573 4.004 0 1 IIAF COc1cccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 198906057 QTTAZZNCLTYNGD-VWLOTQADSA-N 447.575 4.083 0 3 IIAF O=C(O)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)NCCc1c[nH]c2ccccc12 27189399 CCEDGPLTQRLYHE-HDLCADABSA-N 436.511 4.435 0 1 IIAF CC(=O)c1cccc(N2C(=O)CN(C3CCN(CC4=CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)c1 28957115 NASJJJCSCBBQEZ-REWPJTCUSA-N 435.568 4.115 0 1 IIAF Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCCN3CCOCC3)c2n1 34121906 IKIUEHCOJWASMZ-UHFFFAOYSA-N 442.567 4.136 0 1 IIAF O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccc(F)c1)CC2 38147507 QLYGIDCUEOROKH-PPJWLVRDSA-N 440.534 4.091 0 1 IIAF O=S(=O)(Cc1ccccc1)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1 40896654 RLAIGUGLSKRKCK-AZGAKELHSA-N 436.621 4.190 0 1 IIAF S=C(NCCCNc1ccnc2cc(Cl)ccc12)N1CCN(c2ccccc2)CC1 64453413 MJRYFURJPUSINK-UHFFFAOYSA-N 440.016 4.387 0 1 IIAF CCCCOCCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085491 ZEZWHLVGFBODNZ-GOSISDBHSA-N 436.961 4.428 0 1 IIAF COc1ccccc1CCNC(=O)c1cnc(N(C)CC(C)C)nc1-c1ccc(F)cc1 82216416 SKDAFWPXKXVNOV-UHFFFAOYSA-N 436.531 4.356 0 1 IIAF Cc1cccc(NC(=O)Nc2ccc(-c3cc(C(=O)N[C@H](C(=O)O)C(C)C)on3)cc2)c1 84652747 YLFKLATWFHHYML-FQEVSTJZSA-N 436.468 4.133 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5ccncc5)C[C@H]34)cc2)c1 95874426 BDBWBOOYTAQCOQ-JCYYIGJDSA-N 427.592 4.482 0 1 IIAF Cc1ccc(-c2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3ccccc3n2)cc1C 169304941 QUBARLXZLWVPIJ-UHFFFAOYSA-N 431.517 4.418 0 1 IIAF COc1cc(C[S@@](C)(=N)=O)cc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 206899372 NYJBTSYJXIHYOP-PMERELPUSA-N 434.468 4.359 0 1 IIAF CCS(=O)(=O)c1ccc2nc(COc3ccc(Cl)cc3Br)[nH]c2c1 586976396 PJWHYGVOWDDXTA-UHFFFAOYSA-N 429.723 4.351 0 1 IIAF O[C@H](c1ccc(Br)cc1)c1nc2ccc(I)cc2[nH]1 586997338 PXENUJLSLCSWGY-CYBMUJFWSA-N 429.055 4.012 0 1 IIAF COC(=O)c1cc2[nH]c([C@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)nc2cc1OC 587190365 HQJSVJSZUAHOGP-IBGZPJMESA-N 425.485 4.314 0 1 IIAF CCOC(=O)/C(=C/N(C)C)[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331164 ANAGPVYQHFRQLR-GLZIWVTQSA-N 427.472 4.048 0 1 IIAF C[C@]1([C@H]2CN(C(=O)OCc3ccccc3)CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587513312 JCZIYXJIVZGOOP-ZEQKJWHPSA-N 435.520 4.327 0 1 IIAF C[C@H](C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)n1ccc(C(F)(F)F)n1 587655532 LSIMLUOYLUPPOZ-LLVKDONJSA-N 448.351 4.458 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CCc2nnc(CC)n2C1 587860306 SUURAHFFDVLOHG-LBPRGKRZSA-N 434.327 4.312 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@](c3ccccc3)(c3ccc(C4OCCO4)s3)c3cccc1c32 963026721 KBHMMFLVNFNUIV-CPJLOUKISA-N 432.545 4.139 0 1 IIAF COc1cc2c(cc1OC)[C@@](C)(c1cccc3[nH]ncc13)N(C(=O)c1ccccc1N)CC2 963156041 NLVPAVZJAPJNGW-AREMUKBSSA-N 442.519 4.124 0 1 IIAF CC(C)n1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1 1772648805 SGGQLVSCPDXQCB-UHFFFAOYSA-N 426.524 4.463 0 1 IIAF COc1ccc(NC(=S)NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cn1 1857580041 JOFXDRJXWKWLMW-UHFFFAOYSA-N 445.898 4.113 0 1 IIAF COc1cc2c(c3c1-c1ccc(O)cc1CC3)C[C@H](O)[C@H](c1ccc(O)c3c1CCCO3)O2 2356365073 DTISUKQMWIIHPG-CUNXSJBXSA-N 446.499 4.234 0 1 IIAF CC(C)=C[C@@H]1Oc2cc(O)ccc2-c2oc3cc4c(c(O)c3c(=O)c21)C[C@H](C(C)(C)O)O4 2356401038 RIFOGIFJTMGAQN-PKOBYXMFSA-N 436.460 4.345 0 1 IIAF CC[C@@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4206321 IPTMEUGEMNXEDD-LJHODMEESA-N 425.287 4.111 0 1 IIAF CC(C)Oc1ccc2c(c1)C(CCCCO)=C(C(=O)O)[C@@H](c1ccc3c(c1)OCO3)O2 13473468 QHMWKDMFWGUKEK-HSZRJFAPSA-N 426.465 4.337 0 1 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SCCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28000043 IPIGLEMNTQNVRJ-FKBIGIGPSA-N 440.646 4.463 0 1 IIAF COc1cc(-c2ccc3c(c2)Nc2ccc(CCC(=O)N(C)C)cc2NC3=O)ccc1N 28710756 WHMIBQROUTYNFM-UHFFFAOYSA-N 430.508 4.275 0 1 IIAF O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1 45484884 FEDNPUPBBGBLOG-UHFFFAOYSA-N 428.819 4.368 0 1 IIAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC(C)(C)c1cccc(C(C)(C)C)c1 64526871 LDGMEHDJYJLXOB-XZOQPEGZSA-N 432.555 4.195 0 1 IIAF CCOC(=O)c1sc2nc(/C=C/c3ccc(-n4cnc(C)c4)c(OC)c3)nc(N)c2c1C 66263441 DCEQBIIVSVFVIF-VQHVLOKHSA-N 449.536 4.432 0 1 IIAF Cc1cnc(N[C@@H](C)C(C)C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 89469388 ISHXUQAASFYIEO-MGPUTAFESA-N 441.963 4.353 0 1 IIAF CC(C)(C)c1ccc(CC(CN)(Cc2ccc(C(C)(C)C)cc2)C(=O)NCCCN)cc1 95572540 QNMQDFDSFCCSIT-UHFFFAOYSA-N 437.672 4.477 0 1 IIAF CC[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=S 103226862 XZAWBGZXRVLBTD-MAUPQMMJSA-N 425.293 4.174 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCN1CCC[C@H]21 113109525 CPYXJUNOMXMPKZ-HSZRJFAPSA-N 444.510 4.135 0 1 IIAF CCN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)CC1 115011026 DNGJTWUGMCOPDA-UHFFFAOYSA-N 427.548 4.329 0 1 IIAF CNC(=O)c1cc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)ccc1F 118583978 VKACARDHBAQGKO-UHFFFAOYSA-N 444.869 4.384 0 1 IIAF Cc1ccccc1[C@@]1(O)CCCC[C@@H]1N1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1 169361259 YOPNTSIGLQHKEH-DXBVXKBHSA-N 436.571 4.260 0 1 IIAF CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc21 169706792 IWXGANKLKSELIX-MRXNPFEDSA-N 430.560 4.277 0 1 IIAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3cnco3)cc2F)C2CC2)CC1 223641538 JZEACRPAEFOIBH-UHFFFAOYSA-N 429.492 4.485 0 1 IIAF O=C(c1ccccc1)N1CCN([C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)CC1 584629678 MDEXLPHLSQYFNR-HSZRJFAPSA-N 441.531 4.042 0 1 IIAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C3=CCCC3)nc1-2 586882838 CGLCFLMUBGWGGX-UHFFFAOYSA-N 426.459 4.053 0 1 IIAF CC1=C(c2ccc3nc(CSc4nccn4-c4ccc(C)cc4C)[nH]c3c2)NNC(=O)C1 586966499 OPLJQSHPNDKPFO-UHFFFAOYSA-N 444.564 4.413 0 1 IIAF CCOC(=O)C[C@H](Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)C(=O)OCC 587096577 FEIAQRQPPDUTLQ-INIZCTEOSA-N 431.488 4.430 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587180146 DCMMFKLYFDTEMO-ZETCQYMHSA-N 446.195 4.324 0 1 IIAF C[C@]1(CCN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342111 LWMWVULHCNQONE-ATIYNZHBSA-N 445.446 4.335 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)CC1(CCN(C(=O)c3ccc(Br)cc3C)CC1)O2 587375468 CNURWQJONURZOU-UHFFFAOYSA-N 443.341 4.288 0 1 IIAF Nc1cccc2c1C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578684 WSFRRYCWGLQNDR-KCWPFWIISA-N 435.435 4.424 0 1 IIAF C[C@@]1(CS(=O)(=O)c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607465 MUKZANOJOYUXNG-KNQAVFIVSA-N 444.892 4.240 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587811896 XQSKYALMCAIOMX-PEBXRYMYSA-N 448.332 4.381 0 1 IIAF Cc1c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cnn1C(C)C 963416311 OGPSOSLOLVDJCS-LADGPHEKSA-N 442.519 4.495 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CCCC(C)=O)c1ccc(C2OCCO2)s1 963636779 SEVXIOWDJGMUPB-OWJWWREXSA-N 445.581 4.348 0 1 IIAF O=C(NC1CCCCCC1)c1c2c(nn(Cc3ccc(F)cc3)c1=O)-c1ccccc1C2 1772597512 PWOHMPGXNNRQRM-UHFFFAOYSA-N 431.511 4.455 0 1 IIAF O=C(O)c1ccc(CN2C[C@H](F)[C@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 2356299237 CJWUUEVCTMGWGD-MAUKXSAKSA-N 437.393 4.019 0 1 IIAF CC[C@H](O)[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(C)=O)C=C[C@@H]1C 2356386307 CUCKCWGKCPXBEA-FYMXBMRWSA-N 436.589 4.113 0 1 IIAF CC(=O)O[C@@H]1O[C@@]2(OC(C)=O)OC(=O)C[C@H]1[C@@H]2[C@@]1(C)CCC2=C(CCCC2(C)C)[C@H]1C 2356795905 MPSUBFHHOAFICE-GRWUXGFHSA-N 434.529 4.245 0 1 IIAF CN1[C@H](C(=O)NCCc2cccs2)C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@H]21 263591826 CHZDQYRXBDDRHJ-VQTKTOELSA-N 435.380 4.139 0 3 IIAF CN(CCN1C(=O)CC2(CCCC2)CC1=O)CCN(C)c1cc(Cl)ccc1Cl 13560145 IOLUHLGDTSFFNV-UHFFFAOYSA-N 426.388 4.071 0 1 IIAF COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c(OC)c1 13648556 YAZAWKGEFRFMGR-MZKUHISZSA-N 433.548 4.144 0 1 IIAF CC(C)[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15956994 SAPKTWDTUGCFBN-CJFMBICVSA-N 448.498 4.006 0 1 IIAF biogenic CCCCc1ncc(CN[C@@H](C(=O)O)[C@H](C)c2ccccc2)n1Cc1ccc(C(=O)O)cc1 26474006 SLWXEESQCGWLNC-HOYKHHGWSA-N 449.551 4.319 0 1 IIAF CC[C@@H](/C=C/C(=O)OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 27307409 IJRWRMFNPYXLPH-WYMXSFFBSA-N 433.633 4.236 0 1 IIAF COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)N(C(=O)CN1CCCCC1)CC2 35033997 KJWPWJCRZFZWDG-XMMPIXPASA-N 428.960 4.317 0 1 IIAF CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[C@@H]1OC[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O 35261404 UGQQSVKXYJBPSA-KTNXQVLPSA-N 436.589 4.378 0 1 IIAF COc1ccc(Oc2nc(NCC(C)(C)CO)nc(N3CCC[C@H]4CCCC[C@@H]43)n2)cc1 82066839 OBEURTLAHIIPNK-XLIONFOSSA-N 441.576 4.262 0 1 IIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)NC2CCCC2)[C@H](CO)N3C)cc1 95864553 MWCSMAXBGVLEAN-IEZKXTBUSA-N 435.568 4.188 0 1 IIAF COc1ccc2c(c1)CCc1c(-c3ccc(OCCN4CCCCC4)cc3)nc(N)nc1-2 96935145 KGHNKNWLMDRAQN-UHFFFAOYSA-N 430.552 4.365 0 1 IIAF Cc1ccc(CNCC2(F)CCN(C(=O)C34C[C@@H]5C[C@H](CC(Cl)(C5)C3)C4)CC2)nc1 101369409 YZSFZFBVRUOMIX-NAMINWQUSA-N 433.999 4.388 0 1 IIAF C[C@H](Nc1nc(-c2ccc(N3CCOCC3)cc2)cc2ncn(C)c(=O)c12)c1ccccc1 143411996 VUHSTTSUPBOPTQ-SFHVURJKSA-N 441.535 4.005 0 1 IIAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(OCc5ccccc5)ccc34)cc2)CC1 144462882 ITNCEPXDJDQJSL-UHFFFAOYSA-N 441.535 4.146 0 1 IIAF COc1cccc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)c1OC 144838463 WQEDBYDCKJYGIF-DJGBTNNQSA-N 436.460 4.149 0 1 IIAF O=C(N[C@H]1CCC[C@@H](Cn2cccn2)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1 203702388 BLBWBWJABRFCML-XLIONFOSSA-N 439.523 4.063 0 1 IIAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N[C@@H]6CCOC6)cc5c4)n3c2)cn1 219866639 OFEAZIACSKSQLR-GOSISDBHSA-N 443.536 4.030 0 1 IIAF C/C=C(\C)C(=O)O[C@@H]1c2c(C)coc2C[C@H]2CC[C@H](OC(=O)C(C)C)[C@H](C(=O)O)[C@@]12C 238767855 FQWWVFXVGRJJTK-YWNZELEWSA-N 432.513 4.380 0 1 IIAF COc1cccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 587091234 HQMXECCHVHWVPD-UHFFFAOYSA-N 429.439 4.377 0 1 IIAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 587183820 IVGMLABGBHNOHO-SNVBAGLBSA-N 433.080 4.112 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4cc(OC)ccc4O[C@H]1c1ccccc1)[C@@H](C2)C3=O 587454999 HKXQYAYRJJJBIR-RRWZXMNXSA-N 428.440 4.207 0 1 IIAF Cn1cc(C[C@@H](CNC(=O)OC(C)(C)C)[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1 587517318 KVIBLNYASJOQFK-AVRDEDQJSA-N 439.556 4.016 0 1 IIAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583784 UWOQPVKJZZSVQT-YOQPTCTGSA-N 425.481 4.370 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(c2ccccc2Br)N1 587678526 NZFKULFQHMKHGC-XLFHBGCDSA-N 443.110 4.213 0 1 IIAF COC(=O)C[C@@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587708639 COPCIUBCKOGKGN-FUXBKTLASA-N 434.174 4.078 0 1 IIAF C[C@H]1CCCCN1CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1 653729264 VHPZJMCVYDYFKR-FDDCHVKYSA-N 429.520 4.345 0 1 IIAF CCn1ccc(C(=O)Oc2ccc([C@@H]3c4cc(OC)c(OC)cc4C[C@H](C)N3C)cc2)n1 962643794 XXZWMFGATZKZBT-UPCLLVRISA-N 435.524 4.105 0 1 IIAF CC(=O)Oc1cccc([C@@]2(c3ccc(C)c(C)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963553036 QRGNHNJVZZOXHW-HOFKKMOUSA-N 445.515 4.134 0 1 IIAF CCCn1c(C)nc2c(N3CCOC[C@@H]3C)cc(-c3ccc(NC(=O)NCC)cc3)nc21 1772586350 TXBAPZNMNYRGOS-INIZCTEOSA-N 436.560 4.183 0 1 IIAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2)C4)c1 1772622537 GXNIQSVXDPSTEZ-LJQANCHMSA-N 431.561 4.162 0 1 IIAF Cc1cc(NC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)n(C2CCCCC2)n1 1857585504 QLNHDUONCHHOHG-UHFFFAOYSA-N 433.438 4.008 0 1 IIAF COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c[nH]c4cc(F)ccc14)[C@@H]23 1857750940 AQHKWNUNVWWOJZ-JKJBLDBHSA-N 427.564 4.325 0 1 IIAF Cc1cc(-c2ccnc(-n3ncc(C(=O)N(C)C[C@@H](O)c4ccccc4)c3C)n2)c(C)s1 11971040 XOGSEQSUQUCPAQ-JOCHJYFZSA-N 447.564 4.122 0 1 IIAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cc(N(C)C)ccc2C(=O)O)c1F 13474045 XYRYJJLUWUCLDW-UHFFFAOYSA-N 442.422 4.301 0 1 IIAF Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@H](C)N[C@H](C)C4)cc3)ncc12 13641536 NBQXGCYGWSWENM-HDICACEKSA-N 432.572 4.145 0 1 IIAF O=C(O)C[C@@H](c1ccccn1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 28474601 IETWETOHQHTRGK-DEOSSOPVSA-N 442.519 4.475 0 1 IIAF CN1C(=O)[C@H](Cc2ccc(-c3cccc(C(=O)O)c3)cc2)NC(=O)c2cc(Cl)ccc21 40763484 YOBNPMLWWMKZRM-FQEVSTJZSA-N 434.879 4.023 0 1 IIAF CCCCN(Cc1ccc(CC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40918612 DMOLXTDVULATNN-DEOSSOPVSA-N 428.527 4.309 0 1 IIAF COc1ccc(-c2noc(NC(C)=O)c2-c2cc(OC)c(OC)c(OC)c2)cc1OC 45348072 IVOWPDZBBXJDCC-UHFFFAOYSA-N 428.441 4.010 0 1 IIAF Cc1cc(SCc2cn(-c3ccc(OC(F)(F)F)cc3)nn2)ccc1OCC(=O)O 53297807 OUAYRASVBYSYNZ-UHFFFAOYSA-N 439.415 4.230 0 1 IIAF C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@H]1c1cccnc1 103191565 PFDPPQZOUVJMBV-XYZCENFISA-N 446.743 4.115 0 1 IIAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3cnco3)c(F)c2)C2CC2)CC1 223644163 XCGNFSDHNRJTFD-UHFFFAOYSA-N 429.492 4.485 0 1 IIAF C[C@@H]1CN[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 255219055 HZPCRABPAIYDCJ-QFJXAUAASA-N 429.645 4.258 0 1 IIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)[C@H](O)CNC5)nc32)CC1 261138355 MPFWQMHHDIWYNG-AKCHCHLHSA-N 429.528 4.006 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)cc1 586951284 VXEBWRVMUJJWSS-UHFFFAOYSA-N 434.237 4.383 0 1 IIAF C[C@]1(c2cccc(N3CCNC3=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344831 NWQDRCDTKVRTBA-WIOPSUGQSA-N 432.451 4.335 0 1 IIAF O=C(O)c1cc([C@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587570379 KMQVXBXHQUHTCO-BWKNWUBXSA-N 445.402 4.463 0 1 IIAF COc1c(NC(=O)C(C)(C)C)ccnc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580610 SRZUZVSYFBYQAB-MBSDFSHPSA-N 448.475 4.483 0 1 IIAF O=C(O)c1ccc(N2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587583569 TVUUUJYUNHMCAO-OAQYLSRUSA-N 431.444 4.091 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3sc(C)nc3C)c(=O)c3ccccc23)c(O)c1 587669225 HBGIADGTLIDWKG-UHFFFAOYSA-N 448.548 4.377 0 1 IIAF CCOC(=O)COc1ccc(C)cc1[C@@]1(C)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962643557 XMACPMITMUMUKF-SSOJOUAXSA-N 427.541 4.094 0 1 IIAF Cc1nc2ccccn2c1[C@@]1(CSc2ccccc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962905449 PZGFHCSOHHNNDM-OFVILXPXSA-N 447.535 4.417 0 1 IIAF O=C1Nc2cc(F)c(Br)cc2[C@]12c1ccsc1CCN2Cc1cccnc1 962993408 BGUSTOGIKIGOSB-HXUWFJFHSA-N 444.329 4.299 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@@H](c3ccccc3OCc3ccc4c(c3)OCO4)c3cccc1c32 963020266 DYTSFEQLVYHURM-QUGAMOGWSA-N 428.488 4.137 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(C1(C)CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809780 YENJGHIXMVQTHO-AREMUKBSSA-N 432.520 4.468 0 1 IIAF C=CC(=O)Nc1ccc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2c1 1772601867 DYEJNTSLXASZEI-UHFFFAOYSA-N 437.459 4.498 0 1 IIAF COc1ccc2c(=O)n(C)c(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nc2c1 1857572852 XENPZBJDQVYEKB-UHFFFAOYSA-N 446.532 4.069 0 1 IIAF CCCCNC(=S)NC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857634428 FMHPHBNIRFEEGX-VZFJJVMASA-N 436.706 4.385 0 1 IIAF CN1c2ccccc2C(C)(C)[C@@]12CC(c1ccc(S(=O)(=O)N3CCCCC3)cc1)=NO2 8685597 UWWPDVSQXQIDCJ-DEOSSOPVSA-N 439.581 4.110 0 3 IIAF aggregator C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 8829758 WKQRMUACBRBLQV-IULGZIFLSA-N 426.465 4.393 0 3 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NCC(C)(C)CO 771016 PENYSNHRGKJQCA-UKILVPOCSA-N 446.547 4.465 0 1 IIAF COCCCN(C(=O)c1ccc(C)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487132 PFADKVUFNOUVPI-JOCHJYFZSA-N 438.568 4.478 0 1 IIAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@@H]1C(=O)NCCCN1CCCC1=O 4214920 UBZSSOKZZKCMPN-RPWUZVMVSA-N 443.588 4.228 0 1 IIAF Cc1ccc2c(c1)C(=O)N(c1ccc(C(=O)OCC(=O)c3ccc(C)c(C)c3)cc1)C2=O 28524660 KOXDKHBNFLTOQL-UHFFFAOYSA-N 427.456 4.452 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@@H]1N2C/C=C/I 28768130 YYCOWMQMXNLRHZ-GOOGKZTPSA-N 425.310 4.053 0 1 IIAF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@H]2C(=O)OCCc1ccc(Cl)cc1 36177040 YABFYZFAQGOUQI-MLNNCEHLSA-N 427.928 4.134 0 1 IIAF COc1ccc(Br)cc1[C@@H]1C(=O)Nc2cc(C(F)(F)F)ccc2[S@]1=O 40833649 OFEXVTGABWGWEY-PWECECGKSA-N 434.233 4.278 0 1 IIAF Brc1ccc(CN2CCN(c3nccc(NCc4ccccc4)n3)CC2)cc1 71329408 QZRDIODKZJHURZ-UHFFFAOYSA-N 438.373 4.173 0 1 IIAF CCCCNC(=O)c1cnc(NC2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143157 YICQNVSWDFKVQZ-UHFFFAOYSA-N 442.560 4.444 0 1 IIAF O=C(NCc1cn(Cc2ccc(F)cc2)nn1)Nc1ccc(C(=O)Nc2ccccc2)cc1 84668436 MBENVQQNSRWQTP-UHFFFAOYSA-N 444.470 4.040 0 1 IIAF Cc1ccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(/C=C/c3ccccc3)cc2)cc1 100106656 VXGMYAYZQKBELD-IRYQOARMSA-N 430.573 4.294 0 1 IIAF Cc1c(-c2ccc(=O)n(Cc3c(F)cccc3F)c2)c2cc(F)ccc2n1CC(=O)O 117016414 OKCSACASRDWOIB-UHFFFAOYSA-N 426.394 4.329 0 1 IIAF O=C(Nc1ccc(O[C@H]2CCCN(C(=O)C3CCCC3)C2)cc1)N1Cc2ccncc2C1 166045799 RFTDTIPBIAJBRY-QHCPKHFHSA-N 434.540 4.189 0 1 IIAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCc3ccc(Cl)cc3)ccc1-2 220178599 QSMXGALMGIQPTD-HXUWFJFHSA-N 438.911 4.257 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1CC[C@@H]2C[C@@H]3OC(=O)C(C)=C3[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@H]1C 257427195 GNUFDZISEWLEOG-UWKKYCQHSA-N 430.541 4.440 0 1 IIAF endogenous,in-man CCOC(=O)Cc1ccc2nc([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1 587114119 WELDZQOWYGFJQH-NRFANRHFSA-N 433.430 4.087 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587344247 MARYIYWDLIXZGN-RZPFDVGOSA-N 444.462 4.173 0 1 IIAF CN(C)/C=C1/CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515847 WGELRAIOEMWOIJ-QSOKOCCISA-N 426.557 4.356 0 1 IIAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587700451 BEEKLZYYKYRQEX-XLFHBGCDSA-N 448.258 4.195 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)cc(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587735147 WMXXFCSSOIGQAG-APBUJDDRSA-N 428.248 4.207 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)C2CCCCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587799841 UIUYVSRTZXCXFN-ASSNKEHSSA-N 440.353 4.420 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)OC(C)(C)C)(C2=COCCC2)N1 587834942 NLGUYSDJKNTMPP-MPBGBICISA-N 426.326 4.354 0 1 IIAF Clc1ccc(Cl)c(CN2CCN(c3nc4ccncc4nc3NC3CC3)CC2)c1 653670310 SOSOIWVDPXJQPS-UHFFFAOYSA-N 429.355 4.228 0 1 IIAF CCOC(=O)C[C@@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)NCCc2ccc(F)c(C)c21 962146277 NPKPRBZJPVTVLY-UUOWRZLLSA-N 434.552 4.075 0 1 IIAF C[C@]1(c2ccc(-c3ccc(C(=O)O)o3)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963236353 WOOVCANCZRQYTO-NBGIEHNGSA-N 428.444 4.055 0 1 IIAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)/C=C/c1cccnc1)CC2 1772586090 GKDVNABPRPCWGJ-WEVVVXLNSA-N 446.478 4.122 0 1 IIAF CN1Cc2c(C3=C[C@H]4CCC[C@@H](C3)N4CC(=O)O)[nH]c3nccc(c23)-c2cc(F)ccc21 1772650049 LJSMTFFPZQYGQR-SJORKVTESA-N 432.499 4.414 0 1 IIAF CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356617263 WKQRMUACBRBLQV-YADHBBJMSA-N 426.465 4.393 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 3958448 NYVRMMKNUGHYHK-QGZVFWFLSA-N 449.454 4.045 0 3 IIAF C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61926952 IYNVPFFWNWMLTC-HSZRJFAPSA-N 440.927 4.163 0 3 IIAF O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1)COc1ccccc1 1902491 SVHBNKXDBOOIMT-QFIPXVFZSA-N 439.556 4.207 0 1 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4049799 KLNFQYJTNAANDZ-ZCYQVOJMSA-N 433.552 4.031 0 1 IIAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC(=O)O 13863463 HTBYRUMURVKPFJ-RBUKOAKNSA-N 426.513 4.010 0 1 IIAF N[C@H](CC1CCCCC1)[P@](=O)(O)C/C(=C/c1ccc(Br)cc1)C(=O)O 27182982 UUKCZAOMOHMMFV-MJSCBBHESA-N 430.279 4.443 0 1 IIAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(N2CCN(C3CCCCC3)CC2)c1F 29555122 YEYGQZHCFUOWLX-UHFFFAOYSA-N 429.515 4.199 0 1 IIAF COc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1 29559926 YWPWTUFGPHTUPP-UHFFFAOYSA-N 442.431 4.214 0 1 IIAF COc1ccccc1N1CCN(CCN(C(=O)[C@H]2CC3CCC2CC3)c2ccccn2)CC1 31996540 IWDYXAYEWGSTCY-VNXZQDSDSA-N 448.611 4.072 0 1 IIAF O=C([C@H]1CC(=O)N(C2CCCCC2)C1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 35015278 FKGIOHPOLSTVMZ-FQEVSTJZSA-N 443.591 4.082 0 1 IIAF COc1ccc(-c2c(-c3cc(OC)c(OC)c(OC)c3)noc2NC(C)=O)cc1OC 45349384 QUVBLFLJHAZMDM-UHFFFAOYSA-N 428.441 4.010 0 1 IIAF Cc1cccc(NC(=S)NC(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)c1 71281008 ZBWULCFXXKKPPJ-UHFFFAOYSA-N 444.516 4.243 0 1 IIAF CNC(=O)c1cc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)ccn1 72174955 UZXQEPVIDUBMKH-UHFFFAOYSA-N 433.489 4.188 0 1 IIAF COc1cc2nc(NCCCCO)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82128160 LPBCXXRMAGZVGY-UHFFFAOYSA-N 430.936 4.139 0 1 IIAF CN1CCC[C@@H]1CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 95556574 TYFNXKAGLYTLIQ-RHTHQAGFSA-N 425.529 4.125 0 1 IIAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(Cc5cc(OC)cc(OC)c5)C[C@@H]3N4)cc2)cc1 100106739 YPLQICBDQSJPHH-UQWUFBTJSA-N 430.548 4.319 0 1 IIAF COc1cc(Cl)cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1 142329734 JVRIWRKXPOAHCW-RUDMXATFSA-N 428.897 4.228 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@@H](NC)CC2 142588398 NVPDSQKXSRXYON-RPWUZVMVSA-N 449.060 4.463 0 1 IIAF CN[C@@H](C)C(=O)Nc1ccc2c(n1)O[C@](C)(C1CCCC1)C(=O)N2c1cccc(Cl)c1 143201361 FNZAQTFFAODKPS-LFVRLGFBSA-N 442.947 4.287 0 1 IIAF O=C(Nc1ccc(C2=CCN(C(=O)C3CCOCC3)CC2)cc1)N1Cc2ccccc2C1 167461157 AHWHGAORQSDIHU-UHFFFAOYSA-N 431.536 4.277 0 1 IIAF O=C(O)[C@H]1CC[C@@H](OC2CCN(c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)CC2)CC1 299831632 FFEXMHIYYSEWRO-RHNCMZPLSA-N 438.503 4.393 0 1 IIAF Cc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1C 586950316 UMIZXUZAUGQEKC-UHFFFAOYSA-N 435.505 4.419 0 1 IIAF O=S(=O)(O)c1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1 587002622 XQUOJYNKTFYBLO-UHFFFAOYSA-N 433.283 4.304 0 1 IIAF CN1CCN(c2ccc3nc(COc4ccccc4C4SCCS4)[nH]c3c2)CC1 587042220 BBWTYOGVNCXRFZ-UHFFFAOYSA-N 426.611 4.372 0 1 IIAF FC(F)COc1cccc(-c2nc3c(Br)ncc(Br)c3[nH]2)n1 587123382 ISPCULJLCLMEAW-UHFFFAOYSA-N 434.038 4.189 0 1 IIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cnccc5[nH]4)c3n2)cnn1C 587130376 SUXIEWQLPIZCHB-UHFFFAOYSA-N 434.454 4.275 0 1 IIAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3nc(Br)c[nH]c-3n2)c1 587147158 IYPGUGLKVVWCCP-UHFFFAOYSA-N 443.232 4.247 0 1 IIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(F)c4[nH]2)cn3C2CC2)CC1 587172864 NUBWTRIUFGNHPE-UHFFFAOYSA-N 449.505 4.300 0 1 IIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587230990 KYQNVNGSMNDVEA-GHMZBOCLSA-N 448.283 4.381 0 1 IIAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2ccc(F)c(Br)c2[nH]1 587260321 VATQABXDHIFVIU-AWEZNQCLSA-N 435.297 4.171 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(C)n(-c4nccc(C(F)(F)F)n4)c1C)[C@@H](C2)C3=O 587421471 LDRLCSHFUBXDMG-MGPUTAFESA-N 429.398 4.400 0 1 IIAF CCOC(=O)COc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594534 LPVKJPZOEZLAPZ-WIOPSUGQSA-N 434.444 4.211 0 1 IIAF O=C(c1ccn(COc2ccc(Cl)cc2Cl)n1)n1ncc2ccc(Cl)cc2c1=O 587650883 GQXLEHCDIHBNEJ-UHFFFAOYSA-N 449.681 4.278 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCC(=O)N2CCCC2)N1 587765549 JXDZOEADWRKFGQ-JLCFBVMHSA-N 447.348 4.213 0 1 IIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(C)nccc2[nH]1 587788241 SJDAHACPIFVLSF-UHFFFAOYSA-N 435.436 4.240 0 1 IIAF CCOC(=O)COc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587789996 DPKGKHFPTNYAFH-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]nc2-c2ccc3c(c2)OCCO3)N1 587798060 UGJIEZUWVDGNFZ-WIUDPPPLSA-N 444.304 4.373 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(CC(=O)c2ccccc2)N1 587826506 HQLNNCPGJQULIS-YEJXKQKISA-N 434.305 4.456 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N3CCOCC3)s2)N1 587849618 UNPFJVBEBBFTRM-BLVKFPJESA-N 425.367 4.284 0 1 IIAF Cc1cc(Br)cc2c1NC(=O)[C@]21c2ccsc2CCN1Cc1cccn1C 962398343 MYDRDNHCZFVBQX-NRFANRHFSA-N 442.382 4.412 0 1 IIAF COc1cc(OC)c([C@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1Br 962623659 LLNXMHVVFAYXSF-XUSGNXJCSA-N 436.346 4.449 0 1 IIAF CC(=O)c1ccc2c(c1)[C@@H](COc1ccccc1F)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634416 VNRDNKLANBMZOV-VQTJNVASSA-N 443.471 4.395 0 1 IIAF CC[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962731431 RTAAMKZRPXSUQG-LDBYXDLTSA-N 426.479 4.337 0 1 IIAF O=C1OCC[C@H]1Oc1cccc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1 962947897 CRMNIPTWKAMKMH-NHCUHLMSSA-N 447.453 4.141 0 1 IIAF COc1cc2c(cc1OC)[C@@](C)(C1=CCC[C@@H]3CC[C@H]1N3)N(C(=O)c1ccccc1N)CC2 963137176 GMIKKGQXIHUUHK-KLNWILNISA-N 447.579 4.041 0 1 IIAF O=c1nc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)c(OCc3ccccn3)ccc12 1772599859 RUJSCFRRHHIBGA-UHFFFAOYSA-N 449.894 4.319 0 1 IIAF COCC1CCN(c2c(S(=O)(=O)c3ccc(F)cc3)cnc3cc(F)ccc23)CC1 1772638311 JDUOGFYCIMIZQW-UHFFFAOYSA-N 432.492 4.209 0 1 IIAF Oc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)[C@@]12CC[C@H]1[C@H]3[C@@H](CN1Cc1ccccc1)O2 1772639623 SQPDBQGHMSONLQ-XYDZEHMXSA-N 442.603 4.102 0 1 IIAF Cc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1 1772656717 RNQZZJGFWUFCFM-UHFFFAOYSA-N 444.985 4.085 0 1 IIAF CN(C)CCCN=c1[nH]c(/C=C/c2ccc(F)cc2)nc2c(Br)cccc12 1857544770 MEWJPTSCKYAYHH-FMIVXFBMSA-N 429.337 4.487 0 1 IIAF O=C(NCCOc1nc(N2CCCC2)nc2ccccc12)c1ccc(C(F)(F)F)cc1 1911579181 NIWQVYQQKDQWLF-UHFFFAOYSA-N 430.430 4.058 0 1 IIAF CC1=CC[C@@H]2[C@H](C=C(C)[C@@H]3[C@@H]2[C@H](O)[C@H](C=CC=CC(=O)O)O[C@@H]2[C@@H](C)CCO[C@]32C)C1 2356722775 PGBJDDGVFZUUMK-WKBVIWOTSA-N 428.569 4.292 0 1 IIAF COC(=O)C1=NN2c3ccccc3CN([C@@H](C)c3ccccc3)C(=O)[C@@H]2[C@H]1c1ccccc1 6040254 YIZDAMGHIYYQGL-WYRQLCSISA-N 439.515 4.291 0 1 IIAF CSCC[C@H](NC(=O)c1ccc(CCc2c[nH]cn2)cc1-c1ccccc1C)C(=O)O 27765803 VUSLWIIXXJGJJI-QFIPXVFZSA-N 437.565 4.106 0 1 IIAF CN1CCN(Cc2ccc(-c3cc(NCCN4CCCC4)c4ccccc4n3)cc2)CC1 28244961 NDTYASFBSVRPEU-UHFFFAOYSA-N 429.612 4.157 0 1 IIAF CN1C(=O)CSc2ccc([C@@H](Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc21 28530519 KAVVAOMJOKJIGQ-GOSISDBHSA-N 427.913 4.203 0 1 IIAF COc1cccc([C@](O)(c2cc(Br)ccc2OC)[C@H]2CC3CCN2CC3)c1 29489424 YFYHBWXMQTUMJS-YADHBBJMSA-N 432.358 4.187 0 1 IIAF COc1cc(OC)c(OC)cc1CCc1cn(Cc2ccccc2)c2nc(N)nc(C)c12 34875810 OWNGEEWYGFANOW-UHFFFAOYSA-N 432.524 4.181 0 1 IIAF Cc1cccc2c1c(Cc1nn([C@H](C(=O)O)c3ccccc3)c(=O)c3ccccc13)cn2C 68198720 UAYYAAIBVQDTIU-VWLOTQADSA-N 437.499 4.461 0 1 IIAF CCc1cc(=O)c2ccc(OC(C)C)c(COC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c2o1 72116990 ASAFOIKMKDTOTP-LOSJGSFVSA-N 442.508 4.308 0 1 IIAF CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C5=C[C@@](O)(CO)OC5=O)CC[C@]4(C)C3=CC[C@@H]12 72124894 DKUCZRZGAXYSEA-IKSLVJHTSA-N 442.596 4.325 0 1 IIAF in-vitro CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)NCCC2=CCCCC2)cs1 82070561 ALGQINMMAPTXCO-MRXNPFEDSA-N 427.570 4.334 0 1 IIAF CC1(C)C[C@@H](NCCc2ccccc2F)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 82177816 BDIDIZMDXDOICD-DENIHFKCSA-N 426.532 4.169 0 1 IIAF O=C(c1ccc(F)cc1Cl)N1CCn2c(nc(C(F)(F)F)c2Br)C1 95565108 LHEMYKNBSMMNCR-UHFFFAOYSA-N 426.595 4.113 0 1 IIAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)[C@@H]1CCCc2ccccc21 148523474 DSRJPWBDDWBNOS-FQRUVTKNSA-N 448.588 4.495 0 1 IIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3Cc3c(O)n(Cc4ccccc4)c(=O)n32)cc1 169717784 WOKFAYOCMCXTIU-RUZDIDTESA-N 437.499 4.436 0 1 IIAF COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)cc1-c1cccc(C(C)=O)c1 261154276 PPBXXGUUTHMKAF-QFIPXVFZSA-N 432.476 4.214 0 1 IIAF COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@H](C)C(=O)O)cc(O)c3c(=O)c2O)cc1 473086171 AZBOYPBZFLESJY-CYBMUJFWSA-N 440.448 4.240 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586938265 PSXFNSSOXQCCBC-INIZCTEOSA-N 443.859 4.213 0 1 IIAF Cc1onc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)c1COc1ccc(Cl)cc1 587078039 FTGABUQULWSHNH-UHFFFAOYSA-N 446.916 4.009 0 1 IIAF COC(=O)c1cccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c12 587157218 JDIVGGDBAOQBHD-UHFFFAOYSA-N 445.248 4.086 0 1 IIAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(F)cc4[nH]2)cn3C2CC2)C1 587173488 XHAOKPWKWLAGLX-HNNXBMFYSA-N 449.505 4.476 0 1 IIAF COc1cc2nc(-c3cc(I)c(N)cc3OC)[nH]c2cc1Cl 587179044 CRFCYHFJNCMQOF-UHFFFAOYSA-N 429.645 4.087 0 1 IIAF C=CN1CC[C@H]([C@]2(c3ccccn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587337848 BSCANVLJQJRTSP-AMZDPNTKSA-N 444.462 4.173 0 1 IIAF COc1cc2c3c(c1)O[C@H]([C@@H]1COC4(CCCCC4)N1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587434735 AEIWZXFPUYYVEF-FIKGOQFSSA-N 429.513 4.108 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cncc(I)c1 587567956 GDIGJIZVTUCGMC-QFBILLFUSA-N 445.212 4.095 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587594604 OYLQPKIDDDAKIQ-OUIFVKKZSA-N 430.456 4.375 0 1 IIAF CCn1cc(Br)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587683552 NVPWEZMBWSUMFW-ABKXIKBNSA-N 431.147 4.365 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(Cc3ccccc3)C(=O)C23CC3)N1 587762331 SMIDLSABYQVVTP-JLCFBVMHSA-N 429.333 4.140 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587772599 IDLYWNCMEZKDDG-LWYAKFDTSA-N 439.369 4.451 0 1 IIAF CCOC(=O)C[C@]1(c2ccccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811369 ZLYRKBRRTJBCBK-YEJXKQKISA-N 436.321 4.328 0 1 IIAF COc1cc2c(cc1OC)[C@@](C)(c1nnn(Cc3ccc(Cl)cc3)c1C)N(C)[C@@H](C)C2 962629674 PPWSKTVULOHKFA-OWJWWREXSA-N 440.975 4.445 0 1 IIAF COCCCOc1ccc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1Br 963030320 NIVXZPXKHBCWDF-QRQCRPRQSA-N 445.357 4.007 0 1 IIAF COc1ccc(C[C@H](C)[C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963150702 SAATWXTUBMTEJM-KKXDTOCCSA-N 432.542 4.318 0 1 IIAF O=C(O)c1cc(F)c([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(F)c1 963182183 NHLIPAPWRXJIPX-ABAIWWIYSA-N 435.732 4.024 0 1 IIAF CC(C)(C)OC(=O)NC1(C[C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)CCCC1 963225186 CUCGZFCGUFKQGE-WOJBJXKFSA-N 425.529 4.102 0 1 IIAF CC(=O)c1c(C)c2cnc(N[C@@H]3CCCCN3c3cccnc3)nc2n(C2CCCC2)c1=O 1772630488 YQYGCYQOZVFSJI-NRFANRHFSA-N 446.555 4.241 0 1 IIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(CCN)cc3)cc2NC(=N)C1 1772631278 XHNSWZIQQQPSKQ-UHFFFAOYSA-N 447.583 4.265 0 1 IIAF Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CCO)CCCC5)n3)cc2F)cn1 1857556527 IGNYKIASWMDUSB-UHFFFAOYSA-N 438.532 4.255 0 1 IIAF CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356411667 WHCOCCNOFIUMOT-QRBKGKMJSA-N 434.661 4.445 0 1 IIAF Cc1ccc2c(c1)-c1c(c(=O)n(Cc3ccc(F)cc3)c3nnnn13)C1(CCCCC1)C2 199229987 JSPDDPUNOPBUHD-UHFFFAOYSA-N 429.499 4.207 0 3 IIAF CCN(CC)C(=O)Nc1sc2c(c1C(=O)c1ccccc1Cl)CCN(C(C)=O)C2 591494 UEQGOSNQKSHASS-UHFFFAOYSA-N 433.961 4.411 0 1 IIAF CCOC(=O)C[C@H](NS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C)c1ccc(C)cc1 8831144 AQGBTEPRGSLZEK-FQEVSTJZSA-N 442.537 4.240 0 1 IIAF CC(C)(C)c1ccc(CNC(=S)NC(C)(C)c2ccc(NS(C)(=O)=O)cc2)cc1 14973337 CSHXFHRIJXGCPS-UHFFFAOYSA-N 433.643 4.255 0 1 IIAF in-vitro O=C(NCCc1ccccc1F)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15969724 FIIFQBSUHBELJN-ILBGXUMGSA-N 439.490 4.136 0 1 IIAF biogenic COc1ccc([C@@H]2Sc3cc(Cl)c(Cl)cc3N(CCN(C)C)C(=O)[C@H]2O)cc1 27743992 LVUOVZMYEDGNTJ-OALUTQOASA-N 441.380 4.105 0 1 IIAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCc1cccnc1 28526100 LAASPRZCSGRTBU-SNLAVWLJSA-N 428.536 4.010 0 1 IIAF O=C1NCc2ccc3c(c21)C[C@@H](N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 45375123 YJQYGQPSFWVGBA-HXUWFJFHSA-N 433.527 4.199 0 1 IIAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)N3CCCCC3)C2)cs1 82088023 FPNILYHACYNYKS-QGZVFWFLSA-N 427.570 4.074 0 1 IIAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(NC2CCCC2)nc1-c1ccc(F)cc1 82139702 LQJBJRQOPBZFOS-UHFFFAOYSA-N 434.471 4.296 0 1 IIAF CC[C@H](C)NC(=O)c1cnc(NC2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144176 SMRYBZAOEHNBJD-AWEZNQCLSA-N 428.533 4.052 0 1 IIAF COc1ccc2cc1-c1cc(ccc1OC)[C@@H]1C[C@@H](O)C[C@@H]3CCC[C@H](C[C@H](O)CC2)N31 85511838 VGYYIDCLTXFNGW-SDPNRYTFSA-N 437.580 4.487 0 1 IIAF biogenic,in-vitro FC(F)(F)c1ccc(-c2cccn3nc(Cc4cnn(CCN5CCCC5)c4)nc23)cc1 96169735 LXJZJTNEVKGTOX-UHFFFAOYSA-N 440.473 4.298 0 1 IIAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 100286600 KVVXQUJHCVODME-OALUTQOASA-N 443.286 4.442 0 1 IIAF Cc1nn(CC(F)(F)F)c(CSC2=NOC(C)(C)C2)c1I 103220291 WNRXAIMNYQGYOI-UHFFFAOYSA-N 433.237 4.104 0 1 IIAF O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccccn2)c(-c2ccc(Cl)cc2)c1 103247987 FEFCEQBFPNAQNT-FGZHOGPDSA-N 437.927 4.409 0 1 IIAF Cc1nc(C(=O)N2C[C@@H]3[C@@H](C2)CN3c2cnc3ccccc3n2)c(-c2ccccc2F)s1 116826590 GQWQSRXZJIQFPF-MGPUTAFESA-N 445.523 4.162 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)cc1 586950860 OKDAXJZLOPPUQS-UHFFFAOYSA-N 434.237 4.383 0 1 IIAF CCOC(=O)CCCC(=O)NCCc1cnc2c(C)ccc3c2c1-c1ccccc1C3=O 586996182 NEPSDCCAJMVCCG-UHFFFAOYSA-N 430.504 4.147 0 1 IIAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3c(Br)ccnc3[nH]2)cs1 587019166 JFMRCHUDQLATHE-UHFFFAOYSA-N 429.303 4.412 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3ccccc3OCc3cscn3)nc-2[nH]1 587028861 ALIXYHBQVVRPCF-UHFFFAOYSA-N 430.493 4.325 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cccc(C(=O)OC)c3[nH]2)c1 587051581 YRWOENZMJMXQMN-KHPPLWFESA-N 440.887 4.393 0 1 IIAF FC(F)c1c(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cnc2ncnn12 587127872 CEXSQSPFFITTST-UHFFFAOYSA-N 433.138 4.387 0 1 IIAF COc1ccc(-c2ccc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c(F)c2)c(F)c1 587150300 CDCJIODIIZFFFG-UHFFFAOYSA-N 443.475 4.434 0 1 IIAF COc1nccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c12 587219307 NXTNNCBLHPPQDT-KRWDZBQOSA-N 440.500 4.056 0 1 IIAF COC(=O)c1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587587483 GSBIHJZXAOASLZ-NVQXNPDNSA-N 441.439 4.412 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594529 MSCQFDYNXDIOEG-IEJSTOHGSA-N 437.492 4.370 0 1 IIAF C[C@@]1(COc2ccc3ccc(=O)oc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607120 GFUMFJFSDCLNTC-DHLKQENFSA-N 430.412 4.298 0 1 IIAF COc1ccc(O[C@@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587657310 YDHZWPRGHUDQTM-AWEZNQCLSA-N 436.414 4.458 0 1 IIAF CCOC(=O)C(C)(C)[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587700335 AQURJJNPZCHVRB-XXFAHNHDSA-N 426.248 4.469 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc(F)c(F)c2)(C(=O)O)N1 587724278 GPCZQOWDVPDGST-NSEXXYHESA-N 426.232 4.394 0 1 IIAF COC(=O)Cn1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587757501 ODJXDNFQFKAJNJ-QKVFXAPYSA-N 431.305 4.340 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)N(C(=O)OC(C)(C)C)C2(C)C)N1 587759859 HRVFSQSLAIUNDP-GIPWTMENSA-N 441.341 4.264 0 1 IIAF COc1cc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc(OC)c1O 587785109 LPJIPLRKSUQDDD-UHFFFAOYSA-N 428.080 4.478 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)CCC(=O)O)(c2ccccc2)N1 587828674 PHFVOERKEUQLEF-LRTDBIEQSA-N 434.305 4.190 0 1 IIAF COc1ccc2c(c1OC)[C@H](c1nonc1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672440 JJUPOIMXQHPUNE-LJQANCHMSA-N 447.413 4.202 0 1 IIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](Cc2sccc2Br)(c2ccco2)N1 962903186 WBVLDFOUHZUCBJ-HNAYVOBHSA-N 436.302 4.328 0 1 IIAF CC(C)c1nn(C)c2c1[C@](Cc1ccc(N3CCOCC3)cc1)(c1ccccc1)NCC2 962917002 YDUYTLGRGWEKSW-MHZLTWQESA-N 430.596 4.012 0 1 IIAF CC(C)(C)OC(=O)N1CCO[C@H]([C@]2(C)c3ccsc3CCN2Cc2cccnc2)C1 963018665 XMOZQKARERVRJQ-REWPJTCUSA-N 429.586 4.053 0 1 IIAF C[C@@H](CC=C[C@@H](C)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356478069 QSXDPPCWQOXDPP-DUSRJPQISA-N 448.644 4.251 0 1 IIAF C[C@@H]1O[C@H](OCCCCCCCCC(=O)O)[C@@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12 2356596425 LAOIIVMDNNIKFB-LXGSUHORSA-N 447.528 4.021 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)c4ccncc4)C=C3C)[nH]c2n1 2356683193 KOFAJNCEGANBRE-ZCNNSNEGSA-N 433.556 4.189 0 1 IIAF COc1cccc(C=CC=CC=CC=CC=CC=CC(=O)NCCC(=O)O)c1NC(C)=O 2356700513 QXCDSLJZTKLCGM-UHFFFAOYSA-N 436.508 4.039 0 1 IIAF Cn1c(=O)c2cc(NC(=S)NCc3ccccc3F)ccc2n1Cc1ccc(F)cc1 61897925 BBWYKEPLDKQCFE-UHFFFAOYSA-N 438.503 4.153 0 3 IIAF O=C(O)CCCSCCN1C(=O)CCC[C@@H]1CC[C@@H](O)c1ccc(C(F)(F)F)o1 3962430 SKOHCURJIZFDJS-ZIAGYGMSSA-N 437.480 4.091 0 1 IIAF C[C@@H]1CCCN(C(=O)[C@H]2CC(=O)c3sc(NC(=O)c4c(F)cccc4Cl)nc3C2)C1 12056916 KHEKGYXQJFHRQB-VXGBXAGGSA-N 449.935 4.192 0 1 IIAF O=C(NCCCN1CCC(O)(c2ccccc2)CC1)C(c1ccccc1)c1ccccc1 13755526 UEURMMMQAZIFAN-UHFFFAOYSA-N 428.576 4.308 0 1 IIAF COc1cccc2c1C[C@]1(CCCCN1CCCCNC(=O)c1ccc(F)cc1)CO2 13759921 ZEVJZQFRPPUZBU-RUZDIDTESA-N 426.532 4.204 0 1 IIAF O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@@H]1COc2cc3ccccc3cc2O1 26024802 OFSGHWHEMBRMFA-OAQYLSRUSA-N 436.552 4.059 0 1 IIAF O=C(O)CC/C=C\C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1c1ccccc1O 27092830 KODODMNPRKPEJH-GHNNSANDSA-N 449.956 4.261 0 1 IIAF O=C1NCN(c2ccccc2)C12CCN(C(c1cccc(F)c1)c1cccc(F)c1)CC2 28886214 YZNPTLIZBFIOBW-UHFFFAOYSA-N 433.502 4.483 0 1 IIAF CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N(CC)CC)cc1 40919216 GGNLYTMMLGWDCJ-UHFFFAOYSA-N 432.542 4.051 0 1 IIAF CCn1c(=O)n([C@H]2CCCN(c3cc(-c4cc5ccccc5o4)ncn3)C2)c2ncccc21 71318532 XOQXUCUTFBBSGW-SFHVURJKSA-N 440.507 4.263 0 1 IIAF COc1cc2nc(NCCCCCO)nc(NCc3c(F)cccc3F)c2cc1OC 82129170 QVCIRYFIMZVPJT-UHFFFAOYSA-N 432.471 4.112 0 1 IIAF Cc1ccc(C(=O)NC2(C)COC2)cc1-c1ccc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2c1 144327785 ZZGWUOONBJAZLX-RTWAWAEBSA-N 433.483 4.025 0 1 IIAF COc1ccccc1CCN(C(=O)c1ccc(CN2C[C@H]3CCC[C@H]2C3)cc1)[C@@H]1CCNC1 169355655 QAPWXKPJZPOITM-UCGXPXSYSA-N 447.623 4.116 0 1 IIAF CCOC(=O)[C@]1(O)C(=O)c2c(cc(C)c(Br)c2O)[C@H]2[C@@H](C(C)C)CC[C@]21C 211343716 NPRIGBNLHQGNEN-SFHVWHCOSA-N 439.346 4.110 0 1 IIAF CC[C@H](C)Nc1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1Cl 261102309 GPOGPJNJVNUJIM-YZVOILCLSA-N 431.968 4.195 0 1 IIAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(Br)c(C)c(C)c3[nH]2)cc1 586941200 RARZMZMWUPWDNE-HJWRWDBZSA-N 434.359 4.341 0 1 IIAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1CCCCC1 587397245 YRZJZPGSRSEQEB-JOCHJYFZSA-N 438.524 4.074 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cc4c(cc3nc2O)OCCO4)N1 587777281 GMNYDKSOYUMXKV-WVDJIFEKSA-N 445.288 4.237 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(Cl)cc2)N1 587852250 ZGMSTNLCAZJCDV-ADLMAVQZSA-N 446.769 4.064 0 1 IIAF O=C(NC(=O)c1c(O)cccc1O)N[C@@H]1c2ccccc2-c2cc(C(F)(F)F)ccc21 653803769 XKUOFCRCOXMEPO-LJQANCHMSA-N 428.366 4.326 0 1 IIAF COc1cccc2c3c(cnc12)CCN[C@H]3c1nc(N(C)C)n(-c2ccccc2)c1Cl 963049197 VPXFBHLIFXAMRC-OAQYLSRUSA-N 433.943 4.384 0 1 IIAF CCOc1cc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)cc(Cl)c1OCC(N)=O 963115019 YWNLMQVPYRRXNA-SFHVURJKSA-N 429.731 4.145 0 1 IIAF CCc1nc2cccc([C@]3(C)c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)c2o1 963146673 NKQCMIIRRVIQGA-OYHNWAKOSA-N 443.525 4.357 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1c(O)[nH]c2cc(Cl)ccc12 963152378 UTGKQYWRMQPATL-ZFWWWQNUSA-N 449.916 4.319 0 1 IIAF O=C1C[C@H](c2ccco2)C[C@@]2(C1)N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963187339 CYLXGCVJXHLTHQ-SZEPBZDZSA-N 427.806 4.283 0 1 IIAF C[C@@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)NC1=N 1772645108 NGGJLXQTUJENAA-QZTJIDSGSA-N 445.367 4.355 0 1 IIAF CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OCC(C)(C)O)c(C)c1 1857549837 FOVIJFDLUANMTH-QFIPXVFZSA-N 430.585 4.291 0 1 IIAF CCCOCC1=C(C(=O)OCC)[C@@H](c2ccc(F)cc2Cl)N=C(c2nccs2)N1 1857758803 PBRYCBUQBVUOGH-QGZVFWFLSA-N 437.924 4.271 0 1 IIAF CC1=C[C@](C)(O)[C@H](C(C)=CC=CC=CC=C[C@]2(C)[C@H]3OC(=O)[C@@]2(C)C(=O)[C@@H]3C)O[C@H]1C 2356719898 KSCZOENBBUGNJI-NEXZUTPWSA-N 426.553 4.243 0 1 IIAF COc1ccc(OC)c(NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)c1 61926047 ZCEWGZNGUYQKFK-OAQYLSRUSA-N 437.323 4.183 0 3 IIAF CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 3802538 CZHGSNWZXTVGFC-HWAFPMIVSA-N 436.589 4.069 0 1 IIAF CCOc1cc2ncnc(Nc3cccc(-c4csc(C(N)=O)n4)c3)c2cc1OCC 13490784 JDHKWXHVXJDOJD-UHFFFAOYSA-N 435.509 4.393 0 1 IIAF CO[C@]12C=C[C@]34C[C@@]1(C)C(c1ccccc1)=N[C@H]2[C@@]31CCN(C)[C@@H]4Cc2ccc(O)cc21 26745696 DIWFHEYPDQRWTR-QPGYYNCLSA-N 426.560 4.113 0 1 IIAF C[C@H]1S[C@@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CO)C(=O)O)C1=O 27844133 FQVBYEKUPFYFAA-RFVSGWPVSA-N 429.538 4.184 0 1 IIAF Nc1ccc(S(=O)(=O)n2cc([C@H]3CCN(Cc4ccccc4)C3)c3ccccc32)cc1 28526108 WABXECNSEHBCHO-FQEVSTJZSA-N 431.561 4.450 0 1 IIAF CC(C)c1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28768882 GNFABGNHHHWVSP-QGZVFWFLSA-N 435.973 4.316 0 1 IIAF COc1cc(OC)c(CCC(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br 29321264 FAOBZURMNWCBCB-UHFFFAOYSA-N 439.302 4.308 0 1 IIAF O=C(c1c(Oc2cccc(F)c2F)n(-c2ccccc2)c2cccnc12)N1CCNCC1 72183203 KFTUBWMKGILUGV-UHFFFAOYSA-N 434.446 4.141 0 1 IIAF O=C(NCC1CCCCC1)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1 82141951 UPUSWDXGORIBHE-UHFFFAOYSA-N 434.496 4.388 0 1 IIAF N=C(N)c1ccc2nc(-c3cccnc3-c3nc4ccc(C(=N)N)cc4s3)sc2c1 84652417 OQGHIWLWVANJEV-UHFFFAOYSA-N 429.534 4.203 0 1 IIAF O=C(Nc1ccc(OCCCCN2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2 84653261 PBBDXSHCVQRXHH-UHFFFAOYSA-N 427.589 4.268 0 1 IIAF CCc1c(C)nc2c(CC(=O)N(CC)CC)c(-c3ccc(OCCF)cc3)nn2c1C 95589632 ISUSDBGNIVURMM-UHFFFAOYSA-N 426.536 4.335 0 1 IIAF CCOC(=O)[C@@H](C)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1 103195324 OHACCMNOCKGYOU-SSDOTTSWSA-N 448.904 4.044 0 1 IIAF CC(C)[C@@H](CCc1ccc2c(c1)OCCCO2)NC(=O)[C@H]1CCN(Cc2ccccc2)C1 114099029 UXAKXWYQKQCQIX-BJKOFHAPSA-N 436.596 4.443 0 1 IIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@H]2C[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1 169349993 RGLDKHJQEQZABE-XAKZCVKDSA-N 438.442 4.290 0 1 IIAF CCOc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 169691843 KJRGLRRZBLODLA-MSOLQXFVSA-N 436.445 4.037 0 1 IIAF COC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709706 MHSOFDZKCQITED-RIFZZMRRSA-N 447.482 4.190 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2noc(-c3ccc(Cl)cc3)n2)n1 205156317 VNCZODINPSDRIC-SWLSCSKDSA-N 428.880 4.334 0 1 IIAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(ncn2-c2ccccc2)[C@H]1CO 218359468 RDAVMUBQMLODDD-QGZVFWFLSA-N 435.833 4.276 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)[nH]c2c1 586884915 KCINXLOVPZNURM-OWCLPIDISA-N 437.521 4.011 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3nc(Br)c[nH]c-3n2)C[C@H]2CCCC[C@H]21 587026882 MRLGMUIPGJJNBF-MCIONIFRSA-N 446.374 4.203 0 1 IIAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2c(Br)cnc(Br)c2[nH]1 587052632 FKDUHLGRAIGARB-SECBINFHSA-N 446.530 4.084 0 1 IIAF FC(F)(F)c1nn(CCc2nc3c(Cl)cnc(Cl)c3[nH]2)cc1Br 587117820 GWWDARMDADZZCK-UHFFFAOYSA-N 429.027 4.485 0 1 IIAF Cc1nccc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc12 587173501 XQWBHZRZRNFKQL-HNNXBMFYSA-N 446.530 4.040 0 1 IIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(O)cc2[nH]1)OCc1ccccc1 587203169 IZVLVRTUCDICPG-JOCHJYFZSA-N 445.475 4.370 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)CCC(O)CC1 587237763 WECXFXCBXQHGKY-UHFFFAOYSA-N 435.524 4.449 0 1 IIAF C[C@@]1(c2cccc(N3CCNC3=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344824 NWQDRCDTKVRTBA-DHLKQENFSA-N 432.451 4.335 0 1 IIAF C[C@]1(CS(=O)(=O)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360336 MSZJYEMMTFTXEH-JTHBVZDNSA-N 426.465 4.123 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(CC)c2ccc(Br)cc21 587459517 XRGSWHYLHRBMIG-OAQYLSRUSA-N 430.298 4.334 0 1 IIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515845 WGCQEKOWBUJVCZ-UQBPGWFLSA-N 443.540 4.090 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@@H](F)C1 587567030 BLMLJXGLZXIRIG-IXFSTUDKSA-N 429.444 4.072 0 1 IIAF CCC[C@@]1(c2cc3c(cc2N)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579816 QOOINJSMRSOWGE-RDGATRHJSA-N 433.460 4.403 0 1 IIAF COc1ccc(Cl)c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1 587654668 YBFKCCMEAWDRRQ-UHFFFAOYSA-N 427.794 4.087 0 1 IIAF Cc1nn([C@@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1Cl 587656375 YNIIQEPHBAGAFN-LBPRGKRZSA-N 428.826 4.401 0 1 IIAF COc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1O[C@H](C)C(=O)O 587790228 GNMQNADKFMJUNJ-YRUZYCQGSA-N 438.293 4.072 0 1 IIAF O=C1[C@@H]2CN(Cc3ccccc3)C[C@H]2CN1c1cccc2c1cnn2-c1ccccc1F 653850822 MNFGXJGJVQMIQT-PZJWPPBQSA-N 426.495 4.259 0 1 IIAF Cc1cc(C)c(-n2cccn2)c([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1 962691271 BYCWJFFMOVNSDK-RBUKOAKNSA-N 433.405 4.335 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1nccn1C(C)C)N2C(=O)OC(C)(C)C 962711482 PJSSEBHWCIZWJU-NTKDMRAZSA-N 443.519 4.344 0 1 IIAF CCOC(=O)C[C@@]1(c2cccc(OC)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962723241 ZZSAHBZCYOBNOV-HOYKHHGWSA-N 429.557 4.395 0 1 IIAF COc1cccc([C@]2(c3cccc(C(F)(F)F)c3)N[C@H](C(=O)O)Cc3cc(F)ccc32)n1 962762408 IYPPQQMCQQLYOV-PGRDOPGGSA-N 446.400 4.139 0 1 IIAF CC(C)c1nn(C)c2c1[C@@]([C@@H](Oc1ccc(Cl)cc1)n1cncn1)(C(C)(C)C)NCC2 962923935 ZKXHQYRSGFLULE-FYYLOGMGSA-N 442.995 4.453 0 1 IIAF CN1CCc2c(Br)cccc2[C@@]12C1=C(C(C)(C)C)NO[C@@]1(O)c1ccccc12 963282887 ZMDDWFSHUIKLIL-PKTZIBPZSA-N 441.369 4.174 0 1 IIAF CCOCc1cc2cnc(N[C@@H]3CCCCN3c3cccnc3)nc2n(C2CCCC2)c1=O 1772608191 SHDOXKQVNTWZCX-QFIPXVFZSA-N 448.571 4.267 0 1 IIAF Cc1c(NS(=O)(=O)c2ccc(Br)cc2)c(CCc2ccccc2)nn1C 1772612688 BWBBICMVWNBXPA-UHFFFAOYSA-N 434.359 4.077 0 1 IIAF CC(C)c1ccc(NC(=O)c2c(-c3ccc(Cl)cc3)ncnc2N2CCOCC2)cn1 1857586274 BCYYAMZIJHXEPC-UHFFFAOYSA-N 437.931 4.404 0 1 IIAF CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1ccc(Br)cc1 1857750745 VFEBPVFRKBKWBW-SFHVURJKSA-N 439.375 4.233 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1CC[C@@H]2CCC3(CCCC3)[C@H]2N1 2356672967 DFUBMHLAXWRLJJ-CJTYOLCDSA-N 432.608 4.251 0 1 IIAF CC(=O)OCc1cc(O)c2c(c1C=O)O[C@](C)(CCC=C(C)CC[C@@H](O)C(C)(C)O)C=C2 2356845810 OHUGKIOTCJZLCB-RCZVLFRGSA-N 446.540 4.071 0 1 IIAF COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NCC(C)(C)CO)c(OC)c1 776949 IOWLLGWVOMXKLP-UHFFFAOYSA-N 444.915 4.428 0 1 IIAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055091 OKPWZHGCOYEHJY-BJZITVGISA-N 425.287 4.111 0 1 IIAF CC(C)=C[C@H](C)[C@H]([C@H](O)CCC1(c2ccoc2)OCCO1)S(=O)(=O)c1ccccc1 6002827 JMAHDGVYPVQQEU-VLCRHTCISA-N 434.554 4.065 0 1 IIAF COc1ccc([C@H]2Sc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27746279 YUUOBLYWHSFXIT-WOJBJXKFSA-N 448.972 4.022 0 1 IIAF Clc1ccc(-c2nc3c(N4C[C@@H]5CCN(Cc6ccccc6)[C@@H]5C4)ncnc3o2)cn1 28113184 BEZADOVZHRCEFY-ZWKOTPCHSA-N 432.915 4.044 0 1 IIAF COc1ccc(COC[C@H](Cn2ccnc2)OCc2ccc(C(=O)OC(C)C)cc2)cc1 29333662 RALRKFAWSGCMRN-DEOSSOPVSA-N 438.524 4.259 0 1 IIAF C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CO)cc1Cl 38210204 IJPYPJLGUTXXRY-GFCCVEGCSA-N 427.913 4.447 0 1 IIAF N[C@@H](CC(=O)NC1(c2ccccc2)CCN(Cc2ccccc2)CC1)Cc1ccccc1F 40896453 PKJYLMFSXBBDNQ-RUZDIDTESA-N 445.582 4.393 0 1 IIAF COc1ccc(N)c([C@@H]2c3cc(OC)c(OC)cc3CCN2CCOc2ccccc2)c1 40900197 VJZFDRVFVFTTIM-SANMLTNESA-N 434.536 4.321 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H](N)Cc1ccccc1 61946600 LOTHOCCVRCZXAI-IOYLNEAKSA-N 436.640 4.365 0 1 IIAF O=C(NC1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1ccccc1F 72101629 OPHROQCQNYRESS-QFIPXVFZSA-N 442.897 4.392 0 1 IIAF Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C 72105247 WILSAMRRVDPYAA-UHFFFAOYSA-N 445.611 4.048 0 1 IIAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NC2CCCCC2)C1)N1CCCC1 72178008 LPYNOOBUNPCVBY-WZONZLPQSA-N 432.568 4.073 0 1 IIAF CCOc1ccc(OC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1 72181554 MPCVRVWGWONZFJ-HSZRJFAPSA-N 437.584 4.127 0 1 IIAF CCCc1nc2c(NCc3ccccc3)ncnc2n1CCCCOC(=O)C(F)(F)F 82178672 VZQQQUYGJIXXMM-UHFFFAOYSA-N 435.450 4.277 0 1 IIAF COc1cc(CCC(=O)C[C@@H](O)CCc2ccc(O)c(OC)c2CC(C)C)ccc1O 85632496 IWAVOXRPSQYKMY-FQEVSTJZSA-N 430.541 4.199 0 1 IIAF biogenic,in-vitro CCc1cc(CC)nc(OCCCn2c3c(c4cc(S(C)(=O)=O)ccc42)CCCC3)n1 95576428 DLAOURFNFPTOCN-UHFFFAOYSA-N 441.597 4.308 0 1 IIAF Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1 95873937 WOJCQJMIKTWWOL-QKDODKLFSA-N 441.575 4.122 0 1 IIAF O=C(NC1CCCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874488 JUXDTGOJFVTCOU-KKUQBAQOSA-N 433.596 4.230 0 1 IIAF O=C(O)c1coc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)n1 140207475 DSODZPOQBFUSAE-UHFFFAOYSA-N 443.484 4.304 0 1 IIAF C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c([C@H]3CC[C@H](O)CC3)n2)C1 167803380 ATEORQMBWPIYQV-IECFSIQFSA-N 426.536 4.117 0 1 IIAF COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(=O)O 212413010 VAJKCEBFUQHYLC-UHFFFAOYSA-N 444.447 4.098 0 1 IIAF in-vitro COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cccc(C(=O)O)c3[nH]1)C(=O)OC2 586916306 XOPBRKIVWZEKOJ-KPKJPENVSA-N 436.464 4.076 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(F)cnc(Cl)c2[nH]1 586935983 KWHLUTZLIWOGGC-ZDUSSCGKSA-N 442.969 4.140 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cnc(Cl)[nH]c-3n2)c1C=O 586968190 ORNFJCIZHBKHRP-UHFFFAOYSA-N 433.324 4.269 0 1 IIAF FC(F)(F)C(F)(F)c1cc2nc(-c3cnn4cc(Br)cnc34)[nH]c2cn1 587005999 DKKDECXPGYBMHE-UHFFFAOYSA-N 433.138 4.084 0 1 IIAF Cc1cc(-c2nc3c(O)nc(S)nc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587061034 HQOZNIOESRXCFW-UHFFFAOYSA-N 437.916 4.077 0 1 IIAF CC(=O)OC[C@@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327933 ILPSXQNBZSJHSG-GGAORHGYSA-N 441.842 4.397 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn(Cc2ccc(Cl)cc2)nn1 587549241 RJMCIOAGNINLHG-REWPJTCUSA-N 433.851 4.388 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2c1 587585204 CKEPOOMQSAMMEV-XUZZJYLKSA-N 429.428 4.335 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587592630 BFIPBAMAIWXVDM-WSNOQYBDSA-N 430.456 4.375 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)Nc2ccc3c(c2)OCO3)N1 587744247 RGXLOYRRHDTJGQ-BIBXISHDSA-N 435.293 4.095 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587800816 ZNUXGGGTBHTNQE-PEBXRYMYSA-N 448.332 4.197 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@]2(CS(=O)(=O)O)C3(C)C)N1 587840090 JJUOGSUIJVTOON-DZUZHBOMSA-N 446.382 4.032 0 1 IIAF O=C(NC(=O)c1c(O)cccc1O)N[C@H]1c2ccccc2-c2cc(C(F)(F)F)ccc21 653803765 XKUOFCRCOXMEPO-IBGZPJMESA-N 428.366 4.326 0 1 IIAF CC(=O)CC[C@]1(C(C)C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962633137 USTVNAHUZVCTPR-RDPSFJRHSA-N 431.529 4.356 0 1 IIAF O=C([C@@H]1Cc2ccccc2[C@@](c2cccc(CN3CC=CC3)c2)(C2CC2)N1)C(F)(F)F 962766647 OSVXQTWSLWNWBY-UPVQGACJSA-N 426.482 4.358 0 1 IIAF O=C(NCc1ccncc1)c1cc([C@]2(C3CC3)c3ccc(F)cc3C[C@@H]3CCCN32)c[nH]1 963103276 KXWBFHGLICARDG-BKMJKUGQSA-N 430.527 4.153 0 1 IIAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OCC=Cc4ccccc4)[C@]2(C)[C@@H]1O)C(C)(C)O3 2356490984 BFDBVGLITSPRSU-KZUHWPCUSA-N 428.569 4.381 0 1 IIAF COc1ccc(OC)c(NC(=O)c2cc(-c3cc(F)ccc3OC[C@@H]3CCCO3)[nH]n2)c1 61907953 YJFAWRJCKDFDNO-INIZCTEOSA-N 441.459 4.043 0 3 IIAF COc1ccc(-c2oc3c(c2C(=O)OCCCO)[C@@H](OCCCCCO)CCC3)cc1 95600862 RQOSUHUWIZMARZ-IBGZPJMESA-N 432.513 4.051 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccc(C(F)(F)F)cc2)=N[C@@H]1c1cccc(F)c1 199432956 VLHTXVAUDXTMDG-LJQANCHMSA-N 435.421 4.424 0 3 IIAF O=c1oc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(-c2ccc(F)cc2)o1 1841876 KXIFOSCAUNZMPP-UHFFFAOYSA-N 436.405 4.422 0 1 IIAF CCOn1c(C2(CC3CCN(C(=O)c4ccccc4)CC3)OCCO2)cc2ccccc21 6010302 JHLDIXUZPSNKGX-UHFFFAOYSA-N 434.536 4.232 0 1 IIAF CC(=O)CCCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358420 QXPLONOPGONGBP-HSZRJFAPSA-N 439.508 4.026 0 1 IIAF CC[C@@H](COC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794778 ZHUNFLIPSWZNCN-AWEZNQCLSA-N 433.354 4.242 0 1 IIAF CSc1ncccc1C(=O)NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 20997065 ACTLCBPVCCLOFU-QFIPXVFZSA-N 437.540 4.308 0 1 IIAF O=C(O)CC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)NC1CCC2(CCCCC2)CC1 27216374 SCULKMXPTGJFBE-IBGZPJMESA-N 434.964 4.313 0 1 IIAF O=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ncsc1NCc1ccncc1 28951839 PIMSTQWPHQNTGW-UHFFFAOYSA-N 440.378 4.359 0 1 IIAF COc1cccc([C@@](O)(c2cc(Br)ccc2OC)[C@@H]2CC3CCN2CC3)c1 29489421 YFYHBWXMQTUMJS-FCHUYYIVSA-N 432.358 4.187 0 1 IIAF C=C1O[C@H]([C@@H]2c3c(c(C)c4c(c3OC)OCO4)CCN2C)c2ccc(OC)c(OC)c21 33831492 YHIGEHDHOQLBHS-FPOVZHCZSA-N 425.481 4.021 0 1 IIAF biogenic CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccccc4OCC)c(C)c23)CC1 34138933 JHNVEIQXJBOVBL-UHFFFAOYSA-N 439.585 4.183 0 1 IIAF NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21 45335993 JPOSFPUHBHRUAX-UHFFFAOYSA-N 425.521 4.397 0 1 IIAF CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ccc3c2)c1Cl 72181379 HLYNXCOGNBUCJM-UHFFFAOYSA-N 427.313 4.274 0 1 IIAF COc1ccc(Oc2nc(NC[C@H]3CCCO3)nc(N(CC(C)C)CC(C)C)n2)cc1 82066961 JUYHSEQDUUTWNM-HXUWFJFHSA-N 429.565 4.382 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@H]34)cc2)c1 95875666 CTIVKHMDIGUBMH-ZONZVBGPSA-N 441.575 4.122 0 1 IIAF Cc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CCCCN1C(=O)c2ccccc2C1=O 96909955 DTDHJJXVPFPBCK-UHFFFAOYSA-N 428.410 4.405 0 1 IIAF c1ccc2sc([C@@H]3CCCN(c4ncnc5cc(N6CCOCC6)ccc45)C3)nc2c1 199424065 YRUOETDSUUBAJI-QGZVFWFLSA-N 431.565 4.460 0 1 IIAF CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3CC3)nc1)C2 204950286 DEDOMQJVTCLAJK-UHFFFAOYSA-N 429.561 4.170 0 1 IIAF Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c12 299858927 FESYGHLMIOLVMD-UHFFFAOYSA-N 429.455 4.309 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cccc(C(=O)O)c3[nH]1)C(=O)OC2 586916305 XOPBRKIVWZEKOJ-GHXNOFRVSA-N 436.464 4.076 0 1 IIAF Cc1ccc2c3c(c4c(nc13)[C@]1(CS(N)(=O)=O)CC[C@H]4C1(C)C)-c1ccccc1C2=O 587103519 YEQAXJCQWCWGSD-CRICUBBOSA-N 432.545 4.198 0 1 IIAF COc1cccc(C(=O)[C@]2(c3cccc(OC)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587442160 KGOXEBWVESIJOD-QFQXNSOFSA-N 430.456 4.238 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CN1C(=O)CCC1=O)(c1ccccc1Cl)CC2=O 587462847 RNLRRCUKFIYCEB-HSZRJFAPSA-N 427.884 4.008 0 1 IIAF O=C(c1cc(Br)c[nH]1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654610 VYAUMDCIQTWZOU-UHFFFAOYSA-N 430.208 4.121 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587840091 JJUOGSUIJVTOON-GMBROJJHSA-N 446.382 4.032 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CS(=O)(=O)c2ccc(Cl)cc2)N1 587851310 VNCDURHMHZYYRQ-ZMZPIMSZSA-N 446.769 4.465 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCN1C[C@H](C)O[C@@H](C)C1 587859486 JOPRQLSFJLUTCR-KBPBESRZSA-N 426.344 4.395 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ncccc1Br 587861006 IYCYIBYQUVNQCU-UHFFFAOYSA-N 426.192 4.424 0 1 IIAF CC1=C[C@@]2(c3cccc(F)c3CCN2[C@@H]2CCSC2)c2cccc(F)c2N1CC(=O)O 962697012 AYQKKTKBBOJKEF-VOIUYBSRSA-N 442.531 4.380 0 1 IIAF Cc1ccc2cc([C@@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)c(O)nc2c1 962928284 XFJSEHVXNWZJGG-BJKOFHAPSA-N 442.471 4.435 0 1 IIAF Cc1cc(C)c(NC(=O)C[C@@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)c1 962971276 HOEWXHKIPJQNHB-KSFYIVLOSA-N 436.886 4.386 0 1 IIAF C[C@]1(CCCCO)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023282 SSADAVBCFOQXNI-YKSBVNFPSA-N 440.927 4.351 0 1 IIAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCN(C(=O)OCc1ccccc1)C[C@@H]2C(=O)O 963232280 RGUVYEAHJWUPNZ-RTGAMMJTSA-N 436.552 4.282 0 1 IIAF COc1ccc(N(Cc2ccc(F)cc2)C(=S)NCCCn2cncc2C)cc1OC 1857582067 NDUAUSZYRRKGNG-UHFFFAOYSA-N 442.560 4.319 0 1 IIAF COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@H](CN(CC(C)C)CC(C)C)O3)no2)cc1 2356287815 QDYDXLARMPCANZ-LSQMVHIFSA-N 430.589 4.415 0 1 IIAF CN(C)S(=O)(=O)c1ccc2oc(N[C@@H](Cc3ccc(F)cc3)c3ccccn3)nc2c1 28002320 NBFPQKOEULMOSB-IBGZPJMESA-N 440.500 4.008 0 1 IIAF Oc1ccc(/C=C/c2cnc(OCCOCCOCCF)c(Br)c2)cc1 28644183 WKZBLERDEQCQJQ-OWOJBTEDSA-N 426.282 4.102 0 1 IIAF COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)c(OC)c1 28965756 KWLPBNDKRVCDSN-CMDGGOBGSA-N 432.416 4.197 0 1 IIAF COc1ccc(Cn2c(N3CCC(NCC4CCOCC4)CC3)nc3ccccc32)cc1 43025511 NMEALLMQARPNTN-UHFFFAOYSA-N 434.584 4.078 0 1 IIAF CC(C)[C@H]1Cn2c(c(NCc3ccccc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206076 QQVWSXJGPHYOOF-HSZRJFAPSA-N 440.547 4.274 0 1 IIAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccc(C(C)C)cc2)C1 82219856 XSHSYNCTPFTPBZ-HNJZPNCXSA-N 446.657 4.479 0 1 IIAF O=C(O)Cc1ccc(C2CCC(NC(=O)c3nnc(Nc4ccccc4F)o3)CC2)cc1 84704344 WLYABPYUFKPJEM-UHFFFAOYSA-N 438.459 4.036 0 1 IIAF O=c1oc2cc(OCCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c2c1CCC2 103268592 ZSGILMZTUPSIMI-UHFFFAOYSA-N 436.527 4.402 0 1 IIAF CNC(=O)COc1ccc(NC(=O)c2cc3c(C)nn(C4CCCCC4)c3s2)cc1 114710605 IMKPNCVXNZRAGT-UHFFFAOYSA-N 426.542 4.289 0 1 IIAF O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)N1Cc2ccccc2C1 166018749 UYTCSBWEVNOGRT-UHFFFAOYSA-N 444.510 4.336 0 1 IIAF CCCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3ccc(OC)cc3)cc21 169309871 WXTCFMURJMFQKI-JGCGQSQUSA-N 448.544 4.162 0 1 IIAF CC(C)(C)c1ccc(CN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)cc1 217848634 OGFWEVSVOUSHBH-VWLOTQADSA-N 440.538 4.406 0 1 IIAF C[C@@H]1Cc2c(nnn2-c2cc(F)ccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl 218476591 XODGHJRJPDYZON-SNVBAGLBSA-N 439.800 4.061 0 1 IIAF COc1ccc2c(OC)ccc([C@H]3CC(c4ccc5c(c4)OCCO5)=NN3C(N)=S)c2c1 261122528 JSLLTCZNXMNXIS-HXUWFJFHSA-N 449.532 4.023 0 1 IIAF O=S(=O)(NCCCN1CCCCc2ccccc21)c1ccc(OC(F)(F)F)cc1 473113347 FXSOQULDBWXDEP-UHFFFAOYSA-N 428.476 4.097 0 1 IIAF CSc1sc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920849 ZOFJVMIHZMQTAT-UHFFFAOYSA-N 442.975 4.431 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3ncc(Br)cc3F)nc2c1 587155752 QZCOLQOYNQCUQA-UHFFFAOYSA-N 429.043 4.076 0 1 IIAF Fc1ccc(-c2cn3c(Cc4nc5nc(Br)c[nH]c-5n4)csc3n2)cc1 587166178 OLRTVQXHWXEJEV-UHFFFAOYSA-N 429.278 4.173 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(C(=O)O)[nH]c4ccc(Br)cc14)[C@@H](C2)C3=O 587420631 YMNZNOLHBWZNHM-BUXKBTBVSA-N 428.238 4.126 0 1 IIAF Cc1ccc([C@@]2(C[C@H](C(=O)O)n3cncn3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587516852 FMXHNEDQLZYXIV-PXDATVDWSA-N 431.492 4.042 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4Cc5cc6c(O)nc(O)nc6nc5[C@@]4(C)CC[C@@H]32)C1 587561158 LZENNVQIZKXILV-JSWGMPQBSA-N 449.551 4.344 0 1 IIAF O=C(NCCC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)OCc1ccccc1 587572114 NLMLMJZSCGFFNC-IRLDBZIGSA-N 433.460 4.429 0 1 IIAF COC(=O)Cn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587575172 DAFQZJUCXIJGFW-RCZVLFRGSA-N 429.428 4.223 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2F)N1 587737435 FJQKFLMCXQYZRL-CYXMAGCYSA-N 431.321 4.297 0 1 IIAF Nc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1 1857543363 YANOXXXQNUQWEN-UHFFFAOYSA-N 439.519 4.349 0 1 IIAF Cc1ccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4cccnc4C3)n(C)n2)cc1 1857571560 JYPYFUGVGNDLMO-UHFFFAOYSA-N 441.491 4.101 0 1 IIAF CCCOC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 1857585480 YVLITRJBRVCNPO-LJQANCHMSA-N 428.485 4.419 0 1 IIAF O=C1CCc2cc([C@H](O)CCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3 1857772959 UMHCMHNLJIHAIA-JOCHJYFZSA-N 449.526 4.105 0 1 IIAF CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)C=CN2C(=O)C3=CCCN3C(=O)[C@H]2C4)O1 2356499074 QYOAOUSBEQVWNW-LJQANCHMSA-N 429.520 4.027 0 1 IIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1 12727064 AJOAMIHEOWKXJC-INIZCTEOSA-N 432.320 4.413 0 3 IIAF O=C(O)C[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1 13730409 YWBGOUXMIVCVPR-QGZVFWFLSA-N 438.977 4.297 0 1 IIAF CC[C@@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)[C@@H](C)O 13982685 MKCHHXTWUNRKMA-YVBIGJEQSA-N 445.408 4.270 0 1 IIAF O=C1CCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 22940778 YWYGXPHDDJVFRM-LADGPHEKSA-N 441.978 4.296 0 1 IIAF C[C@H](CCCN(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28978137 CCKHYUKMICTLMJ-OAHLLOKOSA-N 445.412 4.411 0 1 IIAF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3N)cc1)CC2 29062538 TWOKPTYSAQWXIV-UHFFFAOYSA-N 431.536 4.139 0 1 IIAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 36248215 MFXLHBQIIUCFFZ-SFHVURJKSA-N 439.506 4.193 0 1 IIAF O=C(Nc1ccc(F)c(OCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 43068783 MIMKZWXNAZXTBL-UHFFFAOYSA-N 431.552 4.017 0 1 IIAF OCCN1CCN(CC/C=C2/c3ccccc3S[C@H]3C=CC(C(F)(F)F)=C[C@H]23)CC1 100037132 DTTVNHWDONBIKE-GYHFHUCJSA-N 436.543 4.219 0 1 IIAF world O=C(Nc1ccccc1)c1c(-c2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 101973749 KEOVOLZZHVJWJR-UHFFFAOYSA-N 426.259 4.333 0 1 IIAF CCc1[nH]c2nc(Sc3ccc4cccnc4c3)nc(N3C[C@H]4[C@H](N)[C@H]4C3)c2c1Cl 103087238 XOOPQTJVHGWMLQ-BDQBCWGISA-N 436.972 4.266 0 1 IIAF CC[C@H]1COC(=O)N1c1cc(C(=O)N[C@@H](C)c2cnccn2)cc(-c2ccc(C)cn2)c1 113542586 WCOLFQGIJSKNOR-LPHOPBHVSA-N 431.496 4.073 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(CN4CCOCC4)nc3)cc12 114712087 PGZSZAAGJBKTEH-UHFFFAOYSA-N 439.585 4.391 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1 138781442 UQXMGVCFIOZTBP-QGZVFWFLSA-N 441.837 4.101 0 1 IIAF CCOC(=O)C(=O)N1CCc2cc(OC)c(OCc3ccccc3)cc2[C@@H]1c1ccccc1 169314381 LLZFAFFZHFVSMY-VWLOTQADSA-N 445.515 4.311 0 1 IIAF CC(C)(O)c1ccccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12 215515901 PLGGWJISZDDDGC-UHFFFAOYSA-N 425.535 4.387 0 1 IIAF O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCS3(=O)=O 299852706 WOYADNGUIJORMA-UHFFFAOYSA-N 435.501 4.292 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2cc(F)cc(Br)c2[nH]1)C[C@H]1CCCO1 587197061 HRGLCAFLHHEPEK-GFCCVEGCSA-N 428.302 4.381 0 1 IIAF C[C@]1(c2cccc(N3C(=O)C=CC3=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341239 IYTSWKMEHGYNRR-AOYPEHQESA-N 443.430 4.235 0 1 IIAF Cc1cc(C)c2c(c1)[C@@]1(C=C(C(=O)O)O2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612886 WKPJYTVSZZQEBB-CJFMBICVSA-N 430.412 4.227 0 1 IIAF Cc1cc(C)nc(SCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1 587657702 FIDYQJFPJFVOOJ-UHFFFAOYSA-N 438.459 4.181 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)/C(=C\c1ccccc1)NC(C)=O 587862399 MNYPWGTZNREURU-XDHOZWIPSA-N 429.398 4.395 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(C(=O)CCc3ccccc3)nc2c1 587954343 PQUFOEPFTDNNDT-UHFFFAOYSA-N 435.505 4.188 0 1 IIAF COc1cc2c(cc1OC)[C@@H](c1nc3c(Br)cccc3n1C)N(C)[C@H](C)C2 962573557 SMXLVYJSVDWNLM-ODXCJYRJSA-N 430.346 4.319 0 1 IIAF CC(C)(C)c1nc2cncc([C@@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c2o1 962702712 SOZHEDFEMSGKCU-GDBMZVCRSA-N 437.393 4.367 0 1 IIAF CCCN1Cc2c(C3=CCN(S(C)(=O)=O)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772585226 NCALHMHMQPGOKX-UHFFFAOYSA-N 440.544 4.148 0 1 IIAF Cc1ncc(-c2n[nH]c([C@H]3CCC[C@@H](N(C)C(=O)c4cccc(C(F)(F)F)c4)C3)n2)n1C 1911575102 KYFXPWHQMQKPPG-WMLDXEAASA-N 446.477 4.331 0 1 IIAF CC1=C[C@H](CNC(=O)c2cncnc2)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 2356317056 LYOLQNWQCHSKOK-WMTXJRDZSA-N 434.584 4.110 0 1 IIAF C[C@H](CO)CC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@H]1C 2356331869 SVWCNSPVVPYDOJ-AXGXFVBZSA-N 434.661 4.399 0 1 IIAF CC(C)[C@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356572098 OPELMUKUWKWTPN-VRIZVIDESA-N 448.688 4.405 0 1 IIAF COCC(=O)N1C[C@H]2CON(C)[C@H]2C[C@H]1c1cccc(-c2cc(Cl)cc(Cl)c2)c1 199354161 OYAQOCSQJJQHJU-YYWHXJBOSA-N 435.351 4.442 0 3 IIAF O=C1c2ccccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)N1COCc1ccccc1 26836585 FOBXGKBXAWTHEI-UHFFFAOYSA-N 442.924 4.222 0 1 IIAF COc1ccc(-c2cc(-c3c[nH]c4ccccc34)nc(N3CCN(C)CC3)n2)cc1OC 28473372 OLDITWWTFLBTQG-UHFFFAOYSA-N 429.524 4.061 0 1 IIAF Fc1cccc(CCNc2ncnc3c2nc(-c2ccoc2)n3CCN2CCCCC2)c1 82179551 WFFTYPCQAQCKCF-UHFFFAOYSA-N 434.519 4.366 0 1 IIAF COc1cc(Cl)ccc1S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccnc2)cc1 142223842 OZDKKUATTPHUNC-NYYWCZLTSA-N 428.897 4.228 0 1 IIAF CNC(=O)c1n[nH]c2c1[C@@H](c1ccccc1OC)N(c1ccc(-c3ccsc3)cc1)C2=O 169696915 ONUWLLJMHDGJQP-JOCHJYFZSA-N 444.516 4.256 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cnc(OC[C@@H]4CC4(F)F)cc3C)C2)cc1 169709230 JLDTVBDAHLEODL-LRQRDZAKSA-N 445.510 4.279 0 1 IIAF O=c1cc(CO)oc([C@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)c1O 299833443 SDTUZGBINOEQKF-LJQANCHMSA-N 426.266 4.262 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)[C@H]1c1ccccc1Cl 587062617 HNTQAERBOHQPND-OYHNWAKOSA-N 441.915 4.081 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@]2(CC1=O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350159 YZPVNAXHCLUYMS-YKSBVNFPSA-N 441.455 4.187 0 1 IIAF CS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)c1 587607706 NLBUKDMIDXBFOG-NQIIRXRSSA-N 430.865 4.152 0 1 IIAF CCOC(=O)C[C@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587804328 AWEDNEWFDKEYNU-YEJXKQKISA-N 436.321 4.328 0 1 IIAF CCc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)N[C@H](C)Cc2ccc(F)c(Br)c21 587837618 JGEJDTSWLNBOJA-WSVYEEACSA-N 432.289 4.289 0 1 IIAF CCOC(=O)CCC[C@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962620745 AUKJQFYQOVJAMR-YADARESESA-N 447.528 4.084 0 1 IIAF CC(=O)c1ccc2c(c1)[C@H](c1c(C)c(C)n(C)c1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628879 HVAQPLMDXUKHMV-RBBKRZOGSA-N 440.540 4.489 0 1 IIAF Cn1c([C@@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)nc2cc(Cl)ccc21 962706929 JXNJFNQIDPWVGT-KXBFYZLASA-N 441.812 4.247 0 1 IIAF Cc1ccc(-n2nccn2)c(C(=O)N[C@@H]2CCC[C@@H]2Cc2ccc(C(F)(F)F)cn2)c1 1772571503 JZZVVOYXYUGHND-DNVCBOLYSA-N 429.446 4.131 0 1 IIAF O=C1C(=O)N(C(=O)c2ccccc2)c2ccc(CNc3ccc(Br)cc3)cc21 1772598703 XEAAZTYTACFHPW-UHFFFAOYSA-N 435.277 4.431 0 1 IIAF CCOC(=O)[C@@H](C(=O)c1ccc(OC)cc1)[C@@H](NC(C)=O)c1ccc(C(C)(C)C)cc1 1857609849 PYCXRMZVHAZCRG-YADHBBJMSA-N 425.525 4.232 0 1 IIAF Cc1oc(-c2ccccc2)nc1CC[C@H](O)c1ccc(C[C@@H]2SC(=O)NC2=O)s1 1492467 KVKCZUHLEJGMPF-WMZOPIPTSA-N 428.535 4.272 0 1 IIAF CCOC(=O)C[C@H]1Nc2ccccc2[C@]12CCc1c([nH]c3ccccc13)[C@@H]2C(=O)OCC 5597124 GUADCCGSSHGVIH-WHSBFGAESA-N 432.520 4.446 0 1 IIAF CCc1cccc(C)c1NC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O 8593976 UQWZYXONKKWDQJ-UHFFFAOYSA-N 429.524 4.099 0 1 IIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2cccc3ccccc23)[C@H]1C5 13643639 QCOHCCAYFMDVKX-HBMTYJCASA-N 441.527 4.123 0 1 IIAF O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)cc1 13747118 RUKGNEZVPPFFKX-UHFFFAOYSA-N 428.989 4.282 0 1 IIAF COc1cc(Nc2ncccc2-c2n[nH]c(Nc3ccc(OC)cc3OC)n2)cc(OC)c1 28530025 PMBOPKKNRWFRNF-UHFFFAOYSA-N 448.483 4.388 0 1 IIAF CN1CCN(CCCCCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1 28565859 QBCIVMIDOWQJTE-UHFFFAOYSA-N 436.552 4.352 0 1 IIAF COc1ccc(CCN2c3ccc(Cl)cc3N(C)S(=O)(=O)c3cccnc32)cc1 28637401 RVXIFEWTKPPDTC-UHFFFAOYSA-N 429.929 4.263 0 1 IIAF CCOC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@H]12 43967615 GOGXJJFEGIQAEA-UXXZBRIYSA-N 438.564 4.095 0 1 IIAF CC(C)(C)c1cnc(CSc2cnc(NC(=O)CCCCCC(=O)NO)s2)o1 59149931 PTMIZOWGQFVIPS-UHFFFAOYSA-N 426.564 4.115 0 1 IIAF COC(=O)[C@@H](NC(=O)c1ccc(C(=O)N(CC(C)C)CC(C)C)cc1OC(C)C)C(C)C 62241596 OHFAMDYIIYEJON-QFIPXVFZSA-N 448.604 4.155 0 1 IIAF CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](c2ccc(F)cc2)N=C(c2ccccn2)N1 100085524 QORFEDROBOQXGA-JOCHJYFZSA-N 426.455 4.101 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(C)(C)CO)no2)cc1C#N 117397914 NNXNBIIJDTWYHB-OAQYLSRUSA-N 432.524 4.410 0 1 IIAF CNC(=O)c1c(-c2ccccc2F)oc2cc3c(cc12)[C@@H](C)CCCN3S(C)(=O)=O 149627610 JKLPHPCKJDZWGX-ZDUSSCGKSA-N 430.501 4.262 0 1 IIAF O=Cc1cnn2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc12 150174919 CALYWAMIHCNUMA-UHFFFAOYSA-N 447.366 4.435 0 1 IIAF CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@H](C)[C@@H](C(=O)OC)C(O)=C32)cc1 299879318 KNVBEFLWOLZHKK-UQIDSAAFSA-N 441.524 4.490 0 1 IIAF COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(OC)c(OC)c2)cc1 473086979 DPXPLBQYSMNEAP-XSFVSMFZSA-N 444.487 4.238 0 1 IIAF Cc1c(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587030044 WFWFEBHATGPYQF-UHFFFAOYSA-N 445.298 4.173 0 1 IIAF NC(=O)c1cccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c12 587153260 PAIFYUFEUMLOQC-UHFFFAOYSA-N 444.495 4.341 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1c[nH]c4ccc(Br)cc4c1=N)[C@@H](C2)C3=O 587417811 MJQXCLISGGGNQX-LHSJRXKWSA-N 425.282 4.081 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(C)n(C[C@H]4COc5ccccc5O4)c1C)[C@@H](C2)C3=O 587432613 XIBDMZMBORVVGW-STTRJGPESA-N 431.488 4.442 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(C=C(C(=O)O)Oc3cc(Br)ccc31)CC2=O 587458758 UEKRLNACLHFCOG-NRFANRHFSA-N 445.265 4.329 0 1 IIAF O=C(NC1CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1)OCc1ccccc1 587577157 JGLSVBMWKRNFRZ-TUHXZXAOSA-N 431.444 4.181 0 1 IIAF COc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccnc1Br 587679440 GCVWHYFFYGTBRU-RMLUDKJBSA-N 430.115 4.378 0 1 IIAF CCOC(=O)[C@]1(CC(=O)C2CCCCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587799842 UIUYVSRTZXCXFN-LRTDBIEQSA-N 440.353 4.420 0 1 IIAF C[C@H]1CCc2cc(C(=O)N(C)Cc3cccs3)ccc2N1C(=O)c1ccc(O)cc1O 653663535 NRZIYNYUTWCLTI-HNNXBMFYSA-N 436.533 4.413 0 1 IIAF CCOC(=O)[C@@]1(c2c(O)[nH]c3ccccc23)NC2(CC2)Cc2ccc(Br)cc21 961321451 JWEHUCKBZZUNSW-JOCHJYFZSA-N 441.325 4.121 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961616415 RUHPUQXPVJVQIR-LJQANCHMSA-N 425.330 4.446 0 1 IIAF COC(=O)c1ccccc1Sc1c([C@@H]2NCCc3ccc(F)c(C)c32)c(C)nn1C 962371138 GKNSKLLONHJKSS-OAQYLSRUSA-N 425.529 4.349 0 1 IIAF COc1cc2c(cc1OC)[C@@](c1cccnc1)(c1c(N)sc3c1CCC3)N(C)[C@@H](C)C2 962626674 GAZDBMZWZRYCID-MQNRADLISA-N 435.593 4.400 0 1 IIAF CC(C)(C)OC(=O)Nc1cnc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cn1 962718335 YBKWTLDNVXAVQW-VLIAUNLRSA-N 430.549 4.416 0 1 IIAF CC(C)C[C@@H]1CC(Nc2nn[nH]n2)=C[C@]2(C1)c1ccsc1CCN2Cc1cccnc1 962998666 OMLJNAJGHRTJJT-WZONZLPQSA-N 435.601 4.362 0 1 IIAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](c2nc3ccccc3s2)(C(F)(F)F)N1 963228857 OKNNQFANSOHFEY-OXQOHEQNSA-N 429.423 4.249 0 1 IIAF CCOC(=O)C1=CN(C(=O)OCc2ccccc2)C=C(C(=O)OCC)C1c1ccccc1 1857590510 XIGSWWMCBPHILI-UHFFFAOYSA-N 435.476 4.317 0 1 IIAF CC(=O)Nc1ccc(S(=O)(=O)Cc2nc3ccccc3n2Cc2ccc(F)cc2)cc1 1857745129 AERSFHZMABGSRE-UHFFFAOYSA-N 437.496 4.156 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@@H]32)C1 2356484051 HSGVMDCMKQIIEL-XJANBNJQSA-N 434.573 4.434 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@@]23CC[C@@](C)(C(=O)O2)[C@]13C 2356641109 DDLXTPPSPUGDIW-RZGBHZKZSA-N 442.508 4.274 0 1 IIAF COc1cc(NC(=O)Nc2nc([C@H](N)CCc3ccccc3)cs2)cc(OC)c1OC 61908477 LJDZUKTWYAMHLJ-MRXNPFEDSA-N 442.541 4.446 0 3 IIAF C[C@@H]1O[C@H](C2CCCCC2)N(C)[C@H]2C[C@H]3c4cc(N5CCOCC5)ccc4CCN3C[C@@H]12 263590718 LCTGNSSEMVMDOC-FVVUCMFRSA-N 439.644 4.068 0 3 IIAF Nc1ccccc1CNC(=O)c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 789111 HZRZVZFSBYOOKE-QPPBQGQZSA-N 449.595 4.494 0 1 IIAF Cn1c(O)c(C2=NN(c3ccccc3)[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)c2ccccc21 3846564 DSVSNYFPBDLCBM-OAQYLSRUSA-N 439.471 4.329 0 1 IIAF biogenic COC(=O)[C@@H](Nc1ccccc1)[C@@]1(C(=O)OC)SC12c1ccccc1-c1ccccc12 5596279 DBWXNWXFDZYENY-BWKNWUBXSA-N 431.513 4.223 0 1 IIAF COc1cc2c(cc1CNCCO)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 8566497 TXYXKQLGTOSEMN-UHFFFAOYSA-N 427.504 4.111 0 1 IIAF CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)N2CCCC2)C1 26723727 GXELPJLAYDYLJB-DYESRHJHSA-N 426.432 4.333 0 1 IIAF CC(=O)N1CCC[C@H](C(=O)Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)C1 28571437 GLWXMYOBTQMICW-IBGZPJMESA-N 433.487 4.223 0 1 IIAF CCCO[C@@H]1C[C@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 40917659 LEVOLEGATXVRNY-UYAOXDASSA-N 428.920 4.239 0 1 IIAF COc1ccc(C[C@@]2(c3ccc(F)cc3)N=C(N)N(CCCc3ccccc3)C2=O)cc1 45201330 KTHPUBLGYOSWQR-SANMLTNESA-N 431.511 4.062 0 1 IIAF COc1ccc(OC)c(-c2csc(N(CCCN(C)C)C(=O)Cc3ccccc3)n2)c1 45370875 FGBRCGTWKUWVIL-UHFFFAOYSA-N 439.581 4.355 0 1 IIAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](CO)CSCc2ccccc2)cs1 82071492 UOCIOZGKRZEVHD-KRWDZBQOSA-N 428.579 4.233 0 1 IIAF COc1cc2nc(N3CCN(C)CC3)nc(NCc3cccc4ccccc34)c2cc1OC 82119589 NCFGYTROHLFCLQ-UHFFFAOYSA-N 443.551 4.164 0 1 IIAF O=C(Nc1ccn2cc(-c3ccccc3)nc2n1)c1nc(C2CC2)ccc1Nc1cncnc1 95577677 SYPRSJMEVONNBB-UHFFFAOYSA-N 448.490 4.455 0 1 IIAF FCCOCCOCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1 95601171 VRLIFJLQHNRIAQ-UHFFFAOYSA-N 429.532 4.090 0 1 IIAF C[C@@H]1C[C@H]1C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1 96285135 PNHSOZBQFDQOOQ-RHSMWYFYSA-N 425.451 4.088 0 1 IIAF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(c3cccnc3)CC2)cc1)C(F)(F)F 100078784 WOQCMDAHCIEHJL-ACIOBRDBSA-N 448.485 4.286 0 1 IIAF COC(=O)C[C@H](c1ccc(OC)c(O[C@H]2C[C@@H]3CC[C@@H]2C3)c1)N1C(=O)c2ccccc2C1=O 100819055 UMSYBIIWWSFGHU-HHRWBCNNSA-N 449.503 4.163 0 1 IIAF CCN(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)S(=O)(=O)c1ccccc1 103248844 RFYRQUVYJKXDJO-UHFFFAOYSA-N 427.366 4.214 0 1 IIAF O=C(NCCCCC1CCN(C(=O)c2ccccc2Cl)CC1)N1Cc2ccncc2C1 165713566 UXWABQTXHVQDIH-UHFFFAOYSA-N 440.975 4.483 0 1 IIAF O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 195376034 ZEMCMVIOUQAELG-BLDHALOPSA-N 437.293 4.013 0 1 IIAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)C[C@@H](C(F)(F)F)OC(N)=N1 221203070 BISIHUNURPYIFU-GUYCJALGSA-N 448.779 4.147 0 1 IIAF Cc1cc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4CCO5)CC3)CC2)on1 261155209 PSQWBHXNCLXCGM-XUTJKUGGSA-N 437.584 4.476 0 1 IIAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(F)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O 261184003 WUFYDWKEOKQEEP-FQEVSTJZSA-N 434.450 4.214 0 1 IIAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@H]1CC=C2c1ccc[n+]([O-])c1 261494552 AEEMBGRHVQPUBV-JGHDBACZSA-N 445.581 4.464 0 1 IIAF world COc1ccc(NS(=O)(=O)c2ccc3nc(/C=C4\OC(=O)c5ccccc54)[nH]c3c2)cc1 586906396 MAVRUYBQUXPXRK-BKUYFWCQSA-N 447.472 4.041 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(Br)c(O)c3[nH]2)cc1 587043674 SWJQSTGCQOMSAF-HNNXBMFYSA-N 448.342 4.318 0 1 IIAF COc1cc2c3c(c1)O[C@@](Cc1ccc(N4CCOCC4)cc1)(c1ccccc1)[C@@H](C2)C3=O 587441127 DKCJTIOBZOEKSB-CUBQBAPOSA-N 441.527 4.417 0 1 IIAF CCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587513699 KZXIKQABDGPGHC-YIXXDRMTSA-N 433.548 4.355 0 1 IIAF CCOC(=O)C[C@@]1(Cc2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573323 VXBQNSGVKHOPED-RCZVLFRGSA-N 436.435 4.428 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@@H]2C1 587593182 JVDPWGMWVOPEAM-VZNXXKMHSA-N 437.492 4.225 0 1 IIAF Cc1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c2c(C)nn(-c3ccc(F)cc3)c2n1 587651297 GTYNDVZKEGHNSA-UHFFFAOYSA-N 447.857 4.228 0 1 IIAF CC(C)(C)OC(=O)N[C@H](CC1CC1)[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962661441 ICBJGNOJGQBNOS-UMEGOILYSA-N 439.556 4.068 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cc(C34CC5CC(CC(C5)C3)C4)n[nH]2)N1 962969526 FUTNKFGFLOMARC-ACFUXCBMSA-N 447.913 4.497 0 1 IIAF CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@H]1C2 963241871 OFEJECGJOSUSBV-MBULDUDWSA-N 428.573 4.269 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 1857574383 WCOULMXGZBFAGC-IPJJNNNSSA-N 444.399 4.135 0 1 IIAF C[C@@H](Oc1cccc(Cl)c1)c1nc([C@H]2[C@H](c3ccc(S(N)(=O)=O)cc3)C2(C)C)no1 1857656998 PRKVOXXGZQCNQX-OCBCSQNSSA-N 447.944 4.418 0 1 IIAF O=C(NCc1ccco1)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@@H]1Cc1ccccc1 206043831 VRYLPMDLHIINKK-TUGCOKMYSA-N 435.568 4.261 0 3 IIAF Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccc(Br)s3)oc(=O)c12 582235 LWZIKKOZFXGOPM-DNQSNQRASA-N 425.329 4.273 0 1 IIAF O=C(OC1[C@H](OC(=O)c2ccccc2)C=C[C@H]1OC(=O)c1ccccc1)c1ccccc1 13429817 SRAWTHYPFFBVIL-FGZHOGPDSA-N 428.440 4.233 0 1 IIAF biogenic CC(C)=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)C=C(C)C 14827014 QMDNUCYGVSWWRO-PKTZIBPZSA-N 426.465 4.393 0 1 IIAF endogenous,in-man COCCN(C)CCC[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(C)=O 28827240 HLNVHFJBICUAIR-DEOSSOPVSA-N 429.511 4.175 0 1 IIAF COC(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1 45253079 GWQHEYDNRXTXHL-UHFFFAOYSA-N 447.516 4.186 0 1 IIAF COc1ccc(Cn2nccc2[C@H](NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1 45298531 RFLAAGZTFLZASD-LJQANCHMSA-N 439.990 4.331 0 1 IIAF CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)c(Cl)c2)C1=O 66099383 IGVWGAIUCZQZHY-GHTZIAJQSA-N 428.319 4.180 0 1 IIAF CC[C@H](NC(=O)C1CCN(c2ccc(C(C)=O)cc2)CC1)C(=O)c1nc2ccccc2o1 82065760 FJERQFZNRHJMRF-FQEVSTJZSA-N 433.508 4.025 0 1 IIAF Cc1nc(Cn2nc3ccc(-c4ccc(Oc5ccc(Cl)cc5)cc4)cn3c2=O)no1 95558358 SQZWPCQKGINHDT-UHFFFAOYSA-N 433.855 4.348 0 1 IIAF CN1c2ccc(-c3ccccc3)cc2[C@H]2[C@H](CCN2C(=O)c2ccc3c(c2)OCO3)[C@H]1CO 95877830 IFECSGOFXIPRIE-ROSOWXQZSA-N 442.515 4.096 0 1 IIAF O=C(CCCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1 96931955 KQBVXIQEHQEIMN-DEOSSOPVSA-N 426.520 4.252 0 1 IIAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(F)cc1)N1CCCCC1 100705462 XZVSLPMBSWKOEY-UHFFFAOYSA-N 436.512 4.475 0 1 IIAF CN(C)CCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1 115228179 BPQUBQCMKZSMTN-UHFFFAOYSA-N 439.400 4.421 0 1 IIAF O=C(c1cc(Cl)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1 144453668 WUHOXGAMPICNGF-UHFFFAOYSA-N 442.350 4.473 0 1 IIAF COc1cnc2c(OCc3cnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1 149737948 XDTJDXFAINRNAT-UHFFFAOYSA-N 437.381 4.344 0 1 IIAF CCC[C@H](C)C(=O)N1CCC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166427275 NTWCVRSXRCEMPQ-SFHVURJKSA-N 436.556 4.435 0 1 IIAF O=C1[C@H](Cl)C[C@@H](c2cccc3c2OCCO3)N1Cc1ccc(OC(F)(F)F)cc1 167014484 MQFSKMRWRCLMRA-CVEARBPZSA-N 427.806 4.437 0 1 IIAF COC[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1 169311856 MUBVJTWPJAIEIG-XMMPIXPASA-N 446.547 4.284 0 1 IIAF O=S(=O)(NCCNC1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1 205432062 VGWOUEGRCOAKIK-UHFFFAOYSA-N 426.969 4.096 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1OC(F)F 205735519 PYBRTGXYASJLCG-UHFFFAOYSA-N 439.465 4.076 0 1 IIAF COc1cccc(-c2nccc(N3CC[C@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)c1 261193271 ZYOGYNMKYOMFLB-SBUREZEXSA-N 432.524 4.007 0 1 IIAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 586941006 MKMHPYVUBGFFJO-SREVYHEPSA-N 446.401 4.011 0 1 IIAF O=C(CCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(Cl)cn1 587082521 RHQKNFBIINSTIW-UHFFFAOYSA-N 431.823 4.110 0 1 IIAF Cc1cc2[nH]c(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)nc2c(C)n1 587091177 HELPBWVNWPSQRU-UHFFFAOYSA-N 428.455 4.380 0 1 IIAF COc1cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1F 587107006 GLHPFZUYMBGPCV-OAHLLOKOSA-N 443.422 4.255 0 1 IIAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(O)c4[nH]2)cn3C2CC2)C1 587172360 GOXPSTXFIVTSKK-CQSZACIVSA-N 447.514 4.042 0 1 IIAF COc1ccc([C@@]2(CCN(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F 587724995 MSEPSBCCPQHKQJ-YEJXKQKISA-N 439.344 4.465 0 1 IIAF Cc1ccc2c(c1)[C@]1(N[C@@H](C)Cc3cc(Br)c(F)cc31)C(C(=O)O)=CN2C 587770634 DKTRSTZMNLOZLX-QKVFXAPYSA-N 431.305 4.093 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)([C@H]2C(=O)[C@@]3(C)CC[C@H]2C3(C)C)N1 587826544 HXDUYUZTEFJBQQ-ISPKKAFOSA-N 438.337 4.044 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(CN3CCOCC3)cs2)N1 587848958 QEXMDVIHVQKWFV-RBZFPXEDSA-N 439.394 4.280 0 1 IIAF CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 653883050 HMGRFTFFMNAXLQ-UHFFFAOYSA-N 436.383 4.334 0 1 IIAF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1ccc(OCCN2CCN(C)CC2)c(OC)c1 963230746 AEZNWZAUTYDURI-KDYSTLNUSA-N 437.628 4.067 0 1 IIAF O=C(NC1CCCC1)[C@@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cc1cccs1 4411556 CRZVIMUDNUKTIP-DYESRHJHSA-N 432.611 4.160 0 3 IIAF O=C(c1cc2cc3ccc(Cl)cc3nc2o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20210123 FFNDPPNYGBJRFU-UHFFFAOYSA-N 449.894 4.321 0 3 IIAF Cc1cc2nc3n(c2cc1C)C[C@@H]1C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N(C)[C@@H]31 36378247 PWYLNNPAXMUKHR-ZLGUVYLKSA-N 442.485 4.363 0 3 IIAF CCOC(=O)[C@]12Cc3cc(OC)ccc3[C@H]1N(Cc1ccccc1)C(=O)c1ccccc12 36382984 QLYYHVGCXBTXNX-SQHAQQRYSA-N 427.500 4.450 0 3 IIAF CC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(C(=O)N(C)C)c4)cn23)c1 61908388 KROVPMYPHWLGMO-UHFFFAOYSA-N 426.476 4.141 0 3 IIAF CC(C)c1cc(Cn2c3ccccc3c(=O)n2[C@H](C)Cn2cc(-c3ccccc3)nn2)on1 95601318 CJWDLODXIAHOEA-GOSISDBHSA-N 442.523 4.482 0 3 IIAF O=C(NCCCN1CCCC1=O)c1c(-c2ccccc2Cl)noc1-c1ccsc1 2481413 QUOICLFCACPUGG-UHFFFAOYSA-N 429.929 4.466 0 1 IIAF CN(C(=O)C1CC1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2ccsc2)CC1 12326319 XNDPCVLPAFKXKH-NRFANRHFSA-N 432.536 4.358 0 1 IIAF COc1cc(/C=C/c2cc(O)cc3c2[C@H](c2ccc(O)c(OC)c2)CC(=O)O3)ccc1O 15262407 HUNGNQPYCWAZFI-YZTRRJNXSA-N 434.444 4.432 0 1 IIAF biogenic,in-vitro O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2cc3ccccc3cc2O1 26024810 OFSGHWHEMBRMFA-NRFANRHFSA-N 436.552 4.059 0 1 IIAF CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccc(OC)cc2)n1 28525064 OGSSCCCBNJBCEA-UHFFFAOYSA-N 437.427 4.499 0 1 IIAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@@]1(C2)[C@@H](C)CC[C@H]2C(C)(C)OC(=O)C=C[C@@]21C 35457301 TYKXJXKTHLDLER-RZBSDAABSA-N 440.536 4.068 0 1 IIAF O=C1CS[C@@H](c2c(Br)cccc2Br)N1Cc1ccccn1 40405822 GFWIMDJRXHUFDG-HNNXBMFYSA-N 428.149 4.381 0 1 IIAF COc1ccc(C[C@]2(c3ccc(F)cc3)N=C(N)N(CCCc3ccccc3)C2=O)cc1 45201332 KTHPUBLGYOSWQR-AREMUKBSSA-N 431.511 4.062 0 1 IIAF NC(=S)Nc1cccc(OCCCCCN2CCN(c3ccc(Cl)cc3)C2=O)c1 45253590 BXIWBFFCOPRROD-UHFFFAOYSA-N 432.977 4.487 0 1 IIAF c1ccc(CNCc2ccc(CN3CCNCCCCCc4cccc(n4)CC3)cc2)nc1 45318592 QFZFHODNAYEZEY-UHFFFAOYSA-N 443.639 4.127 0 1 IIAF Cc1cccc(-c2ccccc2)c1Nc1nc(N(C)Cc2ccc3c(c2)OCO3)[nH]c(=O)n1 64539319 UZZMYRUNKVAXKW-UHFFFAOYSA-N 441.491 4.249 0 1 IIAF CC(C)c1ccccc1OCCN1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1 95577293 IXEYQNFHDYVRSV-UHFFFAOYSA-N 434.577 4.018 0 1 IIAF OC[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]2CN(Cc3ccncc3)CCCCN12 95874504 DHRZOFWSMUHDRO-OYUWMTPXSA-N 431.555 4.312 0 1 IIAF Cc1ccc([C@H]2C[C@@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C/I)N3C)cc1 100866197 JYVUVBBGJVSAKX-QHSWERADSA-N 425.310 4.053 0 1 IIAF O=C(NCCc1ccccc1)[C@@H]1CC[C@@]23CCN(CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 101503995 GZXQLSMWBRUUDH-MHZHKKNFSA-N 444.619 4.447 0 1 IIAF CC[C@@H](C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CCC(C)(C)C4)[nH]c2c1)N1CCOCC1 148224691 PVISOYBMIRDZIW-QHCPKHFHSA-N 449.599 4.147 0 1 IIAF O=C(C[C@H]1CCCO1)N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 165652970 ZMMPGBYLZCIUKQ-ISKFKSNPSA-N 446.551 4.251 0 1 IIAF O=c1[nH]c2ccc(OCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1 200021666 ARPHSPFYEOAIMK-UHFFFAOYSA-N 435.355 4.144 0 1 IIAF O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261130616 LAGLIYNPBAJZEJ-CEMLEFRQSA-N 442.600 4.229 0 1 IIAF Cc1c(Cl)ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12 586951548 QIGXPKQUNRCBET-UHFFFAOYSA-N 440.750 4.395 0 1 IIAF O=S(=O)(c1ccc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1)C(F)(F)F 586979843 WSHKEFRLLYEJHD-UHFFFAOYSA-N 440.628 4.334 0 1 IIAF CC(=O)N[C@H](Cc1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccc(Br)cc1 586983994 BKJRRGNHRIKSMZ-GFCCVEGCSA-N 428.117 4.447 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3c(S)nc(S)nc3[nH]1)N2 587031254 PTNMNGYGCDADJC-PUSOHNNWSA-N 436.613 4.057 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc4c(cc3[nH]1)OCC(=O)N4)N2 587033250 XTRAIDNGBZRLGO-MIJYTDESSA-N 441.538 4.021 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(C3(C(=O)OC(C)C)CC(F)(F)C3)nc2c1 587130902 SUAKFRTUKRAPPR-UHFFFAOYSA-N 445.260 4.121 0 1 IIAF O=C(O)[C@@H]1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)ccc2O1 587550404 AEURHBSVENTWJW-YDHSSHFGSA-N 438.819 4.138 0 1 IIAF C[C@H](Oc1cccnc1)[C@@]1(/C=C/N(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569223 FYEHTDXDKGMYJS-KYJIAJGPSA-N 432.476 4.030 0 1 IIAF C[C@]1(CCCOc2ccccc2C(N)=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577434 KIQXZGULELQDOE-SQJMNOBHSA-N 433.460 4.071 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587745169 VNUBRWHUTGHDEJ-XUSGNXJCSA-N 448.336 4.325 0 1 IIAF COc1ccc([C@](C)(O)C[C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1 962925553 ZLJYROCJMUXFIR-BFLUCZKCSA-N 449.503 4.131 0 1 IIAF O=C(O)Cn1cc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21 962956512 LYSLLWXYXMNKNQ-JOCHJYFZSA-N 444.453 4.486 0 1 IIAF CCOP(=O)(C[C@@]1(CC)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)OCC 962964960 KGJAEUSXMKZPAG-CXAGYDPISA-N 425.796 4.089 0 1 IIAF CCCOc1c(O)cc(Br)c2c1CN1CCc3cc(OC)c(O)cc3[C@@H]1C2 1772608929 APIFLWWBMVHSHA-KRWDZBQOSA-N 434.330 4.313 0 1 IIAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3c(F)cc(Cl)cc23)ncc1F 1857551479 ALIJFOHSZWRCPJ-WRQLEZRVSA-N 432.858 4.280 0 1 IIAF C[C@H]1c2cccc(-c3cn[nH]c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl 1857563286 GTKPERCIOSBVNI-DZGCQCFKSA-N 430.335 4.433 0 1 IIAF COc1ccc(Cc2cn(C)c3ccccc23)cc1C(=O)NS(=O)(=O)c1ccccc1C 1857588465 RKVZKMSWJPWTQT-UHFFFAOYSA-N 448.544 4.205 0 1 IIAF CC(=O)n1cc(C(=O)Nc2cc(CO[C@@H]3CCCCO3)cc(C(=O)O)c2)c2ccccc21 1857632840 MBYTWRXIPXJQJP-JOCHJYFZSA-N 436.464 4.295 0 1 IIAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)OC(=O)C=C[C@]21C 2356321166 TYKXJXKTHLDLER-KJSYNHLVSA-N 440.536 4.068 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 2356619725 RQPAECNWOARMKD-SOQKBXNKSA-N 429.645 4.258 0 1 IIAF Cc1ccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 23408314 BLYSWWRFIZSMOX-SANMLTNESA-N 431.576 4.383 0 3 IIAF CN(C(=O)c1cccc(NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1)C1CCCC1 61958643 KPPZZSWFKRLWHZ-GOSISDBHSA-N 429.561 4.287 0 3 IIAF CCC(C)(C)NC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 13827165 SKCVVIVPLRIUJX-KMQSCTNJSA-N 440.540 4.114 0 1 IIAF Nc1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1 29059030 BQPAIVOCCIJWHI-UHFFFAOYSA-N 427.412 4.073 0 1 IIAF CC[C@@]1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)/C(=C/C(=O)OC)C1 29478738 LDINQYNJLOATHW-ALWYCYHKSA-N 445.523 4.129 0 1 IIAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)Nc1ccccc1 43527154 JKAOXIMCAIJEKW-CMTIAEDTSA-N 446.639 4.473 0 1 IIAF biogenic COc1ccc(Oc2nc(NCCCCCO)nc(N3CCC[C@H]4CCCC[C@@H]43)n2)cc1 82066853 OZSMHPPOAWEYHS-NQIIRXRSSA-N 441.576 4.406 0 1 IIAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCC(C)C)c2cc1OC 82127382 ALTUGOHXVPNDPV-QGZVFWFLSA-N 430.549 4.025 0 1 IIAF O=C(c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccccc1F)N1CCOCC1 82151184 WVKXERSCCJESRJ-UHFFFAOYSA-N 440.906 4.063 0 1 IIAF O=C(c1cnn2c1N(C(=O)Nc1cccc(F)c1)[C@H](c1ccccc1)C2)N1CCCCC1 82153939 UOPTVCSGBRWBEE-NRFANRHFSA-N 433.487 4.442 0 1 IIAF O=C(Nc1cccnc1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 96258244 KWQYOYGXHUDXPO-UHFFFAOYSA-N 444.579 4.470 0 1 IIAF CCN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117682458 NOURLRCLQWYULH-UHFFFAOYSA-N 442.571 4.375 0 1 IIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H]2OC[C@@]2(CCCCc2ccccc2)C[C@@H]3[C@H]1C5 253634989 XGNOSTNMNVXBPR-SFLWRXJFSA-N 431.576 4.469 0 1 IIAF Cc1nn(C(C)C)c2c1[C@H](c1ccc(F)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O 261114323 IMYHVLQAXUTNRG-FQEVSTJZSA-N 436.466 4.460 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccnc(Cl)c3[nH]1)C(=O)OC2 586915228 JJFFPBSYGJFREM-NYYWCZLTSA-N 427.888 4.426 0 1 IIAF O=C(O)CSc1ncccc1-c1nc2cc(Br)c(OC(F)(F)F)cc2[nH]1 586966455 DZHAUNMQFADFGY-UHFFFAOYSA-N 448.220 4.463 0 1 IIAF N[C@H](Cc1cccc(Br)c1)c1nc2c(Br)cnc(Cl)c2[nH]1 586983395 BZVCRVUBBZWSEH-SNVBAGLBSA-N 430.531 4.379 0 1 IIAF CC(=O)N[C@H](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1ccc(Br)cc1 586984794 IYSYBBVMVXAGFE-GFCCVEGCSA-N 438.228 4.067 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(F)c(F)c(N)c4F)[nH]c3c2)cc1 587136234 DXASMKJFLLGCNV-UHFFFAOYSA-N 448.426 4.039 0 1 IIAF CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(-c2cc3c4c(cccc4n2)CC3)c1 587213953 UBMKHUMLLYGCCZ-OAQYLSRUSA-N 447.579 4.477 0 1 IIAF C[C@@]1(CC(=O)NCc2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330902 GDMCBBNJZCIYPO-NOZRDPDXSA-N 437.442 4.495 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(N3C[C@H](C)CS3(=O)=O)c1)CC2=O 587493942 URJSZTLBRJIDPN-NPMXOYFQSA-N 429.538 4.011 0 1 IIAF CCn1ncc(Br)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540155 LGIQMHMCRJLCPL-UZLBHIALSA-N 429.270 4.248 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCCc1[nH]nc(Nc3ccccc3)c12 587592419 GZNMDZYARDSZBL-GJZUVCINSA-N 439.471 5.052 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587740458 KDNKZCDWZAOZTO-RCDICMHDSA-N 449.364 4.459 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3c2cnn3-c2ccccn2)N1 587759795 MYCNBPHULQHRPK-ASSNKEHSSA-N 427.321 4.283 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OCc3ccccc3)C2)N1 587766245 GIJGBBVKQHSOGJ-QKKBWIMNSA-N 433.321 4.360 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(C)(C)Cc3nc(O)c(C(=O)O)cc32)N1 587778936 OZCLHNURQVKGHK-UZJPJQLHSA-N 449.320 4.137 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccc(C)cc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587812555 ZQXXKAZRBASION-JLCFBVMHSA-N 448.332 4.381 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(S(C)(=O)=O)cc1 587866787 POULIBJGMWTCQC-UHFFFAOYSA-N 438.427 4.060 0 1 IIAF COCCCN1CCc2ccc(OC)cc2[C@@]1(C)C12C[C@H]3C[C@@H](CC(C(=O)O)(C3)C1)C2 961316845 CVKHWLLHHHNZFI-WNKSDOEYSA-N 427.585 4.476 0 1 IIAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C(=O)O)(c2cc(Br)ccc2OC)N1 962959962 VOPOPRKMFWWEEB-YEJXKQKISA-N 429.314 4.192 0 1 IIAF COc1ccc([C@]2(c3ncccc3C)NCCc3cc4cccc(OC)c4nc32)cc1OC 963029356 CJFNFYDJZYKOEN-HHHXNRCGSA-N 441.531 4.402 0 1 IIAF C[C@@H]1CC[C@]2(C)N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](C[C@H](O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 2356366142 AZGPMTJYEKEBGD-DFQHVXTISA-N 445.688 4.068 0 1 IIAF CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356481986 DOMPIYLJQFTRGI-HEEYKMJGSA-N 436.677 4.381 0 1 IIAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC3CC3)C[C@H](c3ccc(F)cc3)N12 2356607814 RWXSJUDIIKQNOG-QODFHFCMSA-N 433.527 4.404 0 1 IIAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)c2ccccc2F)CC[C@@]1(C)O 2356613392 KIRQYYKSEAIWRV-TXTKFYIRSA-N 432.561 4.146 0 1 IIAF COC1=CC(=O)O[C@@]2(c3ccccc3)[C@@H](c3cc(OC)cc(=O)o3)[C@H](c3ccccc3)[C@H]12 2356697321 DBHBMBNEFFRYOE-KEVKATSASA-N 430.456 4.128 0 1 IIAF CC(C)=CCc1cccc2c1NC(=O)[C@@]21C[C@@]23CN4[C@H](C)CCC[C@@]4(C[C@H]2C1(C)C)C(=O)N3 2356719097 OFVLVORZFFTHHV-MJPWRVQDSA-N 447.623 4.317 0 1 IIAF Cc1c(O)c(C)c2c(c1O)C(=O)O[C@](C)(Oc1cc(O)c3c(c1C)[C@@H](C)[C@@H](C)OC3)C2 2356852155 QNPFUVLURYJZBM-XDQHBENESA-N 428.481 4.259 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055058 XFBQSWPQPQYWHH-UOXRKKOCSA-N 438.330 4.291 0 1 IIAF O=C(OCCCc1ccc(Cl)cc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1 13441787 AZDRINAYWJYLCW-NRFANRHFSA-N 435.973 4.200 0 1 IIAF O=c1n(CCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)nc2n1CCCCC2 13447913 ULMLQQIXYMUQNH-UHFFFAOYSA-N 428.580 4.369 0 1 IIAF COc1ccc2c(C(=O)[C@@H]3CS[C@@H](c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1 13737555 MOKQUZDOINUGOC-RXVVDRJESA-N 439.537 4.415 0 1 IIAF CCCCCc1ccc(S(=O)(=O)NCCc2nc[nH]c2-c2ccc(OC)cc2)cc1 14978193 BETXSZGRJHQKGX-UHFFFAOYSA-N 427.570 4.339 0 1 IIAF COC[C@H](Cc1ccc(OC)c(OC)c1)[C@H](COC)Cc1cc(OC)c(OC)c(OC)c1 15272000 KEVXWQLHGVBCQZ-PMACEKPBSA-N 448.556 4.040 0 1 IIAF biogenic CCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12 26487417 DDMYNHBVPCPEHU-UHFFFAOYSA-N 438.535 4.146 0 1 IIAF CC(C)[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)N1Cc1ccccc1)C(=O)OCc1ccccc1 28530225 RPOWSWXHRMOKOW-FUFUOGOSSA-N 442.559 4.496 0 1 IIAF CC(C)OC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2CCF 29334236 NVIWNKDTUFBAPU-BDXSIMOUSA-N 445.316 4.149 0 1 IIAF COc1cccc(OC)c1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1 40955916 XDMUHNCCYHIUIM-HSZRJFAPSA-N 449.547 4.031 0 1 IIAF COC(=O)/C=C/c1ccccc1-c1ccc(-c2cc(=O)cc(N3CCOCC3)s2)cc1 101410749 LVJQLJAFVZYPSC-ZHACJKMWSA-N 433.529 4.465 0 1 IIAF COCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695479 WQYCSZMNJHLTPM-XZOQPEGZSA-N 447.487 4.428 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1ccc(F)c(F)c1 261112063 IFBLHWUFLQIWJR-IBGZPJMESA-N 426.419 4.290 0 1 IIAF CC(=O)[C@H]1CCc2c(nc(-n3c(CN)cc4ccccc43)nc2NCc2ccccc2)C1 261173568 UIJSOBQYKAPEFB-IBGZPJMESA-N 425.536 4.185 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(F)cnc(Cl)c2[nH]1 586935980 KWHLUTZLIWOGGC-CYBMUJFWSA-N 442.969 4.140 0 1 IIAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(C(F)(F)F)cc2[nH]1 586946089 NRUGGBXLOUHIIS-CQSZACIVSA-N 439.459 4.014 0 1 IIAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 586980147 LHRHIQMZBXSUQF-UHFFFAOYSA-N 445.248 4.050 0 1 IIAF C[C@@H](c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)n1cc(Cl)cn1 587081884 HVXVVMGAXVEFMH-NSHDSACASA-N 436.324 4.476 0 1 IIAF Cc1ccc2c3c(c4c(nc13)CCN(C[C@@H]1CCCCO1)C(=O)C4)-c1ccccc1C2=O 587098376 UJCFCQMTGTWNHE-KRWDZBQOSA-N 426.516 4.251 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)nc-2[nH]1 587134861 PFOURMHCGBQDIN-VOTSOKGWSA-N 433.340 4.488 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(Cc1ccncn1)c1ccc(F)cc1 587572664 TWHFWAZEWYELAS-RCZVLFRGSA-N 428.419 4.421 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCN(C(=O)OCc1ccccc1)C2 587584600 YZNXNGVOGZBLNY-SQJMNOBHSA-N 431.444 4.135 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(F)cccc2N2CCOCC2)N1 587723617 XZTKHMWMLQNGSD-LRTDBIEQSA-N 437.328 4.362 0 1 IIAF Cc1ccc2c(c1)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C(C(=O)O)=CN2C 587770637 DKTRSTZMNLOZLX-XUSGNXJCSA-N 431.305 4.093 0 1 IIAF COC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802893 ODJWLICXGJEFAK-WSVYEEACSA-N 447.304 4.029 0 1 IIAF COc1ccc2c(c1)[C@](C)(c1ncc(C(F)(F)F)cc1S(C)(=O)=O)N(C(C)C)CC2 962095737 WHXUBGVBYSQEBO-HXUWFJFHSA-N 442.503 4.043 0 1 IIAF CCOC(=O)C[C@@]1(c2cccs2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963196203 SFFBGSMQAOZWDD-SGTLLEGYSA-N 447.862 4.216 0 1 IIAF CC(C)CCOc1cccc2occ(CN(CCO)C(=O)Oc3ccccc3)c(=O)c12 1772623900 DTQLYOXGXBFJND-UHFFFAOYSA-N 425.481 4.211 0 1 IIAF CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cnn(C(C)C)c4)n3)cc2F)CC1 1857586060 ZKWFPNPBEPCISP-UHFFFAOYSA-N 427.503 4.085 0 1 IIAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc([C@@H](C)O)ccc3s1)CCNC2 1857600593 SFQRFAFJMLGSCS-CYBMUJFWSA-N 444.626 4.050 0 1 IIAF C[C@H](CO)CC[C@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356536249 HJMSZKKOQIZOLJ-VZGKAELFSA-N 434.661 4.303 0 1 IIAF CCC(CC)c1cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC2CCOCC2)nc(-c2ccncc2)n1 2356809885 ATXVKZRMGAMXNZ-OEMFJLHTSA-N 449.643 4.389 0 1 IIAF NC(=O)c1cccc(-c2cnc3c(Nc4cccc(OC(F)(F)C(F)F)c4)nccn23)c1 61904378 ACCPPBJSZSVPDQ-UHFFFAOYSA-N 445.376 4.476 0 3 IIAF CCCCNC(=O)[C@H](C(C)=O)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 205861228 KSIFPJPRATULPB-QFIPXVFZSA-N 449.378 4.439 0 3 IIAF O=C(Nc1cccnc1)c1csc(N2CCN(Cc3cccc(C(F)(F)F)c3)C2=O)n1 206020702 NWIBBQBGPPWXRB-UHFFFAOYSA-N 447.442 4.251 0 3 IIAF CCCc1nc2c(C)ccnc2n1Cc1ccc2c(c1)O[C@@](C(=O)O)(c1ccccc1)O2 598483 RXDJJTGXVFZBTB-RUZDIDTESA-N 429.476 4.449 0 1 IIAF CCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 5518966 ZEBQELDBCIBMMZ-KRWDZBQOSA-N 443.565 4.365 0 1 IIAF COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cc2)cc1 13473897 IJTODUASIQRBBU-QHCPKHFHSA-N 425.573 4.191 0 1 IIAF COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2 13643295 FLDRISVQKHOVEE-VWLOTQADSA-N 443.591 4.495 0 1 IIAF COC(=O)c1ccc(Cn2cc(NC(=O)c3noc4c3C[C@@H](C(C)(C)C)CC4)cn2)cc1 29054817 QEESFLMJNVWIOZ-KRWDZBQOSA-N 436.512 4.109 0 1 IIAF CCOC(=O)[C@]12Oc3ccc(Cl)cc3[C@H]1[C@H]1c3cc(Cl)ccc3O[C@]12C(=O)OCC 31519996 PACDPKWNDSWLNT-MTIDIVMFSA-N 449.286 4.263 0 1 IIAF CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)cn1 73390854 MMCWBZCSGNCOMQ-UHFFFAOYSA-N 432.480 4.442 0 1 IIAF CC1CCN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccccc3)n2)CC1 82133109 DLRHVLYQBFKQJQ-UHFFFAOYSA-N 430.508 4.039 0 1 IIAF Cc1oc(-c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2)nc1-c1ccccc1 82162925 ZERXSRPCLAHCEX-FQEVSTJZSA-N 439.519 4.476 0 1 IIAF COc1ccc2c(c1OC(=O)c1ccccc1)CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 95594126 CKRCAZQJQIFARK-NRFANRHFSA-N 429.472 4.299 0 1 IIAF CCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4[C@]31CCN(CC1CC1)[C@@H]2C5 100878978 KQAUZBBJUMKUBZ-XHEWTTNRSA-N 441.575 4.190 0 1 IIAF CS(=O)(=O)c1cccc(-c2csc3ncnc(NCCc4ccc(O)cc4)c23)c1 114804913 PBBQNMMJZZDBAK-UHFFFAOYSA-N 425.535 4.122 0 1 IIAF C[C@]1(c2ccccc2)COC(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 116187641 DQPPUAJBGMMEAY-XMMPIXPASA-N 437.463 4.053 0 1 IIAF O=C(OCCC[18F])[C@@H]1[C@@H](c2cccc(/C=C\I)c2)C[C@@H]2CC[C@H]1N2 169292929 CYHDCZGFQGQXJH-GFGIADFRSA-N 442.303 4.219 0 1 IIAF CCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1cccc(Cl)c1F 198923190 INKMAJHFDLGSLX-UHFFFAOYSA-N 439.921 4.119 0 1 IIAF c1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc3ccccc3c2)nc1 201653613 JQZJBHLTWMYVSN-UHFFFAOYSA-N 425.580 4.011 0 1 IIAF COc1cc2c(cc1-c1c(C)noc1C)ncc1c2n([C@H](C)c2ccccn2)c(=O)n1C 223077379 MKOMUKJUMGJJEX-CQSZACIVSA-N 429.480 4.173 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 299884470 TVYUNDBXUDSSSR-ZQBYOIRZSA-N 438.330 4.291 0 1 IIAF Cc1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 586978322 OFGJCADKWDREOZ-LBPRGKRZSA-N 425.124 4.344 0 1 IIAF CS(=O)(=O)c1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1 587002646 XTZUMFIHXBNSQL-UHFFFAOYSA-N 431.311 4.461 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@H]1c1ccccc1Cl 587060720 CVVKVGXMCBSKQQ-VBKZILBWSA-N 445.878 4.147 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(Br)c(O)cc1O 587542109 WVRMSHPDPGSHKV-PXNSSMCTSA-N 429.222 4.269 0 1 IIAF CC(=O)OC[C@@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570020 UAMGPTFIXFJPGT-REWPJTCUSA-N 426.371 4.091 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587770860 RMYNCLIZCYWIID-XYQZQXQFSA-N 425.342 4.347 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)OC(C)(C)C)(C2=COCCC2)N1 587834943 NLGUYSDJKNTMPP-ODXCJYRJSA-N 426.326 4.354 0 1 IIAF C[C@H](Cc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1)n1ccc(C(F)(F)F)n1 587923827 QRHLUJAIHDTXFV-LLVKDONJSA-N 430.477 4.201 0 1 IIAF CCn1cc([C@]2(CC(=O)C(F)(F)F)c3cccc(F)c3CCN2[C@H]2CCSC2)cn1 962694772 FCXONUNWDMWGJF-MGPUTAFESA-N 441.494 4.171 0 1 IIAF Cc1c(O)ccc2c1[C@](c1ccc(CN3CCCCC3)cc1)(C1CCC1)N[C@H](C(=O)O)C2 963556334 WRMCZIWFOZMXLX-WNCULLNHSA-N 434.580 4.329 0 1 IIAF NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(-c5ccccc5)cc4)nc3s2)cc1 1772649163 ZJXLZMFNWAACEX-UHFFFAOYSA-N 432.530 4.439 0 1 IIAF C[C@@H]1CN[C@@H]2[C@@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 1857626771 ZPTJKUUQUDRHTL-SRDUQSLHSA-N 430.677 4.304 0 1 IIAF Cn1cc(CN2C[C@H]3C[C@H]2C(=O)N(Cc2ccccn2)c2ccccc2O3)c2ccccc21 2356291346 REARKJIAYVYYNV-BWKNWUBXSA-N 438.531 4.142 0 1 IIAF CC1(C)C[C@@H](NC(=O)c2ccccc2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 2356830083 JEAWDPPGGHIQAA-PJTSNVSCSA-N 426.601 4.155 0 1 IIAF O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 592073 GKSHSRPPQWZQCC-UHFFFAOYSA-N 431.923 4.205 0 1 IIAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4207165 NINUTLWFTDMYCK-ADYITMSISA-N 442.943 4.250 0 1 IIAF O=C(SCCCc1ccccc1)[C@@H]1[C@H]2CC[C@H](C2)N1S(=O)(=O)Cc1ccccc1 13554306 UCFLXLDQPRASBY-BDTNDASRSA-N 429.607 4.262 0 1 IIAF CCCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682627 IQMBNDWOOAIOLL-UHFFFAOYSA-N 442.400 4.448 0 1 IIAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OCc2cccc3ccccc23)nc1 28569797 CXZUPHAINVCEBZ-UHFFFAOYSA-N 447.438 4.422 0 1 IIAF CCN(CCCCOC(=O)c1ccc2c(c1)OCO2)[C@@H]1CCc2cc(OC)ccc2C1 28765382 YCHDTRCUVPRBMJ-OAQYLSRUSA-N 425.525 4.240 0 1 IIAF CN(C)Cc1ccn2c(-c3ccnc(NC(=O)C4CC4)n3)c(-c3ccc(F)cc3)nc2c1 28963725 QNIFAASGNLDODC-UHFFFAOYSA-N 430.487 4.008 0 1 IIAF CCn1c(=O)cc(Oc2cc(C(=O)NC3CC3)ccc2C)c2cnn(-c3ccc(F)cc3)c21 43120232 QOPXETBXXJMWAF-UHFFFAOYSA-N 446.482 4.339 0 1 IIAF O=C(O)c1cc2c3ccccc3n(Cc3ccccc3)c2c(CCN2CCC[C@H]2C(=O)O)n1 45299213 XCPNGUVKDCZHFL-QHCPKHFHSA-N 443.503 4.028 0 1 IIAF NC(=O)c1ccc2c(c1)CCCN2c1cc(F)c(CNC2Cc3ccccc3C2)c(F)c1 66251879 HOFDLRTVYHOXTG-UHFFFAOYSA-N 433.502 4.405 0 1 IIAF Cc1ccc(NC(=O)N2CCc3nc(-c4ccc(Cl)nc4)nc(OC(C)C)c3C2)cn1 68248113 RUXQZFYHUZKTJB-UHFFFAOYSA-N 438.919 4.273 0 1 IIAF O=C(Nc1cccc(O)c1)c1ccc(OCCCN2CCCC2)cc1OCc1cccnc1 72182342 VVVKRAXPLJPTMG-UHFFFAOYSA-N 447.535 4.483 0 1 IIAF Oc1cccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2C[C@@H]2CCCO2)c1 82187071 SWSRDILEDUYUAP-FQEVSTJZSA-N 433.487 4.172 0 1 IIAF COc1ccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)cc1 84635113 IDEUSVQRLWLHPE-FQEVSTJZSA-N 431.540 4.070 0 1 IIAF COc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1OC 96173056 CHOSDPFKVBBAJD-UHFFFAOYSA-N 446.551 4.056 0 1 IIAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@H]2c2cccc(Cl)c2)c1 103185132 XSAAIZAQHZBPRH-KRWDZBQOSA-N 441.734 4.030 0 1 IIAF CCCOc1ccc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)cc1OC 103539640 JRGPARNQXYHSKW-QHCPKHFHSA-N 440.540 4.151 0 1 IIAF CC1=C(C(=O)N2CCOCC2)[C@H](c2cc(Br)ccc2F)C2=C(O)CCCC2=N1 103539856 VRKMHWYZSDYOIL-IBGZPJMESA-N 449.320 4.255 0 1 IIAF CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(OC(F)(F)F)cc2)C2=C(O)CCCC2=N1 103887238 GISMYJHTSWHDQW-IBGZPJMESA-N 436.430 4.252 0 1 IIAF Cc1cncc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 146975590 RAJLOIHWYHFCNR-UHFFFAOYSA-N 426.402 4.451 0 1 IIAF N[C@H](CNc1nc(-c2ccncc2)nc2c(Br)csc12)Cc1ccccc1 207421998 MWNGNWLKSYGMCI-HNNXBMFYSA-N 440.370 4.498 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1 299877780 HWIYTDMGUKFMEW-XCGBXUDZSA-N 443.565 4.436 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cnc(C)c(Br)c3C)[nH]c2c1 586979803 VWICEAWMFYMRBY-UHFFFAOYSA-N 437.363 4.035 0 1 IIAF CCOC(=O)c1ccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587002477 GPPSVKPPWCSZSH-LBPRGKRZSA-N 429.270 4.138 0 1 IIAF CC(=O)Nc1ccc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587576055 DZQVRWFNFZDFLV-RCZVLFRGSA-N 447.443 4.073 0 1 IIAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ncc(Br)nc1Cl 587656571 GHRUGFRZNCRSRP-UHFFFAOYSA-N 431.652 4.398 0 1 IIAF CCOc1ccc(-c2nn(C(=O)Cc3c(C)noc3C)c(=O)c3ccccc23)cc1OCC 587670727 HPFUNBFHJUDFSG-UHFFFAOYSA-N 447.491 4.349 0 1 IIAF CCN1C(=O)[C@H]([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)C(=O)c2ccccc21 587766599 GLICZROMUQATRJ-PSIQCNSWSA-N 445.332 4.203 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2cccnc2)(c2cccnc2)N1 587773091 HXPROTHKCQGXKH-JLCFBVMHSA-N 440.316 4.429 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c[nH]nc2-c2ccc3c(c2)OCCO3)N1 587798063 UGJIEZUWVDGNFZ-WSVYEEACSA-N 444.304 4.373 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(CC3=CCCc4cc(OC)ccc43)[nH]c2c1 587935737 UWVBLCADWLIQJV-UHFFFAOYSA-N 425.554 4.174 0 1 IIAF Cc1ccc([C@]2(c3ccc4nc(O)oc4c3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1 963032760 SPBBVOLCKGYGEZ-YHAMSUFESA-N 425.488 4.187 0 1 IIAF COC(=O)CCC(=O)Nc1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1 1772578815 SUKOIIJJKMQGFR-UHFFFAOYSA-N 441.296 4.075 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C[C@@H]32)C1 2356484049 HSGVMDCMKQIIEL-AVXKQREQSA-N 434.573 4.434 0 1 IIAF COc1ccc(-c2cc(NC=O)c3ncc(-c4ccc(OC)c(OC)c4)n3c2)cc1OC 61926965 AMSYDBMAHCWFLR-UHFFFAOYSA-N 433.464 4.271 0 3 IIAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1 4295911 ZSZGBLJSRKXOBI-ILBGXUMGSA-N 448.494 4.294 0 1 IIAF C=CC(=O)Nc1ccc2ncnc(Nc3ccc(CN(C)C)c(Br)c3)c2c1 13806941 MWAIFRUFCZCDIF-UHFFFAOYSA-N 426.318 4.322 0 1 IIAF C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(Cl)cc1 40956992 WGIUKIIJJIOZCA-AWEZNQCLSA-N 447.366 4.092 0 1 IIAF CCOC(=O)CN1C(=O)[C@]2(O[C@@H](COc3ccccc3)CC3=C2CCC3)c2ccccc21 66167159 VSOACGVRXVQDJK-FQRUVTKNSA-N 433.504 4.140 0 1 IIAF O=C(Nc1ccccc1Cl)N1CCC(O)(c2nc(-c3ccc4ccccc4n3)no2)CC1 72180376 PZGRTKVEJGNJNV-UHFFFAOYSA-N 449.898 4.454 0 1 IIAF COCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC(F)(F)C2 95558866 JPVZEZAJUNSTNS-UHFFFAOYSA-N 428.888 4.154 0 1 IIAF NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1 113150100 RFOYLHJUGAYDMK-XMMPIXPASA-N 425.488 4.273 0 1 IIAF CC(C)C(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1 116258283 KWBFBPNBNAGYQA-SANMLTNESA-N 440.503 4.007 0 1 IIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCCC4)cc3)oc2c1 139338250 AKNRYYNNBAWWSI-KRWDZBQOSA-N 432.524 4.220 0 1 IIAF O=C(c1ccc2ccccc2n1)c1[nH][nH]c2c(O)n(-c3cccc(C(F)(F)F)c3)c(=O)c1-2 169692316 PQJQPRSZDDNLBL-UHFFFAOYSA-N 438.365 4.102 0 1 IIAF CC(=O)O[C@@H]([C@H]1COc2ccc3c(=O)cc(-c4ccccc4)oc3c21)C(C)(C)OC(C)=O 211599629 ZSZZBDOVOVYPPS-UUOWRZLLSA-N 436.460 4.209 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 218971132 BJDQQOUROBDUBI-HIIGZGGBSA-N 442.600 4.480 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 586937525 QBYKPGGGKPOHPU-CQSZACIVSA-N 447.479 4.494 0 1 IIAF Cc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1F 586949901 FVNJBOBZIHDAEC-UHFFFAOYSA-N 439.468 4.249 0 1 IIAF CCN1C(=O)[C@H](c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)C(=O)c2ccccc21 586988687 WGOLTDDDPZGLNG-HSZRJFAPSA-N 434.451 4.485 0 1 IIAF Brc1cc2c(cc1/C=C/c1nc3ccc(CN4CCOCC4)cc3[nH]1)OCO2 586998356 IGZWJRGSUVPZPV-DUXPYHPUSA-N 442.313 4.057 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cnc(C(F)(F)F)[nH]c-3n1)N2 587031534 OJULPELVUKPCQJ-VUMIPSPVSA-N 440.476 4.450 0 1 IIAF FC(F)c1c(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cnc2ncnn12 587128508 OEOUDWBYANUPOI-UHFFFAOYSA-N 433.138 4.387 0 1 IIAF COc1cc(-c2nc3ccc(I)cc3[nH]2)nn1-c1ccccc1F 587155961 JSTLRRFFDHFUPG-UHFFFAOYSA-N 434.212 4.168 0 1 IIAF COC(=O)c1cc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2cn1 587178671 IKXYQLGZNVZUEN-UHFFFAOYSA-N 447.154 4.035 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1c(I)ccnc1F)CC2=O 587473290 ZNYOTHIYASWTPJ-CQSZACIVSA-N 427.213 4.190 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCC(=O)NCC2CC2)N1 587753100 FYUYVFDIFYMVDG-XMHCIUCPSA-N 447.348 4.117 0 1 IIAF CC[C@]1(Cc2nc3cc(I)cnc3[nH]2)CC(=O)c2ccccc2C1 587959527 GETIJSGPPHSIBY-LJQANCHMSA-N 431.277 4.331 0 1 IIAF COc1ccc2c(c1OC)[C@H](c1cc3c(O)ncc(Br)c3o1)N(C)[C@@H](C)C2 962627948 NSIFXIFWWWLBIO-BTDLBPIBSA-N 433.302 4.279 0 1 IIAF Cn1cncc1[C@@]1(c2ccc3c(c2)OCCO3)c2ccsc2CCN1Cc1ccco1 962708993 QFEFAEZETMUZRB-XMMPIXPASA-N 433.533 4.196 0 1 IIAF COc1cc(OC)c([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1OC 963193372 JTXUGBDBHUCITI-KDOFPFPSSA-N 445.821 4.073 0 1 IIAF Cc1ccc(-c2cc3c(=N[C@@H](Cc4cccc(F)c4)P(=O)(O)O)nc[nH]c3s2)cc1 1772622447 ASWGUDOBPNZODI-LJQANCHMSA-N 443.440 4.386 0 1 IIAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(SC(F)(F)F)c2cn1)c1ccccc1 1772646629 FNHSJURZRAPAKT-AWEZNQCLSA-N 425.436 4.204 0 1 IIAF O=C1c2cccc(F)c2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857772946 PWILDKRUNPVJAN-UHFFFAOYSA-N 437.540 4.239 0 1 IIAF CCC[C@H](C)Nc1ncc2c(-c3ccnc(C(=O)OC)c3)cn([C@H]3CC[C@H](O)CC3)c2n1 1857774516 CGBNPMZFTROLIN-SZMVWBNQSA-N 437.544 4.356 0 1 IIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCC4)CCC[C@@H]3[C@@H]2[C@@H]1C 2356296990 PJGKACRZQGZYGB-SYWSCZAWSA-N 443.584 4.410 0 1 IIAF C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@H](C)c4nc(NS(=O)(=O)c5ccccc5)sc4C[C@@]3(C)CC[C@H]12 2356314287 XWASZRZFTLHSOU-OTXGYYINSA-N 446.594 4.198 0 1 IIAF C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)Cc2ccccc2)C1 13823446 QXEJOEBXRQAVIM-KQGSDPMOSA-N 438.564 4.392 0 1 IIAF OCCCNc1cc(-c2ccnc(Nc3cccc(OC(F)(F)C(F)F)c3)n2)ccn1 14947951 LZJBQFGZJIYHES-UHFFFAOYSA-N 437.397 4.313 0 1 IIAF COc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CNC(=O)N1CCN(C)CC1 29249319 AZACBQCVYISLJE-UHFFFAOYSA-N 439.947 4.097 0 1 IIAF COc1cc(Nc2ncc(Br)c(Nc3ccccn3)n2)cc(OC)c1OC 36348567 UWKNRTNSHIRWFJ-UHFFFAOYSA-N 432.278 4.147 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)Oc4c(c(O)cc5c4CNC5=O)C[C@@H]32)C1(C)C 39034011 ICUVEGRXTWNIKO-BOWIAGTOSA-N 427.541 4.113 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CN(CCCC(=O)O)C4)no2)cc1C#N 43206618 WIFSFYGVGXWESR-UHFFFAOYSA-N 432.480 4.243 0 1 IIAF CS(=O)(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)c(F)c4)c3c2)c1 45193099 IBUXXUGYLFFONW-UHFFFAOYSA-N 425.441 4.106 0 1 IIAF O=C1N(c2ccccc2)c2nc(-c3ccccc3)nc(N3CCOCC3)c2[C@@H]2CCCN12 45289253 IMBPFNNSEXJMMU-FQEVSTJZSA-N 427.508 4.389 0 1 IIAF CCCCN1C[C@H](COc2ccccc2)Oc2cc(Br)ccc2S1(=O)=O 72136470 QEDDYBIGSUUGHL-QGZVFWFLSA-N 440.359 4.080 0 1 IIAF Cc1ccc(C(=O)NC(C)C)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12 72175866 BGNGNUWRDIBRIN-UHFFFAOYSA-N 427.508 4.459 0 1 IIAF COc1cc(-c2nc(NC3CCCCC3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82143720 QHAWSSGFLBAREV-UHFFFAOYSA-N 440.544 4.150 0 1 IIAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95875672 UBLQUSVAZIDIFU-NXCFDTQHSA-N 442.563 4.205 0 1 IIAF CCN(CC)C(=O)[C@@]1(C)c2c(n(CCF)c3ccccc23)-c2ccccc2S1(=O)=O 96909178 MSXAVCMNBBGKQT-HSZRJFAPSA-N 428.529 4.149 0 1 IIAF COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccc(Cl)cc4)c(=O)c23)n1 103294802 DLVQXBOERJRBDH-UHFFFAOYSA-N 438.871 4.006 0 1 IIAF C[C@@H](Oc1nc(-c2ccc(OC(F)(F)F)c(F)c2)cc2ncccc12)[C@H]1CNC(=O)C1 114017670 MMZWQGKOXSRBCJ-DGCLKSJQSA-N 435.377 4.238 0 1 IIAF CCc1cc(OCCc2nc(-c3ccc(-c4nnn[nH]4)cc3)oc2C)ccc1CCC(=O)O 142633041 DGQBUQLAXKXDAW-UHFFFAOYSA-N 447.495 4.031 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1 142715055 FHXKJDWLLGZTTI-UHFFFAOYSA-N 431.473 4.239 0 1 IIAF Cc1cccnc1-c1cc(N2CCC(C(=O)NC[C@H]3CCCCO3)CC2)ncc1Cl 146877221 LYRPVQFQVCVNQI-GOSISDBHSA-N 428.964 4.007 0 1 IIAF CCN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1[S@]2=O 169309921 PQOUEBDDYMTOIK-WJOKGBTCSA-N 432.545 4.496 0 1 IIAF Cc1ccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)cc1 169354407 TZARPZJTYSMAPS-DXBVXKBHSA-N 436.571 4.260 0 1 IIAF CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1 207105934 VJWDZBRGMCEYRR-UHFFFAOYSA-N 446.500 4.144 0 1 IIAF c1ccc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)nc1 223690925 KWLKIMHRGYALFI-UHFFFAOYSA-N 442.592 4.349 0 1 IIAF CC(=O)[C@@H]1CCc2c(nc(-n3c(CN)cc4ccccc43)nc2NCc2ccccc2)C1 261173569 UIJSOBQYKAPEFB-LJQANCHMSA-N 425.536 4.185 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c1 299875813 DNFWKVLSZJDTDC-KGSLCBSSSA-N 442.943 4.250 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C 299880772 MVLSULYKBUZNJW-JLKNBPTRSA-N 438.612 4.326 0 1 IIAF CC(C)Cn1c(SCc2nc3c[nH]c(=N)[nH]c-3n2)nnc1-c1ccc(Cl)cc1Cl 586965601 SVOBLNBSYVDUKG-UHFFFAOYSA-N 449.371 4.231 0 1 IIAF CCOC(=O)[C@@H]1C[C@H]2c3c(nc4c(C)ccc5c4c3-c3ccccc3C5=O)CC[C@@H]2CN1 587095895 COINDQZXSOCMSB-VMRPVKRXSA-N 426.516 4.326 0 1 IIAF Cc1ccc2c3c(cc(-c4ccc(O)c(NS(C)(=O)=O)c4)nc13)-c1ccccc1C2=O 587100940 BFGJHLOQROSNMM-UHFFFAOYSA-N 430.485 4.499 0 1 IIAF C[C@@]1(CCN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342116 LWMWVULHCNQONE-NVQXNPDNSA-N 445.446 4.335 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587354428 UMSILPAFJXNIAC-ZEQKJWHPSA-N 448.446 4.226 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCc1[nH]nc(Nc3ccccc3)c12 587592413 GZNMDZYARDSZBL-ATIYNZHBSA-N 439.471 5.052 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)cc(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587733744 SHRGLSKOVNYDSZ-GIGQVBGESA-N 428.248 4.207 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](/C(I)=C/N(C)C)N1 587738382 NVPXSSJXXWFNPJ-JPLVQPFMSA-N 439.110 4.002 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/N(C)C)(c2ccc3c(c2)OCO3)N1 587738744 CMKHMSXJLCIUNM-GXHGTKRLSA-N 433.321 4.170 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1COC[C@@H]2CN(Cc2ccccc2)C1 587772573 HZDZBIPMOSBNNY-ULUCGAEXSA-N 445.376 4.096 0 1 IIAF COCCCNc1nc(C)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587853072 OSHHTTLJLHJSMQ-JEOXALJRSA-N 442.398 4.599 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)/C(=C/c1ccccc1)NC(C)=O 587862398 MNYPWGTZNREURU-UNOMPAQXSA-N 429.398 4.395 0 1 IIAF CCOC(=O)C1=C[C@@]2(NC3(CC3)Cc3ccc(Br)cc32)c2ccccc2O1 961329281 XXXYORWQRKETPN-JOCHJYFZSA-N 426.310 4.210 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@@H]([C@@](C)(CNC(=O)OC(C)(C)C)c3ccccc3)c3cccc1c32 963019805 FMJDFBBUMGAQCC-BPKZHXITSA-N 435.568 4.264 0 1 IIAF CCOC(=O)C1=C(C(F)F)OC(C(F)F)=C[C@@]12c1c(F)cccc1C[C@H]1CCCN12 963114620 WAMNOINRTDWRAN-XUSGNXJCSA-N 429.385 4.303 0 1 IIAF C=CC(=O)N1CC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1 1772632592 ONHORUSKCPCHSG-UHFFFAOYSA-N 428.414 4.185 0 1 IIAF CCC(=O)N1CC[C@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1 1857600496 DOWBTQHWXGZIER-HNNXBMFYSA-N 435.553 4.396 0 1 IIAF CC[C@H](C)C=C(C)c1cc2c(C=O)c(O)c3c(c2o1)C=C(OC)[C@](O)(CC(C)=O)C3=O 2356853073 QVZJKUGRRBTCQO-FNODVLLQSA-N 426.465 4.294 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](CO)[C@@H](C)CC)cc1 4208019 YGQQYLYVEICUHL-RJCMWMPSSA-N 444.959 4.354 0 1 IIAF O=c1[nH]c2c(O)ccc(CCNCCCSCCCOCCc3ccccc3)c2s1 13524308 XTGLQNNUNJICLC-UHFFFAOYSA-N 446.638 4.200 0 1 IIAF CNC(=O)N1CCN(Cc2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2)CC1 14944987 YGQOGVAIMSUGMK-UHFFFAOYSA-N 425.536 4.125 0 1 IIAF CCCc1nc(C)n2c(S)nnc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 26473056 REVZJURCOHMQRX-UHFFFAOYSA-N 442.552 4.112 0 1 IIAF COc1cc([C@@H]2Oc3ccc4c(=O)cc(-c5ccccc5)oc4c3O[C@H]2CO)ccc1O 26579755 SFRWAQQYOKULLR-GOTSBHOMSA-N 432.428 4.048 0 1 IIAF CC(C)N(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NCC3 34841828 FLYMLAQXBDNKOX-FQEVSTJZSA-N 435.543 4.240 0 1 IIAF Cc1ccc(Sc2c3n(c4nccc(S(C)(=O)=O)c24)CCC[C@@H]3CC(=O)O)cc1 38560350 OOPPXCLFSYMOMD-CQSZACIVSA-N 430.551 4.252 0 1 IIAF CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)ccc1C(=O)O 40891802 AUGGMUVNPWIEHR-DEOSSOPVSA-N 434.536 4.287 0 1 IIAF COc1cccc(-c2ccc3c(c2)Nc2c(cccc2OCCN2CCOCC2)NC3=O)c1 43077434 SLGOPQFEXFHGGP-UHFFFAOYSA-N 445.519 4.383 0 1 IIAF CCN(C[C@H]1CCCCN1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 59901505 SPLGNRMTSUZTQG-CYBMUJFWSA-N 442.400 4.173 0 1 IIAF COc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC3CCCCC3)n2)cc1 82192216 VQUONLQNYRASCQ-IBGZPJMESA-N 425.558 4.014 0 1 IIAF CN(C(=O)Nc1cnc(-c2ccccc2)cn1)C1CCC2(CC1)Cc1cnccc1C(=O)O2 84596638 NQSPZNKGAABCDK-UHFFFAOYSA-N 443.507 4.097 0 1 IIAF C[C@@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)CC1CC1 95662781 XOTAGUVNSWBDBY-XMERXJNXSA-N 436.596 4.053 0 1 IIAF C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)c1nnc(SCC(=O)O)o1 103184838 OTVNHKLTOWGSND-SECBINFHSA-N 425.825 4.366 0 1 IIAF O=Cc1cnn2c(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cccc12 150218466 ZHLBCCKGUNFWNS-UHFFFAOYSA-N 447.366 4.435 0 1 IIAF O=C(C[C@@H]1CCOC1)N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166741777 UTMYGBQASGHHPI-FDDCHVKYSA-N 446.551 4.108 0 1 IIAF CCCCCC(=O)[C@@H]1C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195115799 XUZNUPFOSOGPKT-XKYMJNCPSA-N 437.580 4.089 0 1 IIAF Clc1cc(-c2cncnc2)ccc1Nc1ncc2ccnc(N3CCC4(COC4)C3)c2n1 223711549 GRJDHKGVWVAILN-UHFFFAOYSA-N 445.914 4.106 0 1 IIAF COc1cc2ncn(Cc3ccc(OCc4ccc(F)cc4)c(F)c3)c(=O)c2cc1OC 299841193 YMZPAAHGDLGHMA-UHFFFAOYSA-N 438.430 4.319 0 1 IIAF C[C@H]1[C@H](NC(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@H]1C2(C)C 299874764 BXJMYJVEUNSSQN-JCXROGDPSA-N 429.568 4.416 0 1 IIAF COC(=O)c1ccnc2nc(-c3cc(C)nc4c3c(C)nn4Cc3ccccc3Cl)[nH]c12 587060715 CTOKGVHAXTWMIT-UHFFFAOYSA-N 446.898 4.475 0 1 IIAF N[C@H](Cc1nc2ccc(Br)c(O)c2[nH]1)c1ccc(Br)cc1F 587142464 BCZFYJGNDBSFME-LLVKDONJSA-N 429.087 4.175 0 1 IIAF CCOC(=O)C[C@]1(c2sc(C)nc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615474 XCLJJRHZXSNTEP-XXBNENTESA-N 439.489 4.276 0 1 IIAF COC(=O)C(=O)c1c(-c2c(F)cccc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587623148 ZOMKOGPWPMJJLM-UHFFFAOYSA-N 434.196 4.108 0 1 IIAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587721874 QXTRCLZCQXSNLW-SJOHIFOOSA-N 436.268 4.066 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(I)c[nH]2)N1 587731218 HWZMWCQIKGXCCH-WJWGPLDTSA-N 435.078 4.145 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587812533 ZVWZSBFPZPIPJM-VOZDBPFOSA-N 434.305 4.337 0 1 IIAF CCOc1cc(C(C)=O)c(OCC)n1-c1cc(Br)cnc1Br 587940959 QPKHGHJVMMBOOA-UHFFFAOYSA-N 432.112 4.397 0 1 IIAF O=S1(=O)CCC[C@]2(c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c2ccccc21 962637051 JVZGTKNRIQLXER-KCWPFWIISA-N 444.600 4.245 0 1 IIAF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962644497 YFQJVSYFINPXOM-OQRIRGNISA-N 439.552 4.043 0 1 IIAF Cn1cc(-c2ccc3nc(NC(=O)c4ccc(F)cc4)cn3n2)c(-c2ccc(F)cc2)n1 1772580850 MKHYVVUDBVSKLF-UHFFFAOYSA-N 430.418 4.327 0 1 IIAF O=C(NC1CCS(=O)CC1)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1 1772585544 VSLLCYNGJLPGNO-UHFFFAOYSA-N 431.464 4.001 0 1 IIAF CC(C)Nc1nc2c(nc1N1CCC(C(=O)c3cc(Cl)ccc3F)CC1)CN(C)CC2 1772585758 RKEKPUMPMWDOCH-UHFFFAOYSA-N 445.970 4.177 0 1 IIAF Cc1cnc(C(=O)Nc2cccc([C@@H](C)N3CCC(C(=O)NC4CCCCC4)CC3)c2)cn1 1772600758 AFPRTCLJDCXSLL-LJQANCHMSA-N 449.599 4.259 0 1 IIAF CN(C)C(=O)c1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1 1857572744 GUVFDVNLKMQXBY-UHFFFAOYSA-N 429.528 4.049 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1CC[C@@H](C)CO 2356331872 SVWCNSPVVPYDOJ-WSSZMBGUSA-N 434.661 4.399 0 1 IIAF C[C@@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)[C@@H](O)C[C@@]45C[C@]35CC[C@]12C)N(C)C 2356546391 KQPMIGNYSJUHRD-LANSACATSA-N 444.704 4.023 0 1 IIAF O=C(O)C[C@H]1CCN(C(=O)c2ccc(Cl)cc2)C[C@H]1Cc1nc2ccc(F)cc2[nH]1 2356778297 QYOAXCYBXNUYGJ-HUUCEWRRSA-N 429.879 4.151 0 1 IIAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1 12727067 AJOAMIHEOWKXJC-MRXNPFEDSA-N 432.320 4.413 0 3 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCCN1CCCC1 4310410 BYUKAKPSSSFZEO-DNQXCXABSA-N 445.604 4.320 0 1 IIAF Cc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2c(C)noc2C)cc1 8595502 YPVVLCRIUOFNOO-UHFFFAOYSA-N 447.944 4.396 0 1 IIAF CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)sc1nc(-c3cccc(OC)c3)cn12 9406515 UGFKZZDZWMYROM-SFHVURJKSA-N 434.565 4.439 0 1 IIAF CCCOc1ccc2c(C)cc(=O)oc2c1CN1CCN(c2ccc(C(C)=O)cc2)CC1 29064112 KLHWZNMQANPUJG-UHFFFAOYSA-N 434.536 4.415 0 1 IIAF NCCNc1ccc(Oc2ccc(-c3nc4ccc(C5=NCCN5)cc4s3)cc2)cc1 45375060 RQDBGTJEKDXXGV-UHFFFAOYSA-N 429.549 4.476 0 1 IIAF O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12 63539555 YRVUIUXIVOZCGV-UHFFFAOYSA-N 443.469 4.273 0 1 IIAF COc1cc(N2CCC(N)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84618365 BXDYLWAAAZGSDZ-UHFFFAOYSA-N 439.585 4.030 0 1 IIAF CC(=O)N(CCCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 166833159 UIEJLBLSVRXOJC-QEIWAGNOSA-N 425.617 4.315 0 1 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@H](C)CN(C)C)cc1 299887801 ZLVPPIBSEIIYMV-MQVPCNEGSA-N 436.600 4.034 0 1 IIAF CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505871 IVKUBNBAEJENKQ-OAQYLSRUSA-N 438.467 4.490 0 1 IIAF CCn1ncc(Br)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540152 LGIQMHMCRJLCPL-JXFKEZNVSA-N 429.270 4.248 0 1 IIAF COc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccnc1Br 587679436 GCVWHYFFYGTBRU-CLAHSXSESA-N 430.115 4.378 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=COc1ccc(Cl)cc12 587697175 MECYTTZBMKLQHK-UGZDLDLSSA-N 438.680 4.380 0 1 IIAF CCn1cc([C@]2(CC(=O)C(F)(F)F)c3cccc(F)c3CCN2[C@@H]2CCSC2)cn1 962694766 FCXONUNWDMWGJF-FOIQADDNSA-N 441.494 4.171 0 1 IIAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 1772605281 PMRNENKOCUOSEC-RUZDIDTESA-N 448.588 4.055 0 1 IIAF CCOC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1 1857764970 DZONTVPZBIOYRQ-UHFFFAOYSA-N 439.947 4.201 0 1 IIAF CC=C(C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C=C(C)C 2356520908 CRQDVOOXGMAUAP-YADHBBJMSA-N 426.465 4.393 0 1 IIAF COc1ccc(C(=O)O[C@@H]2CC(C)=C[C@H](OC(C)=O)[C@]3(C)CC[C@](O)(C(C)C)[C@@H]23)cc1 2356588303 OXKMNBITZDQOOE-OOXANGRUSA-N 430.541 4.306 0 1 IIAF CC(=CCc1c(O)ccc([C@H]2COc3cc(O)cc(O)c3C2=O)c1O)CCCC(C)(C)O 2356775372 MFAXFSSSKGTNQR-GOSISDBHSA-N 442.508 4.298 0 1 IIAF CCCSCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358434 OGVBVKCEOOBRES-OAQYLSRUSA-N 429.538 4.020 0 1 IIAF CCCC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)NCCCCCCCCCCCCN 13835262 LWXGNMPJLXRXIV-QHCPKHFHSA-N 433.637 4.196 0 1 IIAF CC(C)C[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)O 14976114 QLXQJCXQCRYSRP-NHCUHLMSSA-N 447.468 4.499 0 1 IIAF COC(=O)c1ccc(OCCCN2CCC(C(=O)c3nc4ccccc4s3)CC2)cc1 27868255 XTNFRILIQDRAPH-UHFFFAOYSA-N 438.549 4.447 0 1 IIAF CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O 28569364 JLGDOBIVWHHFDE-AWEZNQCLSA-N 427.394 4.436 0 1 IIAF COC(=O)C(=C[C@]1(C)C[C@H]2C=C[C@@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 28823752 OJZBQLXSVGNHBY-RHSKZQIJSA-N 447.616 4.446 0 1 IIAF COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccc(N)cc3)CC1)CCS2 35284298 JCWAUXXNNOPJCS-UHFFFAOYSA-N 439.625 4.057 0 1 IIAF CC1(C)c2[nH]nc(Nc3ncnc4ccsc34)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1 38226360 OAZGQVQGZOYMDV-PBHICJAKSA-N 445.552 4.474 0 1 IIAF CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2ccc(O)cc2C1 43021792 WSQNSMNIIQXLQN-SANMLTNESA-N 446.639 4.261 0 1 IIAF COc1ccc(Nc2nccc(N3CC[C@@H](NC(=O)Nc4cc(C)ccc4C)C3)n2)cc1 45227925 ZHDOXPCPCJOCJS-LJQANCHMSA-N 432.528 4.246 0 1 IIAF O=C(O)Cn1cc([C@H]2c3ccccc3S(=O)(=O)N2CCc2ccccc2)c2ccccc21 49112239 IMPLHMWUQFCIPF-RUZDIDTESA-N 446.528 4.062 0 1 IIAF CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ccc(Cl)cn4)CC3)CC2)cc1 71342077 CQGOOXRESMDIBQ-UHFFFAOYSA-N 434.005 4.272 0 1 IIAF CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1)C(Nc1ncnc3ccsc13)=NC2 96172481 GFCKBRUDYNHIIH-HNAYVOBHSA-N 444.564 4.172 0 1 IIAF Cc1ccc(C(=O)CNN2C(=O)/C(=C/c3ccc(F)cc3F)N=C2c2ccc(F)cc2)cc1 103204565 HEGIBVUYLLBSKF-UUYOSTAYSA-N 449.432 4.430 0 1 IIAF CN1CCCN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C1=O 103254478 JOECNFGHVAPEGS-SGNKCFNYSA-N 428.483 4.282 0 1 IIAF Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(-c3ccccc3)cc1)C1=C(O)c3ccccc3C1=N2 103881865 COPMXMLJXDSNTD-FQEVSTJZSA-N 433.467 4.290 0 1 IIAF CC1(C)c2[nH]nc(Nc3ncnc4ccccc34)c2CN1C(=O)N[C@H]1C[C@H]1c1ccccc1 115990544 WBNZBOKLVSLIMJ-PXNSSMCTSA-N 439.523 4.413 0 1 IIAF CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2)nc2nnc(C)c-2c1N 138134240 LMFJFCGFYDBVIP-UHFFFAOYSA-N 448.552 4.096 0 1 IIAF COc1c(O)cc2c(c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@H](C)C2 138722167 ZZDKXULUVXNEDJ-FKANQGBASA-N 444.480 4.246 0 1 IIAF CCCCCC(=O)[C@@H]1C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 299807349 XUZNUPFOSOGPKT-QEPISPEBSA-N 437.580 4.089 0 1 IIAF COc1ccc2cc3n(cc-2c1=NCCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2 377810371 CRQADWSUEDRHRS-UHFFFAOYSA-N 445.563 4.330 0 1 IIAF CS(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c2c1 587138233 DHAAARVHUZPOOB-UHFFFAOYSA-N 428.416 4.277 0 1 IIAF O=C(O)C1=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(F)ccc2O1 587340973 ZQOVBQDNTRVSQX-XUZZJYLKSA-N 436.366 4.286 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(F)c(-c3noc(Cn4ccnc4C)n3)c1)O2 587380639 BDYMWZLMIWUSFO-HXUWFJFHSA-N 433.443 4.026 0 1 IIAF CC(C)(C)OC(=O)N[C@H]1C[C@H]2COC[C@@H](C1)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587507136 ARBIQQGNTSKCDT-UVULGIRGSA-N 427.541 4.219 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]nc1-c1ccc2c(c1)OCCO2 587590795 ATNNVAOFEUJGRC-BWKNWUBXSA-N 442.427 4.256 0 1 IIAF CCOC(=O)C(C)(C)[C@@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587704994 KGNXLTBSCYMDNK-FVMDXXJSSA-N 426.248 4.469 0 1 IIAF Cc1c(C(=O)C[C@@]2(C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587706236 PMDXYPSLBUCFDO-VVVCHXIZSA-N 448.258 4.195 0 1 IIAF CCC[C@]1(/C(=C/N(C)C)C(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587753151 GISVDTGRLUEWRA-LCJOSPBUSA-N 427.358 4.126 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cc4c(cc3nc2O)OCO4)N1 587777307 GVJIQLUAEPACPS-ZRNGKTOUSA-N 431.261 4.194 0 1 IIAF CCOC(=O)COc1ccccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587791379 HULPLCHPNWRRKM-YEJXKQKISA-N 436.321 4.328 0 1 IIAF CCCS(=O)(=O)c1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587851012 UFGNYZQZHIHCJL-CWTRNNRKSA-N 426.351 4.396 0 1 IIAF COc1cccc([C@@]2(c3cccc(CN4CCC4)c3)NCCc3c2c(C(C)C)nn3C)c1 962921570 OQCVLQMMKMGXIG-HHHXNRCGSA-N 430.596 4.195 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@]2(NCCc3c(Cl)cc(Cl)cc32)[C@@H](CCCO)C1 963111930 SMUKAYZLLBGEOI-LHSJRXKWSA-N 429.388 4.364 0 1 IIAF Cc1cccc(C)c1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccncc1 1857563846 IGJJHNDTIIFWAL-XMMPIXPASA-N 440.547 4.479 0 1 IIAF Cc1cc(-c2nn(C)c3ncnc(N)c23)ccc1NC(=O)Cc1cccc(C(F)(F)F)c1 1857766037 OZFBYCLZOSDZRU-UHFFFAOYSA-N 440.429 4.121 0 1 IIAF CC=C(C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)C=C(C)C 2356520907 CRQDVOOXGMAUAP-VXKWHMMOSA-N 426.465 4.393 0 1 IIAF CCOc1ccccc1-n1c(S)c(C(=O)Nc2ccc(OC)cc2)[n+]2cc(C)ccc12 13479133 ZIEAUCSIWQFRON-UHFFFAOYSA-O 434.541 4.473 0 3 IIAF CC(C)O[C@H](Cc1ccc(OCCc2noc(-c3cccc(Cl)c3)n2)cc1)C(=O)O 26481295 CLIIVOYEMGCLGO-LJQANCHMSA-N 430.888 4.432 0 1 IIAF CC(C)[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO 42876643 OPELMUKUWKWTPN-QQGCWHOWSA-N 448.688 4.405 0 1 IIAF O=C(O)c1ccc(C[C@H](c2nc3ccccc3[nH]2)S(=O)(=O)Nc2ccc(F)cc2)cc1 96258589 YSOKATICCYTGAV-HXUWFJFHSA-N 439.468 4.126 0 1 IIAF Nn1c(Nc2ccccc2)nc2c(c(SCc3ccccc3)nn2-c2ccccc2)c1=O 103222776 FQKCFNZHMCEABO-UHFFFAOYSA-N 440.532 4.332 0 1 IIAF Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccccc1C(F)(F)F 116025150 YIJUCTLFMWFJCS-UHFFFAOYSA-N 437.443 4.013 0 1 IIAF C[C@@H](CN(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O)c1ccccc1 148281380 UVLAZDDPPIMVMO-PZJWPPBQSA-N 436.577 4.221 0 1 IIAF CCN1C(=O)c2ccccc2[S@](=O)c2ccc(NC(=O)Cc3ccc(OC)cc3)cc21 169309924 FXLNMHDGNPVTBK-HKBQPEDESA-N 434.517 4.023 0 1 IIAF COc1ccccc1[C@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccoc2)cn1 169696967 IALCMYQRORYJCE-QFIPXVFZSA-N 444.491 4.093 0 1 IIAF COc1ccc(C(=O)N(C)c2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)c(OC)c1 207482592 HAEGRWKBMMATCZ-UHFFFAOYSA-N 444.509 4.130 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2nc(-c3ccccc3Cl)no2)n1 221131631 JHJVPUJOBOLPSF-IUODEOHRSA-N 428.880 4.334 0 1 IIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cc(-c2ccc(Cl)cc2)on1 221682060 AEANJYOKYOSHMJ-GWCFXTLKSA-N 435.818 4.392 0 1 IIAF O=C(NCc1ccc([S@@](=O)c2cccc(C(F)(F)F)c2)cn1)c1cc2ccncc2o1 223400826 RSVWOQBNGAZUBT-HKBQPEDESA-N 445.422 4.338 0 1 IIAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cn3c(N)cccc3n2)c(F)c1 224829655 XNGGXTZJNYPDFQ-UHFFFAOYSA-N 438.528 4.466 0 1 IIAF COc1ccc(C(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc3c(c2)OCO3)cc1 299852678 WCNWSBJRUGMAJV-QFIPXVFZSA-N 430.460 4.424 0 1 IIAF Brc1cccn2ncc(-c3nc4cccc(I)c4[nH]3)c12 587006052 AXPZBEJHKVFXBV-UHFFFAOYSA-N 439.054 4.245 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CCC(=O)N3CCc4cccc2c43)[C@@H]1c1ccc(F)cc1 587350870 YSTLZUOHDJLDAQ-BVAGGSTKSA-N 429.447 4.469 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc3c(cc2nc1O)OCCO3 587586551 KOQGLUYYIAVGCR-XUZZJYLKSA-N 443.411 4.120 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C1 587774431 NOEJDUAFZHFRCO-XBFCOCLRSA-N 425.342 4.205 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587804818 BYZZWEJKWAOING-RRMDADRESA-N 436.321 4.184 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](C(=O)C(=O)O)[C@H]1CC[C@@]2(C)C1(C)C 587826837 JMBFEHVYKDSGSJ-BIJNANKCSA-N 438.337 4.044 0 1 IIAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](c2ccnc(Cl)c2)(C2CCC2)N1 962634052 JROXNTPOKOPGRN-APWZRJJASA-N 426.822 4.276 0 1 IIAF CCOC(=O)CCC[C@]1(c2ccc(Br)cc2)NCCc2c(C(=O)O)cccc21 963121645 KJYXVCHYKOGJIO-JOCHJYFZSA-N 446.341 4.270 0 1 IIAF CO[C@H]1CCC[C@H](c2cnc(N)c(-c3ccc(C(=O)NCc4ccccc4)c(F)c3)n2)C1 1772569960 YDUSAPZUOUJGNM-HKUYNNGSSA-N 434.515 4.468 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NC1CCCC1)CC3 1772571077 YJMYXTIWIVTBFT-LJQANCHMSA-N 430.577 4.444 0 1 IIAF Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)CCN(Cc1cccc(Cl)c1)C2=O 1857568863 UQBOHGGAGZWQGN-UHFFFAOYSA-N 447.930 4.040 0 1 IIAF CC1=NC[C@@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccc(C)cc23)N1 1857601134 UCMOFAROITYSHW-KRWDZBQOSA-N 432.343 4.012 0 1 IIAF CCCCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)OCC(C)C)cc2)s1 1663342 KHEAPAMXGNTNGH-UHFFFAOYSA-N 426.564 4.276 0 1 IIAF COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 15959490 QDLGGBCEKVCGTJ-JOCHJYFZSA-N 442.471 4.366 0 1 IIAF biogenic CCCN1C(=O)c2ccccc2[C@]1(OCCS(C)(=O)=O)c1ccc(C(C)(C)C)cc1 35064270 FUCPPAKPLNRFRW-XMMPIXPASA-N 429.582 4.112 0 1 IIAF COCCC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3F)o2)C[C@H]1C(C)C 35442820 UOYNDACQPSQETM-BJLQDIEVSA-N 429.536 4.426 0 1 IIAF biogenic Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc12 49034010 KRKDQSSYLDUOBP-HNNXBMFYSA-N 432.475 4.391 0 1 IIAF CCCC[C@H](CC)CNc1nc(N2CCC[C@H](CO)C2)nc2cc(OC)c(OC)cc12 82136505 MNKQDLFBQIJQEC-ROUUACIJSA-N 430.593 4.484 0 1 IIAF COc1cc(-c2cn([C@@H]3C[C@@H](C4CCCCC4)CCNC3=O)nn2)ccc1-n1cnc(C)c1 84587616 JNFOGXJJZYQSCU-WMZHIEFXSA-N 448.571 4.095 0 1 IIAF CCCc1ncc(Cc2ccc3cccc(OCC(N)=O)c3n2)c2cc(OC)c(OC)cc12 145083738 HLXSVITXTLMCSE-UHFFFAOYSA-N 445.519 4.208 0 1 IIAF Cc1nc([C@@](C)(CC2CC2)NC(=O)c2cc(OCC(F)(F)F)c(C3CCC3)cn2)no1 146254198 NZONLJKIVMWRGM-HXUWFJFHSA-N 438.450 4.427 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnc4ccccc4c3)c2)c2cncnc21 169707932 HBBCDHPMQWUXDT-UHFFFAOYSA-N 436.475 4.439 0 1 IIAF O=[N+]([O-])c1ccc(N2CCC(NCC[C@@H](O)c3ccc(F)cc3)CC2)c(C(F)(F)F)c1 211365540 ARJGEKJZVHJDFS-HXUWFJFHSA-N 441.425 4.435 0 1 IIAF NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(Cl)cc3CF)ccc2Cl)[C@H]2C[C@H]2O1 226102648 PCLUEHSBZFUGLA-ZBQZNYHESA-N 441.265 4.008 0 1 IIAF COC(=O)[C@@H]1c2ccoc2C[C@@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]12C 238776646 YZXSILAXXNXXDW-XZDIEOJOSA-N 446.540 4.034 0 1 IIAF COc1cc2c3c(c1)O[C@](c1c[nH]c(C(N)=O)c1)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O 587417665 DVVDOLLQIAZADO-OYHNWAKOSA-N 443.286 4.120 0 1 IIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587714160 VGNIKYUBXBDEJL-AYVTZFPOSA-N 436.247 4.195 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](C(=O)C(=O)O)[C@H]1CC[C@@]2(C)C1(C)C 587826843 JMBFEHVYKDSGSJ-FJOYSCLKSA-N 438.337 4.044 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)cccc2S(C)(=O)=O)N1 587848429 ILFBSWZOPYAQGY-XLFHBGCDSA-N 432.742 4.269 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nncc(-c2ccc(C)cc2C)n1 587868508 NLZJNEMPVKADJZ-UHFFFAOYSA-N 426.402 4.431 0 1 IIAF CCOC(=O)c1ncc([C@@]2(C)NCCc3cccc(-c4ccccc4)c32)cc1C(=O)OC 962673418 YNCBSQYTHXPCGM-AREMUKBSSA-N 430.504 4.121 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccccc2Cl)c2ccsc2CCN1Cc1cccnc1 963005330 HWJQZPRLAPLNFP-HSZRJFAPSA-N 440.952 4.496 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(N3CCCC3)nc2F)N1 963183235 OHCJJPCVQFCDFW-DYVFJYSZSA-N 443.828 4.181 0 1 IIAF CNCCSc1nc(NCc2ccc(-c3ccccn3)cc2)c2n[nH]c(C(C)C)c2n1 1857541626 ZMRGMIVLUBBEDR-UHFFFAOYSA-N 433.585 4.462 0 1 IIAF COc1ccccc1Cc1cc(C)nn([C@H](C(=O)Nc2ccc(Cl)cc2)C2CC2)c1=O 1857548070 QKYWWIGVOYDYMO-QFIPXVFZSA-N 437.927 4.394 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)CC(C)C 2356453858 OTPPBVXHAZMEIO-FGZHOGPDSA-N 428.481 4.472 0 1 IIAF COc1cc(C=Cc2cc(O)cc3c2[C@H](c2ccc(O)c(OC)c2)CC(=O)O3)ccc1O 2356618780 HUNGNQPYCWAZFI-SFHVURJKSA-N 434.444 4.432 0 1 IIAF O=C(NCc1cccnc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21 12478328 NNDIUUPVKUQUDC-OPYAIIAOSA-N 444.362 4.246 0 3 IIAF O=C1c2c(-c3ccc(Br)cc3)noc2CCN1Cc1cn(C2CCCC2)nn1 95599416 DRZFMYDEVZJFKF-UHFFFAOYSA-N 442.317 4.009 0 3 IIAF CC1=C2C(=NC(=O)CS[C@@H]2c2ccc(OC(C)C)cc2)N([C@@H]2CCOC(C)(C)C2)N1 104045583 KJVGSFJFDUVQQD-DYESRHJHSA-N 429.586 4.239 0 3 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1 4208035 LBKAGXRFIYYILL-FIXSFTCYSA-N 434.923 4.152 0 1 IIAF CS(=O)(=O)c1ccc(-c2nn3c4c(cnc3c2-c2ccc(F)cc2)SCC4)cc1 13861625 FSHKWPCTPVGIAV-UHFFFAOYSA-N 425.510 4.254 0 1 IIAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N[C@H]1CCNc2ccc(Cc3ccccc3)cc21 26638860 VTFUYBNMSGPAQU-RSXGOPAZSA-N 429.564 4.143 0 1 IIAF Cc1c(Cl)cccc1N1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1 27731521 WEFZNUHTBNRTIT-UHFFFAOYSA-N 425.960 4.471 0 1 IIAF CN(C)S(=O)(=O)c1ccc2oc(N[C@H](Cc3ccc(F)cc3)c3ccccn3)nc2c1 28002325 NBFPQKOEULMOSB-LJQANCHMSA-N 440.500 4.008 0 1 IIAF CCC(CC)c1nc2c(NCC3CC3)ncnc2n1CCCCOC(=O)C(F)(F)F 82187125 GQYJTHZDWIUJKB-UHFFFAOYSA-N 427.471 4.438 0 1 IIAF C/C=C/c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4cc(F)ccc4F)C[C@@H]23)cc1 95874922 GVSUSHGZEHYIHW-IMUNSOENSA-N 441.522 4.455 0 1 IIAF CCc1nn(Cc2cnn(CC3CC3)c2)c2cccc(NC(=O)c3cnc4ccccn34)c12 117878747 TXWIDKJIHCZZPC-UHFFFAOYSA-N 439.523 4.154 0 1 IIAF CN(CCC=C(c1ccccc1)c1ccccc1)[C@H](CCN)C(=O)NCc1ccccc1 169349909 OVZPENSQGYNDQT-HHHXNRCGSA-N 427.592 4.474 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(=O)N(C)C)no2)cc1C#N 202702942 IHENENYJVKKPIF-FQEVSTJZSA-N 431.496 4.321 0 1 IIAF Cc1nc2c(OCC3CCCCC3)cccn2c1C(=O)N[C@@H](CC(=O)O)CC1CCC1 205609849 KSIGJNQGINEGDC-LJQANCHMSA-N 427.545 4.365 0 1 IIAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)cc1 586936932 OGVKPQNFOZTCRH-SNVBAGLBSA-N 448.417 4.356 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCS(=O)(=O)c1cc(Cl)ccc1Cl)O2 587411197 YQGNHCHUEMVBEF-IBGZPJMESA-N 428.337 4.472 0 1 IIAF CCOC(=O)c1nocc1[C@@]1(c2ccc(Cl)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421915 OHVUTYNGAGIUFV-MWTRTKDXSA-N 439.851 4.205 0 1 IIAF COc1cc2c3c(c1)O[C@](C)([C@@H](C)Oc1ccc4c5c(c(=O)oc4c1)CCC5)[C@@H](C2)C3=O 587450026 CPFZVYIWCFNOBO-HBCAQSKKSA-N 432.472 4.264 0 1 IIAF COc1ccc(-n2cc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)cc1 587579622 FBGKIDYIMBLHDH-RCZVLFRGSA-N 428.444 4.464 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccccn2)N1 587707045 SHECXRDIIPTIKZ-BTDLBPIBSA-N 431.227 4.283 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(C(F)(F)F)cc12 587717077 WRDFUWBRLXNDKO-WNWIJWBNSA-N 429.211 4.337 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](/C(I)=C/N(C)C)N1 587737202 DBPUBXMWTGGAOV-PNLYYUIZSA-N 439.110 4.002 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCCN2C(=O)c3ccccc3C2=O)N1 587759575 GNUWLYKACWZVSM-YVEFUNNKSA-N 431.305 4.240 0 1 IIAF COC(=O)COc1c(C)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C 587791367 HTMJXNHXQIYWRZ-ZUOKHONESA-N 436.321 4.380 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(Cl)cc2)N1 587851386 WKJZCHIKGXMONS-ZMZPIMSZSA-N 446.769 4.064 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3cc(F)cc(F)c3)(c3ccccn3)N12 962665198 LMKXBJMMWCQMFR-UIOOFZCWSA-N 445.469 4.299 0 1 IIAF CCOC(=O)[C@@]1(c2c(OC)ccc3ccccc23)NCCc2cnc3c(OC)cccc3c21 963059889 VTJSTVMTFTZKRV-HHHXNRCGSA-N 442.515 4.358 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(c1nccn1C)C1CC1 963841225 JYFXDRWZLDRJGJ-KOSHJBKYSA-N 425.529 4.019 0 1 IIAF COc1ccc(N(C(=O)NC[C@H]2CC[C@H](COCC(=O)O)CC2)c2ccccc2)cc1 1772640340 QEPALHZQBXCAOJ-WGSAOQKQSA-N 426.513 4.451 0 1 IIAF C[C@@H]1CC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C[C@@H](C)O1 1772655424 YJQYKCOMUJMJND-GHMZBOCLSA-N 433.958 4.352 0 1 IIAF Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc21 1857653107 QUKXWNWVUDCALS-UHFFFAOYSA-N 440.418 4.225 0 1 IIAF CCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1 72140765 HPLLRMIXGJCAFM-VXKWHMMOSA-N 443.565 4.345 0 3 IIAF CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCC=C2N(CCC2=CCCCC2)C1=O 95599769 MYKCGNNUQPDDLX-NLFFAJNJSA-N 430.589 4.259 0 3 IIAF C[C@H]1CCC[C@H](C)N1C(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3F)c2c1=O 8933415 LPLHLIKNCGWZLI-ROUUACIJSA-N 446.526 4.328 0 1 IIAF O=C1CC2(CCCC2)CC(=O)N1CCCN1CCN(c2cc(Cl)ccc2Cl)CC1 13560142 SYPZJTHVWQUCJS-UHFFFAOYSA-N 438.399 4.215 0 1 IIAF CCC(=O)N(c1ccccc1)C1(C(=O)OCCF)CCN(CCc2ccccc2)CC1 13676623 HXUQCZUYPJRTII-UHFFFAOYSA-N 426.532 4.020 0 1 IIAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H]1OC[C@@H](C2)[C@H]1C 15274119 KSDHHXPUZXRDOU-ZGLRSVDFSA-N 430.497 4.285 0 1 IIAF biogenic,in-vitro CCc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1 28656326 YHPQUGXTWZYAPZ-UHFFFAOYSA-N 441.491 4.141 0 1 IIAF CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3O)C[C@@H](C(C)(C)O)O4)c(=O)c2c1O 59728879 SJURKDVGGXRZLU-FQEVSTJZSA-N 438.476 4.160 0 1 IIAF biogenic O=C(OCCc1ccccn1)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085581 QHMWSUUCZNMULJ-HSZRJFAPSA-N 441.487 4.280 0 1 IIAF C/C=C(/C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)[C@H](C)CC 95620738 OQNKRWQPITVLBZ-ZWJJUOBYSA-N 428.481 4.472 0 1 IIAF in-man COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C/C=C/[125I] 101512301 NHXMCNVSIJECMD-BSQFXFRVSA-N 443.729 4.398 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@@H](c1cccnc1)C2 102073399 KDNVMLRNFBKRHP-YYFZDKIDSA-N 448.470 4.058 0 1 IIAF O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2ccc(F)c(Cl)c2)s1 114606636 HPAPOOVVQHAFPE-UHFFFAOYSA-N 435.893 4.189 0 1 IIAF CNc1cccc(CCNc2cccc(CCN(c3ccccn3)c3ccccn3)n2)n1 147361157 AISNIEYTPBFMGF-UHFFFAOYSA-N 425.540 4.344 0 1 IIAF Cc1cc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4CCO5)CC3)CC2)on1 168890799 PSQWBHXNCLXCGM-TYKWCNGQSA-N 437.584 4.476 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2c1 586881352 WUPHMQAFFCERIH-RAXLEYEMSA-N 449.488 4.241 0 1 IIAF COc1ccc2c(C)c(CCc3nc4c(Br)ccnc4[nH]3)c(=O)oc2c1C 586916927 ASDKIKQHDGEQFJ-UHFFFAOYSA-N 428.286 4.237 0 1 IIAF COc1cc(Br)c([C@H](N)c2nc3ccc4nc(C)ccc4c3[nH]2)cc1OC 586974575 DYGPHPILZUNACA-SFHVURJKSA-N 427.302 4.247 0 1 IIAF COC(=O)c1cc2[nH]c(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)nc2cc1OC 587031503 ICAYRVWZZJBRQD-UHFFFAOYSA-N 443.525 4.380 0 1 IIAF O=C1CSc2ccc(-c3nc4c(Br)cnc(Br)c4[nH]3)cc2N1 587044430 WKMOSLXWNPMFPV-UHFFFAOYSA-N 440.120 4.194 0 1 IIAF FC(F)(F)C(F)(F)c1cc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2cn1 587084543 CFMSXOVOLZOZBX-UHFFFAOYSA-N 432.784 4.439 0 1 IIAF O=C(c1ccc(F)cc1Br)c1c(CO)oc2cc(Br)cnc12 587276441 PJQJFAHMUPAQNO-UHFFFAOYSA-N 429.039 4.215 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1c(N)sc3c1CCCC3)(c1c(C)nn(C)c1C)O2 587415579 VBQBWAIREHRWLF-DEOSSOPVSA-N 436.581 4.359 0 1 IIAF Cn1nccc1C[C@@H](CNC(=O)OC(C)(C)C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587516222 AKVQTBXQQLPEBT-JTSKRJEESA-N 439.556 4.016 0 1 IIAF CNS(=O)(=O)c1ccc(-c2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)o2)cc1 587530829 FEIKMYGGJUYGFL-HSZRJFAPSA-N 437.517 4.440 0 1 IIAF Cn1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C=O 587578598 RHZKLADLJDBHFM-BVAGGSTKSA-N 425.440 4.449 0 1 IIAF CCN(CC)c1ccc(-c2nn(CCC(=O)OC(C)(C)C)c(=O)c3ccccc23)c(O)c1 587665154 NGXHCAIXZOAPHG-UHFFFAOYSA-N 437.540 4.347 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 587842488 FQOYZNBZBRYOHF-XTZNXHDOSA-N 444.753 4.197 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc3c(s2)SCC(=O)N3)N1 587857564 LBWMQKNFRMLQPD-CQLKUDPESA-N 427.364 4.492 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=S)NC1CCN(Cc2ccccc2)CC1 587872568 NXWWMTPDYVZMCQ-UHFFFAOYSA-N 438.572 4.475 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2cccc(Cl)c2)c2ccsc2CCN1Cc1cccn1C 962394451 AYMOJHUGMXDGMS-HSZRJFAPSA-N 442.968 4.440 0 1 IIAF COc1ccc(C2=COc3cc(OC)ccc3[C@@]23c2ccsc2CCN3C(N)=O)cc1 962699333 IQLNCLTYPQMEPM-XMMPIXPASA-N 434.517 4.379 0 1 IIAF C[C@@]1(c2ccc3cc(NC[C@H](N)C(=O)O)ccc3c2)NCCc2c(Cl)cc(Cl)cc21 963106237 KGNQIPLDWSSRTD-GMAHTHKFSA-N 444.362 4.380 0 1 IIAF CCOC(=O)CC[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963199969 WSUOIRIQOUKILD-WFASDCNBSA-N 447.759 4.059 0 1 IIAF O=C(O)CCC[C@@]1(c2cccc3ccccc23)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963222630 LIKVBKRTXFLGRY-IGKIAQTJSA-N 440.499 4.485 0 1 IIAF C[C@H]1C[C@H](C)CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)C1 1772575682 PQNQHFDQRCRJPT-HRCADAONSA-N 438.601 4.105 0 1 IIAF Cc1ccc([C@H]2CS(=O)(=O)Oc3c2c(C)nn3-c2ccccc2)cc1Br 1857550878 CQVPBGMNLQENHZ-MRXNPFEDSA-N 433.327 4.106 0 1 IIAF CC(=O)OCc1cc(O)c2c(c1C=O)O[C@@](C)(CCC=C(C)CC[C@@H](O)C(C)(C)O)C=C2 2356845811 OHUGKIOTCJZLCB-RDGATRHJSA-N 446.540 4.071 0 1 IIAF Cc1ccc(C)c(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 12637157 PRCYJHLIYGBZRU-QFIPXVFZSA-N 449.580 4.387 0 3 IIAF CCOc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2[nH]ncc2c1=O 9495557 GZJQFVBGCKGDNY-UHFFFAOYSA-N 440.912 4.136 0 1 IIAF CCCCNC(=O)C1=Cc2ccc(OC)cc2O[C@@H]1c1cc(OC)c(OC)c(OC)c1 13553852 OQEXTKJKSKYNPE-JOCHJYFZSA-N 427.497 4.154 0 1 IIAF O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C[C@H]2COc3ccc(Cl)cc3O2)CC1 27897007 NFJJJNQDZFIELJ-INIZCTEOSA-N 434.323 4.113 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@H]3CC[C@@H]4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 28759813 KLQBVBRFLXOVTB-JAKRUHJBSA-N 443.632 4.255 0 1 IIAF CN(CCCn1c(N)nc2cc(Cl)ccc21)CCCn1c(N)nc2cc(Cl)ccc21 29408455 UXGZLHASFJCVIK-UHFFFAOYSA-N 446.386 4.269 0 1 IIAF O=C(c1ccc(Br)o1)N1CCCC[C@H]1c1nnn(-c2cccc(Cl)c2)n1 34999123 DXELGXFXHMQBIZ-ZDUSSCGKSA-N 436.697 4.039 0 1 IIAF COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(OC)[C@@H](O)C[C@H]3c2ccccc2)cc1 39035366 OLHDAACFTXKKEU-FOEQRGQYSA-N 448.515 4.390 0 1 IIAF CC(C)O[C@@H]1C[C@@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 40918722 FDVXLJKFKUXCSP-AZUAARDMSA-N 428.920 4.237 0 1 IIAF Cc1cc(CN2CC[C@H](N3CC(c4ccccc4)(c4ccccc4)OCC3=O)C2)ccc1O 45192567 MBLQVNRNNONSHE-VWLOTQADSA-N 442.559 4.078 0 1 IIAF Cc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1 45318107 CRTYIBGQZSHPSN-JOCHJYFZSA-N 427.508 4.296 0 1 IIAF O=C1Nc2ccc(-c3ccon3)cc2[C@@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45319626 HLGPJMSDOSCOGG-IBGZPJMESA-N 435.333 4.230 0 1 IIAF c1ccc(CNCCCNC[C@@H]2CCC[C@@H](CNCCCNCc3ccccc3)C2)cc1 53098934 DEVRBOSLSZJYLW-VSGBNLITSA-N 436.688 4.332 0 1 IIAF O=S(=O)(c1ccc(F)cc1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1 71317462 HUIGMETTZFIGJH-UHFFFAOYSA-N 446.935 4.201 0 1 IIAF CCCC[C@@H](CC)CNc1nc(N[C@H]2CCCCNC2=O)c2cc(OC)c(OC)cc2n1 82130691 JOBWZNWQDAMCQC-AEFFLSMTSA-N 443.592 4.356 0 1 IIAF CC(C)Cc1nc2c(NCc3cccc(Cl)c3)ncnc2n1CCCN1CCCC1=O 82181296 SAVMSYPYNBBCAE-UHFFFAOYSA-N 440.979 4.303 0 1 IIAF CCOC(=O)c1c(NC(=O)[C@@H]2C(C)=NC(=S)N[C@@H]2c2ccc(C)cc2)sc(C)c1C 169689857 BIDAPMPIGQDACM-QZTJIDSGSA-N 443.594 4.495 0 1 IIAF CC(C)(C)OCc1cccc(-c2cc(NC(=O)[C@@H]3CCC(=O)NC3)nn2-c2ccccc2)c1 169707256 CQMGJGVUDKJVSA-HXUWFJFHSA-N 446.551 4.319 0 1 IIAF Cc1ncc(NCC2CCOCC2)nc1-c1cc(N[C@H]2CC[C@H](N)CC2)ncc1Cl 261109298 HUYVAQQNPXUJGE-QAQDUYKDSA-N 430.984 4.021 0 1 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 299884986 UTUDWGMDJQRFEI-BIATYSSJSA-N 449.595 4.388 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Br)cc4[nH]3)CC2)cc1 586955100 KXEOCGUSCHJRKF-UHFFFAOYSA-N 434.359 4.202 0 1 IIAF CCCCc1c(CC(=O)N[C@H]2CCOC2=O)nc2c(C)ccc3c2c1-c1ccccc1C3=O 586997536 SKXGJDGTMBAALH-FQEVSTJZSA-N 442.515 4.071 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc4c(cc3[nH]1)OCCO4)N2 587030962 KHRZVKYWYBBBML-OUZNOSRWSA-N 428.539 4.461 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C(=O)OC)cc3[nH]2)c1 587049154 PIGQWEKRGJZUTO-UHFFFAOYSA-N 442.903 4.313 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@](F)(Cl)C(F)(F)F)[nH]c3c2)cc1 587089901 HZEVCALDHQPEDS-OAHLLOKOSA-N 437.802 4.296 0 1 IIAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c1 587147285 KGODIWVGRNVNGD-UHFFFAOYSA-N 433.395 4.074 0 1 IIAF CCOCCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Br 587414755 XDQLMUOKHPFMBY-QVKFZJNVSA-N 433.298 4.362 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(S(N)(=O)=O)c(Cl)cc1Cl)CC2=O 587485011 IRPYJVMJIZAQRA-LJQANCHMSA-N 444.336 4.180 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594536 MSCQFDYNXDIOEG-KDKKVDMDSA-N 437.492 4.370 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OCC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599736 ZNSUUHSAHJXRIX-OFVILXPXSA-N 434.444 4.211 0 1 IIAF CCOC(=O)Cc1[nH]c2ccc([C@@H](C)CC)cc2c1OCCN1C(=O)c2ccccc2C1=O 587643264 SMQQYQJYEPEVBH-INIZCTEOSA-N 448.519 4.462 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3ccc(F)cn3)c(=O)c3ccccc23)cc1OCC 587670787 IAWCYXFRSJKXHT-UHFFFAOYSA-N 433.439 4.084 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)Oc3ccc(Cl)cc32)N1 587693863 FMRDWKYEELFRHH-UGZDLDLSSA-N 438.680 4.380 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587742298 KIGYNKWDMMPZQA-XUSGNXJCSA-N 448.336 4.325 0 1 IIAF COC(=O)c1ccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587745519 WIIAXNCKPPVBIN-XUSGNXJCSA-N 449.320 4.153 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)N(C(=O)OC(C)(C)C)C[C@H]2C)N1 587759850 HQSXXZMSNOTPAS-FKANQGBASA-N 441.341 4.121 0 1 IIAF Cc1nc(COc2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2)no1 587789588 ACVKPTFSPFNYAY-BIBXISHDSA-N 432.293 4.482 0 1 IIAF COC(=O)C[C@H]1N=C(c2cc(Cl)ccc2Cl)c2cc(OC)ccc2-n2c(C)nnc21 653700531 WCLKKMSOALCXQV-QGZVFWFLSA-N 445.306 4.346 0 1 IIAF COC(=O)C[C@@]1(C(F)(F)F)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961747076 FQTHBLVLZOZYIC-FQEVSTJZSA-N 428.451 4.159 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(C[C@H](O)C1(C)C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962666910 AHKSEYAMWOHRNJ-NZQKXSOJSA-N 449.469 4.407 0 1 IIAF CC(C)(O)CC(=O)N1CCC(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CC1 1772622502 DSRWYJONNXXVTL-UHFFFAOYSA-N 439.531 4.240 0 1 IIAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)NCc2cccc(Cl)c2)c(F)c1 1772636438 PKTHWZYYBVRVGE-UHFFFAOYSA-N 440.906 4.342 0 1 IIAF COC(=O)CNC(=O)c1[nH]c2ccccc2c1CCCOc1cc(C)c(Cl)c(C)c1 1772652334 JHOBUXINUPBGAZ-UHFFFAOYSA-N 428.916 4.353 0 1 IIAF CCC[C@H](O)c1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 1857582702 KMCNHKMBFGXFMW-IBGZPJMESA-N 436.903 4.078 0 1 IIAF CC(=O)n1cc(C(=O)Nc2cc(CO[C@H]3CCCCO3)cc(C(=O)O)c2)c2ccccc21 1857632841 MBYTWRXIPXJQJP-QFIPXVFZSA-N 436.464 4.295 0 1 IIAF CC(C)c1ccccc1OCCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 1857644935 VSRQIONFRPRLGS-UHFFFAOYSA-N 434.577 4.161 0 1 IIAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C[C@@H]3OC(=O)C(C)=C3[C@H](OC(=O)C(C)=CC)[C@]2(C)[C@@H]1C 2356668908 GNUFDZISEWLEOG-QCRQZTLHSA-N 430.541 4.440 0 1 IIAF O=C(C1CCCCC1)N1C[C@@H](n2cc(C3CC3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1 61923014 UPTKYDALLYJZND-YPAWHYETSA-N 428.964 4.265 0 3 IIAF O=C(c1ccccc1)N1CCN(C(=S)N(C(=O)c2ccccc2)c2ccccc2)C1=S 1655805 WZBTWOFKZNYBSD-UHFFFAOYSA-N 445.569 4.361 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N(C)C 4204550 LQICHJSWSDGEBF-IEBWSBKVSA-N 435.293 4.167 0 1 IIAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4310616 VHUOTQSVAIQBDR-ONGXBYRLSA-N 437.943 4.230 0 1 IIAF COc1ccc2[nH]cc(C3=CCN(CC[C@H]4OCCc5cc(C(N)=O)ccc54)CC3)c2c1 26498914 SPGZQVBCFBJOGF-RUZDIDTESA-N 431.536 4.069 0 1 IIAF CCN(C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC 27554655 FECMDMDBHDAUII-LJQANCHMSA-N 445.003 4.407 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 36188647 KLQBVBRFLXOVTB-BQDBZJMTSA-N 443.632 4.255 0 1 IIAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1 40892424 CFQUBQIUHFUYLY-UHFFFAOYSA-N 427.552 4.163 0 1 IIAF O=C(O)C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 40896252 HFQNHAFZGBVJFN-LJQANCHMSA-N 441.487 4.236 0 1 IIAF COc1ccc(-c2cc(NC(=O)C(C)C)nc(-c3ccc(OC)cc3OC)n2)c(OC)c1 66113045 GSNZEQQYYDAQAR-UHFFFAOYSA-N 437.496 4.440 0 1 IIAF Fc1cccc(CCNc2ncnc3c2nc(-c2cccnc2)n3CCc2ccccn2)c1 82179541 HLLGHFCKLRNCLN-UHFFFAOYSA-N 439.498 4.320 0 1 IIAF CC(C)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H]1CCCC[C@H]1N2 82205902 SQCYXEYJMYTLMS-IAGOWNOFSA-N 437.371 4.342 0 1 IIAF CC(C)CNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](CC1CCCCC1)N2 82208003 GTYOZFNTFGTFGR-FQEVSTJZSA-N 428.552 4.030 0 1 IIAF CC(=O)Nc1cc(Oc2ccc(NC(=O)N3CCN(c4ccc(F)cc4)C3=O)cc2)ccn1 96142555 NRKCVYBUESLYHR-UHFFFAOYSA-N 449.442 4.446 0 1 IIAF COc1ccc([C@H]2C3=C(CCCC3)Nc3[nH]c(=S)nc(NC(N)=S)c32)cc1OC 103175685 PVKXYKDKTZLKKC-HNNXBMFYSA-N 429.571 4.197 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)O[C@]12CC[C@@H](C)CN2 137919061 RQPAECNWOARMKD-ALZPPUPXSA-N 429.645 4.258 0 1 IIAF O=C1CCCC2=C1[C@@H](c1cccnc1Br)N=C(Nc1nc3ccccc3o1)N2 139363768 VEYPDARGNKBIBL-QGZVFWFLSA-N 438.285 4.105 0 1 IIAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)nc1 169695028 FDHAYSXROXWARS-RTWAWAEBSA-N 432.476 4.239 0 1 IIAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)C(C)(F)F)cc3)C2)ccn1 169709448 AQMWUUCUBXSTKB-OXJNMPFZSA-N 433.499 4.359 0 1 IIAF Cc1nc2c(c(-c3ccnn3C)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 219525747 YNTIZZRLZFSPHL-LLVKDONJSA-N 449.864 4.445 0 1 IIAF COC(=O)c1cc2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc2cc1OC 586984981 JXVZGSRIVAUROB-IBGZPJMESA-N 444.329 4.306 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cnc(OC)cc4[nH]3)cc2)c1C(F)(F)F 587115540 ZPJZZRMNFBCDDZ-UHFFFAOYSA-N 431.374 4.015 0 1 IIAF COC(=O)[C@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336359 TWVCKPJQUNZEPP-NFBKMPQASA-N 428.362 4.237 0 1 IIAF CCOC(=O)C[C@@]1(c2cc(Br)ccc2F)CC(=O)c2cc(C)cc(N)c2O1 587383191 YTELSGNJZBMLHS-HXUWFJFHSA-N 436.277 4.293 0 1 IIAF COc1cc2c3c(c1)O[C@@](CCCC(=O)O)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587416668 DYWRXAONRMXKDI-KKSFZXQISA-N 431.282 4.356 0 1 IIAF CCc1ccc([C@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587597107 UPUGLJRCKAMCCO-SQHAQQRYSA-N 445.515 4.144 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3cn(CC)nc3C)c(=O)c3ccccc23)cc1OCC 587669720 MZKZRFVOLPOSGD-UHFFFAOYSA-N 446.507 4.074 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(I)o2)N1 587734997 UHHKLGZQHIRZHZ-NXSYQRQQSA-N 436.062 4.409 0 1 IIAF CCN(CC)CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Oc2ccccc2)cc1 653786111 VBSSHLBFXUMOBK-QHCPKHFHSA-N 425.573 4.081 0 1 IIAF COc1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962657313 BEMUGCJBKNTESX-SIKLNZKXSA-N 441.325 4.194 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C2CC2)([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 962957306 SYIZCYHFKFXDBV-ZIYZLLSTSA-N 425.573 4.333 0 1 IIAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)ccc1OCC(C)C 962964554 YBEAPBCWNRLXAG-YWZLYKJASA-N 425.859 4.350 0 1 IIAF C[C@@H](c1cc(-c2ccc(F)c(F)c2)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772579906 VARNYPQGRYEROG-LAJNKCICSA-N 432.377 4.181 0 1 IIAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1857623478 RKPBFMBKINKTPB-QWEYDDJRSA-N 432.557 4.190 0 1 IIAF Cc1ccc(-c2c(N)c(-c3ccc(Br)cc3)nc3c2c(O)nc(=O)n3C)cc1 1857629978 KDIPYWWXDOWSNN-UHFFFAOYSA-N 437.297 4.021 0 1 IIAF NC(=O)c1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 1857774020 NYWQCHYXKXCZAX-UHFFFAOYSA-N 446.938 4.253 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@@H](O)[C@@H]32)C(C)(C)[C@@H]1OC(=O)[C@@H](C)CC 2356512671 BABJNHLPOGNWEL-AQMGWHDHSA-N 434.573 4.170 0 1 IIAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356643287 NHTXVOKRJSZBJV-COQOPGCDSA-N 444.704 4.025 0 1 IIAF COc1cc(O)c([C@@H](CC(=O)N2C[C@@H](C)C[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 95594457 YEKVAIMYYCZDLI-BXWFABGCSA-N 441.524 4.165 0 3 IIAF CCN(CC)CCCNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)CS2 3638693 JMXGGPCCEGKJFQ-UHFFFAOYSA-N 439.625 4.404 0 1 IIAF Cc1csc2nc([C@H](C)NC(=O)/C=C/c3cc(Br)cs3)oc(=O)c12 27518697 RIYKVAQTTDBDMI-NWALNABHSA-N 425.329 4.273 0 1 IIAF CN1c2ccccc2C(c2ccccc2F)=NC[C@H]1CNC(=O)c1cc2ccccc2[nH]1 27523077 DBKVZDRDRZHBQM-SFHVURJKSA-N 426.495 4.393 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(CCN1CCN(c3ccccc3Cl)CC1)OCC2 27892239 ITXYGSDFURIHJB-DEOSSOPVSA-N 430.976 4.357 0 1 IIAF O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(C[C@H]2COc3ccccc3O2)CC1 27901051 IBDNNLHNJRDNAM-AWEZNQCLSA-N 434.323 4.113 0 1 IIAF Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1 28887194 VQMKNQCYRARFEO-UHFFFAOYSA-N 449.526 4.347 0 1 IIAF CC(C)C(=O)N[C@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21 29038746 FQBBSOFRGNNFDV-QHCPKHFHSA-N 448.636 4.421 0 1 IIAF S=C(Nc1cccc(OCCCN2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2 40391121 GBXCUNVAUIPVLW-UHFFFAOYSA-N 429.630 4.043 0 1 IIAF O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(OC(F)(F)F)c1 43019278 XIMQMECIXPDQER-UHFFFAOYSA-N 425.373 4.102 0 1 IIAF C[C@H]1CN(c2ccc(C(=O)NCC3CC3)cc2NC(=O)OCc2ccccc2)C[C@@H](C)O1 45167986 HNUYHIFUZABYAN-HDICACEKSA-N 437.540 4.189 0 1 IIAF O[C@@H](CNC[C@]12CCC[C@H]1CNC2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72182059 VLOQWKOLWOGCDR-XGINMYPSSA-N 447.423 4.285 0 1 IIAF CCOc1ccccc1-c1nc(C(=O)N[C@H](CO)CSCc2ccccc2)cs1 82071493 UOCIOZGKRZEVHD-QGZVFWFLSA-N 428.579 4.233 0 1 IIAF CC1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2ccccc2)CC1 84604553 WBWFMIWOIZJZFM-QHCPKHFHSA-N 429.520 4.203 0 1 IIAF COc1ccccc1[C@@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1ccc(-c2ccco2)cn1 96177272 RQTQJXFACSGKJS-JOCHJYFZSA-N 444.491 4.093 0 1 IIAF CCCCOc1cccc([C@@H]2[C@H](C(=O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1 169690011 AIKSWGQKTPMFJP-FGZHOGPDSA-N 448.544 4.474 0 1 IIAF COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1 204147945 FMWDLYTVSRVYQS-UHFFFAOYSA-N 445.523 4.051 0 1 IIAF O=C1C[C@@H](Cc2nc3cncc(Br)c3[nH]2)c2c(Br)cccc2O1 587003588 MRPPMDFQAHCARA-MRVPVSSYSA-N 437.091 4.118 0 1 IIAF CN(CCc1nc2cccc(C(N)=O)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194201 ODHGHKDINPIOHV-UHFFFAOYSA-N 440.503 4.085 0 1 IIAF CCOC(=O)[C@@H]1C[C@@H]2Cc3nc4cccc5c4c(c3C[C@H]2CN1C(=O)OC(C)(C)C)CC5 587212887 RUZYIXWGBQSPHL-HOIFWPIMSA-N 436.552 4.237 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(Br)c(C)nn1[C@H]1CCCCO1)[C@@H](C2)C3=O 587412253 IEGKKXNEEHVLEA-AGKSTNPPSA-N 433.302 4.150 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(Br)ccnc1N1CCCCC1)[C@@H](C2)C3=O 587413022 LTPHRTYIYQAEIP-VBKZILBWSA-N 429.314 4.332 0 1 IIAF CN1CCN(c2ccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587595139 OWMZWLVSNDSCDC-BVAGGSTKSA-N 430.504 4.021 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(CO)OC=C2OCc2ccccc2)N1 587832953 LTBJRANVXUQODK-FPTDNZKUSA-N 446.316 4.282 0 1 IIAF CCOC(=O)C[C@]1(c2cccc(OC)c2)c2cccc(F)c2CCN1[C@H]1CCSC1 962723244 ZZSAHBZCYOBNOV-UUOWRZLLSA-N 429.557 4.395 0 1 IIAF C[C@]1(Cn2nc(Cl)nc2Cl)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962955900 MZSRROXIDONWSB-MRXNPFEDSA-N 435.277 4.171 0 1 IIAF CC(=O)Oc1cccc([C@]2(c3ccc(C)cc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963032874 UBGXMJNGVJVGOX-WINIVTDRSA-N 426.516 4.266 0 1 IIAF COc1cccc([C@@]2(c3ccccc3C(F)(F)F)NCCc3c(C(=O)O)cccc32)n1 963133857 TZUCLTJNQKWWBM-JOCHJYFZSA-N 428.410 4.245 0 1 IIAF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1ccc(OCCN2CCN(C)CC2)c(OC)c1 963230743 AEZNWZAUTYDURI-IDISGSTGSA-N 437.628 4.067 0 1 IIAF CC(C)c1ccc([C@@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963240271 YTDDITJXEFTKOD-JYFHCDHNSA-N 432.520 4.456 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C 963588577 ZCENYOMLOMOMFN-ZDWFVDTJSA-N 426.557 4.415 0 1 IIAF COC(=O)c1nc(C)sc1[C@@]1(c2cccs2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963613622 VCUNQFXIWRAEDA-IPQOISQHSA-N 444.578 4.143 0 1 IIAF O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)[C@@H](F)C2)CCN1Cc1ccc(C(F)(F)F)cc1 1772578578 YALQZTSLSZMJHO-QHAWAJNXSA-N 436.449 4.340 0 1 IIAF COC(=O)/C=C1\C(=O)N(Cc2ccc(OC)cc2)c2ccc(-c3ccc(OC)cc3)cc21 1857655559 CGOUNXKCEGEARF-HAHDFKILSA-N 429.472 4.474 0 1 IIAF FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(C[C@@H]3CCOc4ccccc43)cn2)c1 1857765115 XZDINZFIWOOKIK-AWEZNQCLSA-N 426.402 4.315 0 1 IIAF CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CC[C@H]1CC(=O)O 3949538 IVWATVUHMOYDJK-NSHDSACASA-N 436.942 4.206 0 1 IIAF CCOC(=O)c1cccc(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)c1 9838822 JLPFKLHQBPFLNU-UHFFFAOYSA-N 430.460 4.285 0 1 IIAF O=C(O)C[C@H]1C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21 13601269 GYADFMDRLFWFST-CYBMUJFWSA-N 434.395 4.056 0 1 IIAF C[C@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3ccc(F)cc32)C[C@@H](C)N1C 13758946 WTZPZKVXLNWNIL-IYBDPMFKSA-N 437.494 4.282 0 1 IIAF Cc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2c(C)noc2C)cc1 20215956 XLNPMOFGZVZUFH-UHFFFAOYSA-N 427.526 4.051 0 1 IIAF COc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2-c1ccc2c(c1)OCO2 26007762 QVBGHNXDORISAP-UHFFFAOYSA-N 431.400 4.462 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C5=N[C@H](C(C)=O)NC5)[C@@]4(C)CC[C@@H]32)C1 26983278 YWOHPQTZOWUCJS-IRTDTLKWSA-N 426.601 4.456 0 1 IIAF C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)CN1c1ncccc1Cl 40420975 TXSIPQBRINKQKK-NWDGAFQWSA-N 434.776 4.330 0 1 IIAF CCn1cc(-c2nc3ccccc3s2)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 43015777 QRUJFKAUKBKLAK-CYBMUJFWSA-N 440.519 4.374 0 1 IIAF O=c1ccn(CCOc2cc(Cl)cc(Cl)c2Oc2ccccc2Cl)c(=O)[nH]1 73158085 IVJBKRFWINFJSY-UHFFFAOYSA-N 427.671 4.368 0 1 IIAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCCC(C)C)c2cc1OC 82131144 JZQJMFVBQAWHEV-UHFFFAOYSA-N 435.572 4.432 0 1 IIAF COc1ccc(-c2csc(N3CCC[C@H]3C(=O)NCc3ccc(F)cc3)n2)cc1OC 82195505 ZZPJSXFVQHFONP-IBGZPJMESA-N 441.528 4.252 0 1 IIAF COc1ccc2c(=O)c(Cc3c(O)ccc4c(C)cc(=O)oc34)c(N3CCCC3)oc2c1 101148103 DOZAMFPKDVDGIO-UHFFFAOYSA-N 433.460 4.113 0 1 IIAF O=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1 116816212 APTPBHDTLDJGDO-UHFFFAOYSA-N 426.402 4.152 0 1 IIAF C[C@H](CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)C(=O)O 143340369 ASAOUGRGQBXCOT-MCMMXHMISA-N 446.425 4.355 0 1 IIAF C[C@@H]1CC[C@@H](N)CN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12 144140500 DFKOCMIZZATJNQ-HUUCEWRRSA-N 435.482 4.129 0 1 IIAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cn2)c1 169310069 NCDFHBGDSASXAX-UHFFFAOYSA-N 436.320 4.466 0 1 IIAF N#Cc1ccc2nc([C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]43)[nH]c2c1 207858162 NPRSDLJOCFPENZ-VJBWXMMDSA-N 435.443 4.149 0 1 IIAF O=C(O)COC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)c2ccccc2)[C@H]2CCC[C@@H]21 208786405 GKESZSTUPZONQP-IEIRFRATSA-N 434.492 4.242 0 1 IIAF NC1=N[C@@](c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 220654068 LOYZQASPLIOLLF-XBHMSOGKSA-N 433.821 4.360 0 1 IIAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1[C@@H](CCO)[C@H]3O 299847829 GQWCZRNYIAVDMO-LFFLNAIXSA-N 436.633 4.086 0 1 IIAF COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC[C@@H](O)C4)cc3)nn2)cc1 473097995 DZSBFILJNZKJGY-XMMPIXPASA-N 432.568 4.154 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1 587006545 GAROUKSRMMWBKR-UHFFFAOYSA-N 443.754 4.071 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(Br)c(F)c4[nH]3)cc12 587039686 ZZUKMPIQQVEAKK-QMMMGPOBSA-N 436.310 4.212 0 1 IIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(Cl)nc2[nH]1 587140352 DHKIVVWNGZOJCR-CQSZACIVSA-N 431.320 4.470 0 1 IIAF Cc1ccc([C@@]2(CC(=O)C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587353959 PRKHJEOBFWPUHK-RCZVLFRGSA-N 434.419 4.138 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(N(C)C)[nH]c4cccc(Br)c14)[C@@H](C2)C3=O 587418777 VHNOHVKHRRJIRK-YUNKPMOVSA-N 427.298 4.494 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](/C=C/N(C)C)(c1cccc(Br)n1)CC2=O 587461113 WYMFIGVBRRFNMO-RJRNSMGGSA-N 431.330 4.438 0 1 IIAF CC(=O)N1CCN(c2ccc(F)cc2[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587508130 YWEZIHXMTVQFAS-AREMUKBSSA-N 436.527 4.254 0 1 IIAF CC(C)(C)n1cc2c(n1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)CC1(CCNCC1)O2 587517869 WMACYRKOIVNABT-AREMUKBSSA-N 435.568 4.282 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(Br)cc12 587688237 XGWXQUPSRRMFIC-RBHXEPJQSA-N 440.110 4.081 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)ccc2OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587731320 LIBJHZWZYOWDAV-GIPWTMENSA-N 440.284 4.077 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793998 FXTOSHWMTBVMLW-RCDICMHDSA-N 448.332 4.197 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)cccc2S(C)(=O)=O)N1 587848424 ILFBSWZOPYAQGY-HUTHGQBESA-N 432.742 4.269 0 1 IIAF COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(C)cc3)oc2C)ccc1F 653825938 VMWSFPAZQCVKJP-UHFFFAOYSA-N 442.443 4.330 0 1 IIAF Cc1ccccc1[C@]1(c2cccc(CN3CCC3)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962909258 LFEFFMLFJNTNAB-BDYUSTAISA-N 430.523 4.231 0 1 IIAF COc1cccc2cc3c(nc12)[C@@](CCCC(=O)O)(c1cc(F)c(F)c(F)c1F)NCC3 963045452 FTHUNLLCNGXCKP-HSZRJFAPSA-N 448.416 4.444 0 1 IIAF COCC[C@]1(c2ccccc2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963157426 LPFVBCLRXIVEOS-MHZLTWQESA-N 446.547 4.265 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1cc(Br)c(Br)o1 963602648 AJDNNKMSDCFGTP-ANRSDYALSA-N 431.124 4.445 0 1 IIAF CNCCCN(C)C(=O)CC1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1772607861 NUCHHWLXVFBKHM-UAVACFJQSA-N 440.584 4.349 0 1 IIAF O=C(N1C[C@H](O)C=C[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1 1857772814 FCIYCEHYJXMAOI-JWQCQUIFSA-N 436.515 4.424 0 1 IIAF CCC=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)C=CCC 2356417045 OAJYUODHGWMGDC-GOTSBHOMSA-N 426.465 4.393 0 1 IIAF COC(=O)C[C@]12CCCN3CC[C@]4(c5ccccc5N(C(=O)c5ccccc5)[C@H]4CC1)[C@@H]32 2356450170 KBYSLFAJKDGRQX-DQTXXJETSA-N 430.548 4.165 0 1 IIAF CC1=C[C@H](CNC(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356583133 KOVYQTFZWAPYAX-PWRODBHTSA-N 433.556 4.297 0 1 IIAF COc1c(O)ccc(C[C@@H]2CO[C@@H](OC)[C@@H]2c2cc(O)cc(O)c2)c1-c1ccc(O)cc1 2356602786 LRESGZPTRBBGFF-WQWSHVPRSA-N 438.476 4.130 0 1 IIAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760716 WULMPJTUUOBXHP-IRLDBZIGSA-N 428.573 4.379 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055036 SWNPCVSGMASGNT-OPURJYLOSA-N 438.330 4.291 0 1 IIAF O=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12)C1CCCCC1 20942317 WFFWJOXSDDEJRA-UHFFFAOYSA-N 432.524 4.309 0 1 IIAF N=C1S/C(=C\c2c[nH]nc2-c2ccc(Br)cc2)C(=O)N1c1nccs1 40916956 KNMSYBDYHKPNBO-KBEFMPHXSA-N 432.328 4.351 0 1 IIAF O=c1[nH]c(-c2cc3c(Oc4ccc(I)cc4)cncc3s2)no1 40976198 KYACBMRLQMEIAI-UHFFFAOYSA-N 437.218 4.037 0 1 IIAF Cc1cccc2[nH]c(-c3cccc(-c4ccc(NC(=O)CN5CCN(C)CC5)cc4)c3)nc12 45336810 HITLTDJQYSEWSU-UHFFFAOYSA-N 439.563 4.391 0 1 IIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@@H](C)c3ccccc3)cc2[nH]1 51077029 RVLJHRWJRHOYNC-MQNRADLISA-N 442.475 4.152 0 1 IIAF COc1ccccc1N1CCN(C[C@@H]2OCC(c3ccccc3)(c3ccccc3)O2)CC1 64521326 XRKSDOUDYWUZPR-AREMUKBSSA-N 430.548 4.134 0 1 IIAF CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1 72109392 MZDVIWLUBFQDCL-UHFFFAOYSA-N 445.901 4.305 0 1 IIAF Cc1ccc(-c2nc3c(NCC(C)C)ncnc3n2CCCCOC(=O)C(F)(F)F)o1 82178029 LZMKZHRTOXLEIB-UHFFFAOYSA-N 439.438 4.348 0 1 IIAF COCCOc1ccc2cc1CN(C)C/C=C/COCc1ccc(o1)-c1ccnc(n1)N2 84710261 CTVGUZZYYBOQJM-ONEGZZNKSA-N 436.512 4.024 0 1 IIAF CC1(C)C(=O)[C@]2(CS(=O)(=O)N3CCC4(C=Cc5ccccc54)CC3)CC[C@@H]1C2(C)C 100013126 FSELYIOJGDOMIG-NBGIEHNGSA-N 427.610 4.408 0 1 IIAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CCOc4cc(OC(F)(F)F)ccc43)cc21 143519561 LEVYFSMRNBIZGN-MRXNPFEDSA-N 435.402 4.140 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@@H]3c3nc4cccc(F)c4[nH]3)ccnc2N1 150327157 CEUQODDRPAFSPF-VWPQPMDRSA-N 428.423 4.416 0 1 IIAF CSc1ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(=C2C)[C@H]2OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)O)cc1 169350248 JEJAAVMRDDPJPJ-YHDQBEHTSA-N 442.577 4.392 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O 198400527 MUMVNZHARHFSLP-GOSISDBHSA-N 430.507 4.097 0 1 IIAF in-vivo CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CCN(C(=O)Nc2ccccc2)C1 201101244 MTYDEWKZZRJUSP-ZPBOBRSPSA-N 447.579 4.387 0 1 IIAF COc1ccc(CN2C[C@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)c(Cl)c1OC 299837857 SCSBSAICARVPJP-URFJDIBFSA-N 437.024 4.195 0 1 IIAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@@H](CCO)[C@H]3O 299847830 GQWCZRNYIAVDMO-WQCFQRJISA-N 436.633 4.086 0 1 IIAF CN(C(=O)c1cc(-c2ccccn2)[nH]n1)c1ccc(OCB2C=Cc3ccccc3N2)cc1 473102990 MYTNPSGFCIPNAD-UHFFFAOYSA-N 435.296 4.336 0 1 IIAF COc1cncc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c12 586967694 CUODOBJPDSIMFG-UHFFFAOYSA-N 427.917 4.278 0 1 IIAF CCCOc1cc2nc([C@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2cc1Br 587231230 MXMGTCFDFMWHBG-UONOGXRCSA-N 438.366 4.151 0 1 IIAF COc1ccc(C2=COc3cc(O)cc(O)c3[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587450156 DQEVDOOBHUWDJU-WXTAPIANSA-N 444.439 4.191 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OC(=O)c3ccnn3C)c2)N1 587762360 XZKXDCRNVGGANL-FKIZINRSSA-N 444.304 4.165 0 1 IIAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCC(=O)O 587791385 IALLTAAYRYPNMT-GIPWTMENSA-N 438.293 4.074 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cn(-c2cccc(C)n2)cn1 587863161 SJYIJEAJUCVHSN-UHFFFAOYSA-N 427.386 4.155 0 1 IIAF O=S(=O)(NC1CCN(CCOc2ccccc2C2CCCC2)CC1)c1cccc(F)c1 653699933 RSWWPJYGMGBREQ-UHFFFAOYSA-N 446.588 4.305 0 1 IIAF CCOC(=O)[C@]1(c2cccnc2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961781207 IXNLHQCJWUOWKU-VWLOTQADSA-N 437.540 4.040 0 1 IIAF CC(C)(C)OC(=O)Nc1cnc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cn1 962718340 YBKWTLDNVXAVQW-XOBRGWDASA-N 430.549 4.416 0 1 IIAF COC(=O)COc1ccc2c(c1)OC(C)(C)C[C@@]21c2ccc(F)cc2C[C@H]2CCCN21 963103802 OCTMUWASRBTWOK-IQGLISFBSA-N 425.500 4.203 0 1 IIAF COc1ccc(OC)c(CCn2cnc3ccc(-c4cc(OC)ccc4OC)cc3c2=O)c1 1857576046 SUQFNLZTIGURLW-UHFFFAOYSA-N 446.503 4.341 0 1 IIAF CS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccc(F)cc4s3)n2)cc1 1857613756 RSDONYFVRIVYAJ-UHFFFAOYSA-N 433.465 4.255 0 1 IIAF Cn1c(Cl)c2c(c1C(=O)NCc1cccnc1OCC(F)(F)F)CCC(C)(C)C2 1857640076 QUSWVDBCVVQVDS-UHFFFAOYSA-N 429.870 4.460 0 1 IIAF C[C@H](CC[C@H]1[C@@]2(C)CCC[C@@](C)(COC(=O)CCC(=O)O)[C@H]2CC[C@@]1(C)O)CC(=O)O 2356696785 ROSBCOKTYCORSH-QWSOQQTNSA-N 440.577 4.259 0 1 IIAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356806339 VRUIMLWPEVMXGZ-HAZLNKNWSA-N 434.661 4.445 0 1 IIAF COc1ccc(NC(=O)[C@@]2(C)Cc3c(-c4ccc(N(C)C)cc4)ccnc3O2)cc1OC 61903452 JXTYODTVJPDGEU-RUZDIDTESA-N 433.508 4.164 0 3 IIAF CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)OCc3ccc(OC)cc3)cc21 169309922 ICVWHQAAZOSNRY-HKBQPEDESA-N 435.501 4.199 0 3 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 768598 XFBQSWPQPQYWHH-LIUKBUMOSA-N 438.330 4.291 0 1 IIAF CCN1CN(c2ccccc2)C2(CCN(CCCSc3ccc(F)cc3)CC2)C1=O 1641810 NESPTPXTRMHBKK-UHFFFAOYSA-N 427.589 4.469 0 1 IIAF O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1cnc(-c2ccccc2)o1)c1ccccc1 9860959 GHIOYSGXCQGOFJ-QHCPKHFHSA-N 426.472 4.426 0 1 IIAF O=c1[nH]c2c(O)ccc(CCNCCSCCCOCCCc3ccccc3)c2s1 13524335 OIMHIUBUTYREGL-UHFFFAOYSA-N 446.638 4.200 0 1 IIAF COc1ccc(Br)cc1-c1nc(CN2CCN(Cc3ccccc3)CC2)co1 26168798 LFIRWQIMSRISSM-UHFFFAOYSA-N 442.357 4.431 0 1 IIAF O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCCC3)c1ccccc1 34772997 LIKQHTQDKOQJSN-UHFFFAOYSA-N 430.529 4.366 0 1 IIAF COc1cccc(CCc2ccccc2OCCCCN2CCN(c3ncccn3)CC2)c1 40423371 KBVKGDXJIDQBBH-UHFFFAOYSA-N 446.595 4.252 0 1 IIAF in-vitro CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]1c1ccc(OCc2ccccc2)cc1 66262335 XJPBVDOVGVBALQ-RUZDIDTESA-N 448.544 4.367 0 1 IIAF CCC(CC)c1nc2c(NCc3cccc(C(F)(F)F)c3)ncnc2n1CCNC(C)=O 82179034 BFBIJIBLJJJLJY-UHFFFAOYSA-N 448.493 4.497 0 1 IIAF C[C@@H]1Cn2c(c(NCCC(C)(C)C)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207216 LEJHHIYTOCAUKW-GFCCVEGCSA-N 425.360 4.027 0 1 IIAF OC[C@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(Cc3cccnc3)CCCCN12 95874894 FNQVOPRGVFUXJB-QKDODKLFSA-N 431.555 4.312 0 1 IIAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2cccc(F)c2)C1=O 96273476 ASTUWCXOBKTYSR-CRICUBBOSA-N 432.451 4.486 0 1 IIAF COc1ccc2c(c1)c(=O)cc(C(F)(F)F)n2CCCCN1C(=O)c2ccccc2C1=O 96909956 CFJFUNVITAJGKV-UHFFFAOYSA-N 444.409 4.105 0 1 IIAF COc1ccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3cccc(OC)c3)cc2)cc1 100096332 DLHXPHRAXFMNHZ-LNWKWYTESA-N 429.520 4.343 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(OC(F)(F)F)c4)ccc31)[C@H]1CC[C@H](C2)N1 101471589 MXQRYUKHQQGBEL-SJKOYZFVSA-N 436.455 4.259 0 1 IIAF O=C(N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)CC1CCCCC1)C1(O)CC1 117292269 SKLBTBOZTFPOLF-NUNAXRQHSA-N 426.601 4.036 0 1 IIAF CCN(CC)CCNc1ncc2c(n1)c(Nc1ccccc1)nc1cc(C(=O)O)ccc12 140243373 LWZLXDSNFGFHCV-UHFFFAOYSA-N 430.512 4.374 0 1 IIAF Cn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146351139 BRPTXSJPEGRHQI-UHFFFAOYSA-N 444.459 4.149 0 1 IIAF COCc1ccccc1[C@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696173 YCIYEYVXMRFOCL-YADHBBJMSA-N 425.550 4.443 0 1 IIAF C[C@H]1CCCN1[C@H]1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc2)C1 261150075 OSBYOAIKJPMFDA-OFVILXPXSA-N 433.600 4.104 0 1 IIAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(C(N)=O)cc4[nH]3)nc2n1 587115090 NDGNEXGAQCFXKY-UHFFFAOYSA-N 434.447 4.128 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4ncnc(Cl)c4[nH]3)cc2)c1C(F)(F)F 587115319 SZSDSWMHHMRWMP-UHFFFAOYSA-N 436.781 4.055 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(=O)n(Cc4cccc(C(F)(F)F)c4)c1)[C@@H](C2)C3=O 587419587 CZMLONMHMLXZPS-FDDCHVKYSA-N 441.405 4.413 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(CCC(=O)c1ccc(S(C)(=O)=O)cc1)CC2=O 587490104 WICADNFKYQPRHS-QHCPKHFHSA-N 430.522 4.135 0 1 IIAF CC(C)(C)OC(=O)N1CCC(F)([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587552747 BZBRAADCXOVZSJ-GHTZIAJQSA-N 443.471 4.462 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2cccnc2)(c2cccnc2)N1 587773856 KLXXOEMSTNROKU-FPTDNZKUSA-N 440.316 4.429 0 1 IIAF CCOC(=O)C[C@@]1(c2sc(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587855961 WWWUORUNLVCGIW-GIGQVBGESA-N 441.366 4.393 0 1 IIAF CCOC(=O)[C@H]1CCOc2ccccc2[C@@]12c1cccc(Br)c1CCN2C 963270311 OSFDZRVMDRZDKL-GCJKJVERSA-N 430.342 4.142 0 1 IIAF COc1cc(N(CC2CC2)c2cccc3c(C)ccnc23)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772655852 OMRSXAMKMACUON-RTBURBONSA-N 431.492 4.398 0 1 IIAF CC(C)[C@@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356572096 OPELMUKUWKWTPN-BHLGXVLZSA-N 448.688 4.405 0 1 IIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C@@H](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@](N)(CCO)C2 2356826900 HLJNRIFUJYANGT-HPNOHPCFSA-N 443.676 4.109 0 1 IIAF CCCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2111484 SSFRFHRUAXWVEH-AREMUKBSSA-N 444.535 4.328 0 1 IIAF biogenic COc1ccccc1N1CCN(CCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 13526377 GNCURQFERCHEMV-UHFFFAOYSA-N 443.547 4.047 0 1 IIAF COc1cc2c(cc1OC)C[C@H](NCC[C@H](c1ccccc1)c1ccccc1OC)[C@@H](O)C2 27717759 IWNSUKNCXBYTFL-VJTSUQJLSA-N 447.575 4.352 0 1 IIAF C[C@H]1C(=O)N([C@@H](C(=O)NCC2CCCCC2)c2ccccc2)[C@H]1C(=O)OCc1ccccc1 28525131 TXRQESYWCLCPTM-CTUHWIOQSA-N 448.563 4.015 0 1 IIAF CCOC(=O)c1sc2nc(CCSc3nc4cc(Cl)ccc4[nH]3)[nH]c(=O)c2c1C 66262188 REUMZRJEEHPMJF-UHFFFAOYSA-N 448.957 4.334 0 1 IIAF O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCC(F)(F)F)c(-c2ccc(Cl)cc2)c1 68105792 KMOLUSUCGKIBAQ-IAGOWNOFSA-N 428.838 4.376 0 1 IIAF C[C@H]1[C@@H](Nc2ncc(C(=O)N3CCOCC3)c(-c3ccc(F)cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82136322 KAGYGFZSMVUDLW-SLWXAUBPSA-N 438.547 4.238 0 1 IIAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCOCC2)nc1-c1cccc(C)c1 82145994 LNWCJLIULKSVKX-UHFFFAOYSA-N 430.552 4.259 0 1 IIAF CCCn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccccc21 95560819 NZPQBVNKTIBCLH-GOSISDBHSA-N 449.986 4.390 0 1 IIAF CCN1C(=O)[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95565436 BQJQARRAXRGQMH-AEFFLSMTSA-N 438.877 4.455 0 1 IIAF CCCC[C@@H]1OC(=O)c2cc(NC(=O)c3ccc(OCCCO[N+](=O)[O-])cc3)ccc21 95602621 WWKDOQCFZVESOI-FQEVSTJZSA-N 428.441 4.318 0 1 IIAF O=C(CCCOc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1 96271543 RQCRMFIIAOLWJO-UHFFFAOYSA-N 441.911 4.116 0 1 IIAF O=S(=O)(c1ccc(F)cc1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(/C=C/c2ccccc2)cc1 100109220 RYKGWQYDSBDOQK-SOTXCSMQSA-N 434.536 4.125 0 1 IIAF COc1cc2c(Nc3ccc(Cl)cc3Cl)ncnc2cc1OC[C@@H]1CN(C)CCO1 114820629 SVJQCEUABCZTGM-AWEZNQCLSA-N 449.338 4.398 0 1 IIAF C=CCS[C@@H]1C[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 137009831 YKTFFTHWAYAHTE-BHIFYINESA-N 445.606 4.428 0 1 IIAF O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@H](c2ccco2)[C@H]1C(=O)c1ccco1 169689893 WDQWOQNTQWSXDL-JKSUJKDBSA-N 426.837 4.292 0 1 IIAF COc1ccc(C2=Nc3c(N)nc(N)nc3N[C@@H](c3sc(Cl)nc3Cl)C2)cc1 299871405 YLCXZESJYROCPC-SNVBAGLBSA-N 436.328 4.091 0 1 IIAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4nc(C(F)(F)F)ncc4[nH]3)cc2)c1C 586947636 WZWVTZKANJWSEO-UHFFFAOYSA-N 447.442 4.456 0 1 IIAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587182436 OQQQNCASTHDKMY-ZETCQYMHSA-N 438.166 4.440 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(C(=O)O)=COc2ccc(Br)cc21 587459240 NMGMQBNQOCEOSP-NRFANRHFSA-N 445.265 4.329 0 1 IIAF COc1cc(Br)cnc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587686832 SYQWJDWMZHPLNY-VXJOIVPMSA-N 430.115 4.378 0 1 IIAF Cc1nc(COc2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2)no1 587793737 KOWYJRNYAKKWHK-GIPWTMENSA-N 432.293 4.482 0 1 IIAF C[C@@H]1CC[C@@]2(CN1Cc1ccccc1)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21 962626753 CJFFCDHIRUEDDC-MERSGSKISA-N 429.564 4.213 0 1 IIAF O=C([C@H]1Cc2ccccc2[C@H](c2c(Cl)ncnc2NCc2ccccc2)N1)C(F)(F)F 962766406 ODYFIPCRINVPOQ-SJLPKXTDSA-N 446.860 4.477 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(N3CCCC3)nc2F)N1 963183246 OHCJJPCVQFCDFW-SUMWQHHRSA-N 443.828 4.181 0 1 IIAF COc1ccc([C@]2(CCc3ccc(F)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963491950 OJGVACVCUSTRBQ-OZXSUGGESA-N 435.495 4.324 0 1 IIAF CCc1nccc([C@@H]2c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)n1 963927770 DWGBUYXPSQHSLB-FQEVSTJZSA-N 449.946 4.271 0 1 IIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2[C@@H](OC(C)=O)C[C@H]2C(=O)OC[C@H]21 1772577401 BBZYPUPVBCHXNI-KWCUNLPVSA-N 434.573 4.293 0 1 IIAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCOc3nc4ccccc4o3)c2)c1 1772615256 ICJXFNRWHWUDQF-UHFFFAOYSA-N 429.436 4.319 0 1 IIAF C[C@@H](C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(C(=O)c2ccccc2)c1 1772648573 DVWBHLMOMYEMGE-GOSISDBHSA-N 441.483 4.323 0 1 IIAF O=c1cc(N[C@H]2C[C@@H](N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1 1857543082 BEOVKUPOSOHJTC-BGYRXZFFSA-N 426.520 4.106 0 1 IIAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)nc2ccsc12 1857565834 SLLJZTRKRSVUEA-VOGSPBGVSA-N 437.500 4.097 0 1 IIAF C[C@@H]1c2nc(NS(=O)(=O)c3ccccc3)sc2C[C@@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 2356314286 XWASZRZFTLHSOU-MJYMXZGMSA-N 446.594 4.198 0 1 IIAF O=C1Nc2ccccc2[C@](O)(C(=O)NCc2ccco2)N1c1ccc(Cl)c(Cl)c1 3665854 NQSPQKGRRNYYIK-FQEVSTJZSA-N 432.263 4.100 0 3 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCOc1ccccc1 4050994 LBNLAXQUWARKOQ-NOZRDPDXSA-N 430.504 4.372 0 1 IIAF COCCCNC(=O)C1CCN(Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1 8606965 SFIUNJOPGWJAMM-UHFFFAOYSA-N 433.596 4.363 0 1 IIAF O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1c[nH]c2ccccc12 12356422 NTTCFOLAAJRIDE-UHFFFAOYSA-N 433.581 4.110 0 1 IIAF COc1ccc(C2=C(C(=O)O)[C@@H](c3ccc4c(c3)OCO4)Oc3c(OC)cccc32)cc1 13473393 YDNXCWFWRZNZBF-HSZRJFAPSA-N 432.428 4.453 0 1 IIAF O=C(O)c1ccc2c(c1)[C@H](SCCNC(=O)c1ccccc1O)c1ccccc1CO2 13726994 RQWKDIZMDQZESJ-JOCHJYFZSA-N 435.501 4.235 0 1 IIAF CCCCc1nc([C@H](O)c2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n(CCCC)n1 36222099 NOVUMUDDZMIRDN-JOCHJYFZSA-N 431.544 4.350 0 1 IIAF C[C@H](CO)[C@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44404160 DUCRVTKCYSCQLO-FMDNLKLDSA-N 448.688 4.405 0 1 IIAF CCCN[C@@H]1NN=C(Cc2csc3nc(-c4ccc(Br)cc4)cn23)S1 45287336 BTPCCSYDBLIOMP-MRXNPFEDSA-N 436.404 4.301 0 1 IIAF c1ccc(Cn2nnnc2[C@@H](c2ccc3occc3c2)N2CCCN(C3CCC3)CC2)cc1 62225060 HUDWMNWXZIMODJ-RUZDIDTESA-N 442.567 4.117 0 1 IIAF CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1 68204195 QYRBBRRASAPCLC-LJQANCHMSA-N 434.511 4.303 0 1 IIAF COc1ccc([C@@H]2N[C@@H](c3ccc(OC)c(OC)c3)[C@@H]3CC(C)C[C@@H]2C3=O)cc1OC 195521621 HDVULXKSKURAJH-MQQADFIWSA-N 425.525 4.338 0 1 IIAF CCc1nc(-n2nc(Cc3ccccc3F)c3cc(F)ccc32)nc2c1C(C)(C)C(=O)N2 223808106 YDGCOUPUQARPIJ-UHFFFAOYSA-N 433.462 4.477 0 1 IIAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n([C@@H]3C[C@H]4CC[C@H]3C4)c2cn1 261165862 RXSMWEYGRAHVQN-IUKKYPGJSA-N 439.567 4.494 0 1 IIAF COC(=O)c1ccc2nc([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2c1OC 587189987 FQIBSRLFAMDGET-GOSISDBHSA-N 425.485 4.314 0 1 IIAF CC1=C(c2ccc3nc(-c4cc(O)cc(NC(=O)OC(C)(C)C)c4)[nH]c3c2)NNC(=O)C1 587241434 BTESPZYAGTXCCE-UHFFFAOYSA-N 435.484 4.038 0 1 IIAF C[C@@]1(c2ccc(N3CCOCC3)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557335 MUOABVFQDVAXKX-DHLKQENFSA-N 435.451 4.245 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](C(=O)O)Oc3ccc(Cl)cc32)N1 587699622 RAVZZIJXPNBPPY-YPUWOAEVSA-N 440.696 4.255 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cncc(I)c2)N1 587731134 HKAJULVFDDXZMU-VXJOIVPMSA-N 447.089 4.211 0 1 IIAF CC(C)S(=O)(=O)c1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587849995 NVAXLOPEASJQGU-BUXKBTBVSA-N 426.351 4.394 0 1 IIAF CCS(=O)(=O)c1ccc2nc(-c3ccc(-c4ccc(OC)c(OC)c4)cc3O)[nH]c2c1 587925593 BFUMXXLTNQACQE-UHFFFAOYSA-N 438.505 4.413 0 1 IIAF CCCCCS(=O)(=O)c1ccc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962728508 FBYTUDTZVCRURH-WOJBJXKFSA-N 439.499 4.386 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccccc2)(c2ccc3nc[nH]c3c2)N1 962979506 SOTILYLGGYXHMP-CVDCTZTESA-N 439.849 4.385 0 1 IIAF C[C@]1(CCCCO)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023281 SSADAVBCFOQXNI-RDPSFJRHSA-N 440.927 4.351 0 1 IIAF C[C@@H]1CCCC[C@H]1N1CCC2(CC1)c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963141949 JZUNYYISJYTPTO-KBAYOESNSA-N 449.617 4.259 0 1 IIAF Cc1ccccc1-c1cc(Nc2cc(O)cc(O)c2C(=O)N2Cc3cccnc3C2)n(C)n1 1857535133 PHLMYOKFDBUDSY-UHFFFAOYSA-N 441.491 4.101 0 1 IIAF C=C1O[C@@H]([C@H]2c3c(c(C)c4c(c3OC)OCO4)CCN2C)c2ccc(OC)c(OC)c21 2356369570 YHIGEHDHOQLBHS-TZIWHRDSSA-N 425.481 4.021 0 1 IIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C5=C[C@](O)(CO)OC5=O)CC[C@@]4(C)C3=CC[C@@H]12 2356712472 DKUCZRZGAXYSEA-CHOAEABXSA-N 442.596 4.325 0 1 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1 199360209 QAEJPCZXMNHRNT-GOSISDBHSA-N 426.321 4.229 0 3 IIAF O=C(NCc1cccc(Cl)c1)c1cnc(N2CCN(Cc3cccc(F)c3)C2=O)s1 205215899 DZTGSVKVKOEOIN-UHFFFAOYSA-N 444.919 4.308 0 3 IIAF CCOc1ccc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(CC)cc4)c32)cc1 8604264 ZCOCRSYADKVFFU-UHFFFAOYSA-N 444.535 4.404 0 1 IIAF CN1C(=O)[C@@H](NC(=O)Nc2ccc3ccccc3n2)N=C(c2ccccc2)c2ccccc21 13733038 JLPAWQQFBRNSBM-XMMPIXPASA-N 435.487 4.196 0 1 IIAF C[C@@H](CN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 22939257 RDJZKBHLFPKGGZ-NRFANRHFSA-N 428.584 4.103 0 1 IIAF FC(F)(F)Oc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 28713152 KGGQHXGBKZBFLJ-UHFFFAOYSA-N 432.406 4.094 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 28759166 TWNQTEKQRQGYTH-JPEFHTFQSA-N 445.648 4.479 0 1 IIAF CC(C)(C)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 28957597 IYQPPBLMXJPURV-OAQYLSRUSA-N 449.016 4.497 0 1 IIAF CCOC(=O)CCN1CCN(CCO[C@H](c2ccccc2)c2ccccc2Cl)CC1 29320974 AFJWSUJZMSSOSI-XMMPIXPASA-N 430.976 4.017 0 1 IIAF C[C@H](CCC[C@](C)(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 33820978 JGEBMCVWDISKRI-PLQODDGESA-N 434.661 4.447 0 1 IIAF Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCCO2)cn1 34717791 UKJMTZGBGIXWHJ-HSZRJFAPSA-N 442.899 4.496 0 1 IIAF CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl 43059701 WMINMGHXAJEWPS-UHFFFAOYSA-N 436.401 4.252 0 1 IIAF CCOC(=O)c1nn(C)c2c1CN(C(=O)c1cc(-c3ccccc3)nc3ccccc13)CC2 64448616 LBQLQLVKUSPXBQ-UHFFFAOYSA-N 440.503 4.011 0 1 IIAF CC1(C)C[C@H](NCCc2ccccc2F)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 82177814 BDIDIZMDXDOICD-KNQAVFIVSA-N 426.532 4.169 0 1 IIAF C[C@@H]1CNc2c(NCCC(C)(C)C)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212239 GDYGJGDUWZBLDV-GFCCVEGCSA-N 425.360 4.200 0 1 IIAF C[C@@H]1C[C@H]1Nc1nc2cnncc2nc1N1CCC([C@@H](F)c2ccc(F)cc2F)CC1 144542082 PKDNLNDFAUCPDP-WYAVIUHXSA-N 428.462 4.446 0 1 IIAF CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N(C)[C@H]2[C@@]31CCN(C)[C@H]4Cc2ccc(O)cc21 169371156 VAZGOUQKUKGVDX-CLCUVVPESA-N 442.603 4.297 0 1 IIAF Cc1coc2cnc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cc12 169707963 QOWIQPMLNNUKJB-UHFFFAOYSA-N 440.463 4.340 0 1 IIAF C[C@@H](CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21)N=O 169717915 PFVYTEDPYDFRGM-HTAPYJJXSA-N 440.496 4.202 0 1 IIAF CC(C)Oc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1 223681005 KDNKHJWOTGCFIX-UHFFFAOYSA-N 440.511 4.357 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cncc(Br)c2[nH]1 586935305 DLPYWINJMMYILG-AWEZNQCLSA-N 443.754 4.049 0 1 IIAF O=C(Cc1ccccc1)NCCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587228572 OJYZIFUXCSKLQN-UHFFFAOYSA-N 426.236 4.246 0 1 IIAF CCOC(=O)CC[C@@]1(c2ccccc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587411070 BLDLPHAJPPQOKS-ZHRRBRCNSA-N 445.309 4.444 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCCCC3)nc3ccc(C)cn3c1=O)CC2=O 587480824 FOZMTJIPJXZCGD-OAQYLSRUSA-N 447.535 4.358 0 1 IIAF O=C1C[C@@]2(C[C@H](C(=O)O)Oc3ccc(Br)cc32)Oc2c1ccc1c2CCCC1 587498740 PTDCCQMFAZZWBN-KNQAVFIVSA-N 443.293 4.424 0 1 IIAF CCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515303 SDHOXGOGRWSLKC-BWKNWUBXSA-N 443.540 4.232 0 1 IIAF COc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccnc1Br 587545460 MNEVCSKDYLPWQH-QAPCUYQASA-N 428.238 4.261 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCCN1CCCC1=O 587594949 NUHXFVXODWUSRB-ZEQKJWHPSA-N 445.471 4.096 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601535 SSNZWKVLDQKACM-PUAZMWONSA-N 434.444 4.067 0 1 IIAF COC(=O)c1cc(OC)cc(OC)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587810406 XCLSRADVCUCFRV-DGIBIBHMSA-N 438.293 4.016 0 1 IIAF FC(F)(F)Oc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 653745797 WIZRZBVVZFWXPC-UHFFFAOYSA-N 440.429 4.041 0 1 IIAF Nc1ncc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1Br 962954755 JVEWNITVBGIMMU-MRXNPFEDSA-N 442.279 4.186 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2c(F)cc(F)cc2Br)N1 962958861 CYTXZQWPSCDZCA-ABAIWWIYSA-N 438.602 4.347 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc2ccc(F)c(F)c2n1 963138570 HZVHALOHFDVUBD-RHSMWYFYSA-N 447.463 4.305 0 1 IIAF CC(C)N1C=C(C(=O)O)[C@@]2(c3ccccc31)c1cccc(Br)c1CCN2C 963289620 ORSKPGOSUAVVDD-QFIPXVFZSA-N 427.342 4.378 0 1 IIAF CN(C)C(=O)[C@@H]1CCCN1C(=O)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1 1772593759 CWDQWFIFIQKHQQ-IBGZPJMESA-N 440.450 4.053 0 1 IIAF COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)cc1OC 1857576327 QZXWXWIQVBPALP-UHFFFAOYSA-N 449.507 4.040 0 1 IIAF O=C(Cc1ccccc1)N1N=C(c2ccc(OC(F)(F)F)cc2)C[C@@]1(O)C(F)(F)F 1857637758 VNDCGKBPYSOWPM-QGZVFWFLSA-N 432.320 4.015 0 1 IIAF CC1(C)[C@@H](O)c2cc3c(nc2[C@]2(C)OC(=O)C[C@H]12)CC[C@@]1(C)C3=CC(=O)O[C@@H]1c1ccoc1 2356385316 XKLARMZOADMPPA-UFKDVXEVSA-N 449.503 4.160 0 1 IIAF CC[C@@H]1C(=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)[C@]5(OC(C)=O)C[C@@]4(CO5)[C@H]3CC[C@]12C 2356762704 ODKKQQNHCONUGL-FJMWWFCUSA-N 432.557 4.046 0 1 IIAF COc1ccc(-c2noc(C)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1OCc1ccccc1 776368 UXIHDBUHSCZYIT-VQTJNVASSA-N 436.508 4.271 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCCN1CCCC1=O 4214282 IPPDWXHONURRBR-ZEQRLZLVSA-N 443.588 4.228 0 1 IIAF O=C(c1ccc(C[S@@](=O)c2cccc(Cl)c2)o1)N1CCC(N2CCCCC2)CC1 20514582 FSEFNXSEKFUSCR-LJAQVGFWSA-N 434.989 4.331 0 1 IIAF COc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccc(F)cc3)CC1)OC(C)(C)C2 27894074 NSKUDJHDLLANRG-QFIPXVFZSA-N 428.548 4.448 0 1 IIAF CC[C@H](Cc1ccc(OC)c(CNC(=O)c2ccc(F)c(C(F)(F)F)c2)c1)C(=O)O 28569370 FSNBSTGIRFARMU-CYBMUJFWSA-N 427.394 4.436 0 1 IIAF CCC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)OC)s1 28827351 OOUQMNMVOKCSIZ-BQFCYCMXSA-N 441.638 4.082 0 1 IIAF COc1ccc(N2CC(c3ccc(S(C)(=O)=O)cc3)=C(c3ccc(F)cc3)C2=O)cc1 29466696 BPEWTNBEERMQHK-UHFFFAOYSA-N 437.492 4.195 0 1 IIAF O=C1OC2(CCC(C(=O)Nc3ncc(-c4cccc(OCF)c4)cn3)CC2)c2cnccc21 34048027 GNIUYOPTPJMVLD-UHFFFAOYSA-N 448.454 4.039 0 1 IIAF COc1c(O)cc2c(c1OC)-c1c(cc(O)c(OC)c1OC)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)C2 49783667 NUGNMKCLSNSPDK-JOOBJXAISA-N 446.496 4.232 0 1 IIAF biogenic Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1 72180288 MPYQQGSSQREHPC-UHFFFAOYSA-N 430.483 4.311 0 1 IIAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCc1ccccn1 82082759 SQSKFYGGSMDVEM-HSZRJFAPSA-N 443.503 4.430 0 1 IIAF COC(=O)C(C)(C)[C@H](c1ccc(Nc2cc(OC)c(OC)c(OC)c2)cc1)n1ccnc1 95562829 SFBZZBVJJZCPGW-QFIPXVFZSA-N 439.512 4.441 0 1 IIAF O=C(c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)N1CC[C@H]2CNC[C@H]21 145634940 PHQNKPQDIOBOFC-TYPHKJRUSA-N 447.560 4.436 0 1 IIAF CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)c4ccncc4)CC3)ccc12 149809647 GAUNJMVLSPGWIW-UHFFFAOYSA-N 429.549 4.105 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N3CC[C@H](N)C3)no2)cc1C#N 198845882 AHJFTYAPMAQGIJ-PGRDOPGGSA-N 429.524 4.083 0 1 IIAF CNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 204159148 FPJOZQHBXWAZTD-UHFFFAOYSA-N 435.962 4.247 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1 254134182 VNQXLMZPYKCPBB-DOTOQJQBSA-N 447.429 4.455 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NC[C@@H](O)CC 299879588 KXTMJESCNYTIEP-GDIGMMSISA-N 425.913 4.149 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)C[C@H]2CCCC[C@@H]21 587028737 ZUMBKUVXOLEMMV-SNPRPXQTSA-N 435.475 4.460 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCC[C@H]1[C@H]1COCCN1C(=O)OC(C)(C)C)CC2=O 587477247 QEBAIVYFBKXNHW-OSWQYVSFSA-N 445.556 4.485 0 1 IIAF CCOC(=O)[C@H]1CN(Cc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517697 SGFCGUQCQYQVCZ-KCWPFWIISA-N 433.548 4.355 0 1 IIAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575452 BRWKCALRYLFGRP-SIKLNZKXSA-N 434.448 4.259 0 1 IIAF O=C([C@@H]1Cc2ccccc2CN1Cc1ccccc1)n1ncc2ccc(Cl)cc2c1=O 587654087 HOMCONMYQTWVJM-QHCPKHFHSA-N 429.907 4.317 0 1 IIAF CCOc1ccc(-c2nn(C(=O)Cc3ccncc3)c(=O)c3ccccc23)cc1OCC 587670722 HLSZUXNTQGMYCQ-UHFFFAOYSA-N 429.476 4.139 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(/C=C\C(=O)O)=COc1ccc(F)cc12 587729818 HTXCQWROQWGZBS-XIDUNPCXSA-N 448.263 4.422 0 1 IIAF CCC[C@]1(/C(=C\N(C)C)C(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587754125 JDEYQMQSOPVVKC-YONRERHISA-N 427.358 4.126 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCN2C(=O)c3ccccc3C2=O)N1 587758828 DQNSGWPUAJIQNN-QKVFXAPYSA-N 431.305 4.024 0 1 IIAF COC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587801032 CIFFVGKBFOUCMS-MQJDWESPSA-N 447.304 4.029 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@H](Cc1cc[n+](Cc3ccccc3C)cc1C(C)=O)C2 1772570712 DAIAFJXGDWYUNT-JOCHJYFZSA-N 430.524 4.148 0 1 IIAF COc1ccc(N(Cc2ccc(F)cc2)C(=O)NCCCn2cncc2C)cc1OC 1857549365 RYEDNHUCXIHONQ-UHFFFAOYSA-N 426.492 4.154 0 1 IIAF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC2(C[C@@H]1C[C@H]3O)OCCO2 2356832876 JWXLODGLIDCCPA-CHWALHOCSA-N 448.600 4.039 0 1 IIAF CCc1c(O)n(C2CCCCC2)c(SCC(=O)Nc2nc3ccccc3s2)nc1=O 100492761 UFZKDTMHDQIHDY-UHFFFAOYSA-N 444.582 4.357 0 3 IIAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 768651 SEFJIZVPJGMXIP-BESBDSHLSA-N 442.943 4.250 0 1 IIAF CCCCOc1cccc([C@@H]2[C@@H](C(=O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1 2160655 AIKSWGQKTPMFJP-FCHUYYIVSA-N 448.544 4.474 0 1 IIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccnc2)[C@H]1c1c[nH]c2ccccc12 9560830 UCTGPHMJWBLIJD-BJKOFHAPSA-N 440.503 4.129 0 1 IIAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@@H]4[C@H](C2)N(C)CC[C@]341 26001518 NBXXGHGXGUQPJP-LVIZXVFOSA-N 431.576 4.382 0 1 IIAF CCCCc1ncc(CN[C@H](C(=O)O)[C@H](C)c2ccccc2)n1Cc1ccc(C(=O)O)cc1 26466668 SLWXEESQCGWLNC-KOSHJBKYSA-N 449.551 4.319 0 1 IIAF Cc1cccc2nc(-c3ccc(-c4ccc(CN5CCN(CCO)CC5)cc4)s3)[nH]c12 45167907 QRCZWRSHVKQRDG-UHFFFAOYSA-N 432.593 4.377 0 1 IIAF CCCC(=O)OCC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 72172326 SGBDWEQJXGXPOY-HSZRJFAPSA-N 448.519 4.255 0 1 IIAF Cc1cc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)on1 72184937 FPBNSQACIXISSP-OAQYLSRUSA-N 444.457 4.381 0 1 IIAF CCOC(=O)C1CCN(c2nc(NCCC(C)(C)C)c3cc(OC)c(OC)cc3n2)CC1 82129623 YISHMFUTAQTSEL-UHFFFAOYSA-N 444.576 4.275 0 1 IIAF CN(CCCc1ccc2c(c1)[C@H](Cc1ccc(F)cc1)[C@H](N)CC2)S(=O)(=O)CC1CC1 88260973 CZZNQFJVVGAYKS-LOSJGSFVSA-N 444.616 4.030 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cccnc5)C[C@H]34)cc2)c1 95873905 CGMZDTLHIXRJMO-JCYYIGJDSA-N 427.592 4.482 0 1 IIAF CC1(C)Cc2cc(Cl)ccc2C(N[C@H](Cc2cscc2-c2cn[nH]c2)C(=O)O)=N1 96908797 ASNJXTHXWLJRAC-GOSISDBHSA-N 428.945 4.158 0 1 IIAF O=S(=O)(c1ccccc1F)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 100113806 MWWKTKOMSBZCHE-PHMYCYLOSA-N 434.536 4.125 0 1 IIAF OC1CCN(Cc2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117683800 HZNBZEKLTOCERM-UHFFFAOYSA-N 443.555 4.190 0 1 IIAF COc1ccc(CN2CCN([C@H](c3cccc(OC)c3)[C@@H](O)c3ccccc3)CC2)cc1 169327153 JUMRENKNQJNWDI-SXOMAYOGSA-N 432.564 4.296 0 1 IIAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(F)(F)F)c2)n(-c2ccccc2F)n1 169707164 IXVYBTWKCWSBLZ-DOMZBBRYSA-N 446.404 4.018 0 1 IIAF CCN(C)C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709679 YSCVWPQHRHRSQU-JXFKEZNVSA-N 448.514 4.106 0 1 IIAF Cc1ccc2c(c1)CN(C[C@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2 220905058 TWBYJRZUXJTNPD-DEOSSOPVSA-N 427.548 4.347 0 1 IIAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cscn3)n1C2 226110474 MUGFFAOGIBZAEJ-TVQRCGJNSA-N 439.850 4.433 0 1 IIAF CCCCCCC(=O)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 299810042 FCHDEYAUSQPNNT-OUYQGXKMSA-N 437.580 4.176 0 1 IIAF CC(=O)c1c[nH]c2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1=NC1CCN(C)CC1 473213528 ZBBINLIWTPLWRM-UHFFFAOYSA-N 445.350 4.440 0 1 IIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3c(Br)ccnc3[nH]2)c1 587154920 VGLSMMDFFBZENW-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF CN1CCN(c2ccc3nc(-c4cc(F)ccc4-n4cnc5ccccc54)[nH]c3c2)CC1 587159907 YEFAQNJXAJVOPM-UHFFFAOYSA-N 426.499 4.460 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2c1 587776795 DNNGHMPVRCYBKZ-BIBXISHDSA-N 431.305 4.452 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)([C@@H]2C(=O)[C@@]3(C)CC[C@H]2C3(C)C)N1 587826545 HXDUYUZTEFJBQQ-MAYFNCGCSA-N 438.337 4.044 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ncc(Br)nc1Cl 587866859 LEMZISFMBDZRPZ-UHFFFAOYSA-N 434.603 4.168 0 1 IIAF COc1nc(C)c(Nc2nc(Cl)cn([C@H](COc3cccnc3)C3CC3)c2=O)cc1C 653852836 RWVKMHHBVLHESP-GOSISDBHSA-N 441.919 4.086 0 1 IIAF COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1 653853300 NULPHCWCUXSUMK-UHFFFAOYSA-N 426.492 4.400 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(c1nnn(Cc3ccc(Cl)cc3)c1C)N(C)[C@H](C)C2 962629678 PPWSKTVULOHKFA-OYLFLEFRSA-N 440.975 4.445 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](c2cccc(F)c2)(c2ccccc2CN2CCCC2)N1 962897974 DREZCKSBTTWKCP-RPLLCQBOSA-N 448.513 4.451 0 1 IIAF COC(=O)[C@@H]1CC[C@@H](C)[C@]12c1c(C)cccc1C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C 963916151 RVAHJEGTWDHKKB-XWFIKDQWSA-N 431.529 4.046 0 1 IIAF COCCOc1cc(CC2CCN(CCc3ccc4c(c3)C(=O)CCO4)CC2)ccc1F 1857756577 RQRRJBYHFUSILW-UHFFFAOYSA-N 441.543 4.313 0 1 IIAF COc1ccc(CNC(=O)CC[C@]23CC[C@](C)(O)C[C@H]2C(C)(C)C[C@H]3NC(C)C)cc1 2356849607 PXFREMDLZGMNSU-DDOAZUFRSA-N 430.633 4.426 0 1 IIAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCCN1CCCC1 4206039 OTCNKTAAXHEYQK-JTHBVZDNSA-N 441.959 4.043 0 1 IIAF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccccc2)CC1 13529339 YTIVERZTNMKBOY-RUZDIDTESA-N 444.575 4.064 0 1 IIAF O=C1OC2(CCC(CNc3ccc(-c4ncccc4F)cn3)CC2)CN1c1cccnn1 64549317 ZFALETKFPHQPEV-UHFFFAOYSA-N 434.475 4.070 0 1 IIAF CCCS(=O)(=O)Cc1cc(F)cc(-c2nc(C3CC3)[nH]c2-c2ccnc(N)n2)c1Cl 96174583 BJEPLYQQDGSBQA-UHFFFAOYSA-N 449.939 4.111 0 1 IIAF CN(C(=O)Cn1c(=O)oc2ccc(-c3cccnc3)cc21)c1ccc(C(F)(F)F)cc1 96286108 INPPXFAIFVJMMD-UHFFFAOYSA-N 427.382 4.338 0 1 IIAF CC(=O)Nc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)ccc1Oc1ccccc1 100619188 NSVVTUMLNKJUOJ-QFMRLBMFSA-N 443.507 4.358 0 1 IIAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)c1cccc(Cl)c1 148528537 BFEVOYLOFOVQGZ-GOSISDBHSA-N 428.941 4.275 0 1 IIAF CN(c1ncc2ccc(F)cc2n1)[C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1 203539107 FVGJPKUDBQAEPW-MRXNPFEDSA-N 438.890 4.455 0 1 IIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc3c(cc2[nH]1)OCO3 587141349 PYNWXUMNWJEKHZ-MRXNPFEDSA-N 439.896 4.150 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc(Br)c(NC(=O)C(C)(C)C)c1)O2 587373802 SWZMTJCDBIAPSY-MRXNPFEDSA-N 432.318 4.426 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(O)c(Br)c1)[C@@H](C2)C3=O 587413032 LXJHIQQSOAIYKS-BTDLBPIBSA-N 440.087 4.415 0 1 IIAF Cc1cccc(C(=O)[C@@]2(c3ccc4ncnn4c3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587524953 LFNWQYWADYSIQY-SANMLTNESA-N 438.487 4.055 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3cc(C)n(CC)n3)c(=O)c3ccccc23)cc1OCC 587670866 URWVPCJZANOVLJ-UHFFFAOYSA-N 446.507 4.074 0 1 IIAF COc1ccc([C@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F 587723983 CXCBWKQGBUSTAH-YBTHPKLGSA-N 440.284 4.379 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCC(=O)N2CCCC2)N1 587765551 JXDZOEADWRKFGQ-RCDICMHDSA-N 447.348 4.213 0 1 IIAF COC(=O)COc1c(C)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C 587789401 BSBVPMQXKROEJA-ZUOKHONESA-N 436.321 4.380 0 1 IIAF CC(C)(C)c1nc2cncc([C@H]3N[C@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)c2o1 962702719 SOZHEDFEMSGKCU-HOCLYGCPSA-N 437.393 4.367 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21c2ccccc2COc2ccc(CC(=O)O)cc21 963603968 CUIAKOXWJZDZBA-JWIGPWBQSA-N 445.515 4.049 0 1 IIAF O=C(Cc1ccc2c(c1)OCO2)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1 1911575855 JQMSZPCTVKXWBJ-UHFFFAOYSA-N 437.805 4.132 0 1 IIAF C[C@@H]1[C@]2(CC[C@@H](C)CO2)O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@]12O 2356321891 DAKLXEPWJRHWAC-SSEKHSNZSA-N 442.596 4.216 0 1 IIAF Cc1cccc(N2CCC(NCc3c(C(=O)N4CCCCC4)nc4c(C)cccn34)CC2)c1 13595093 IHWUOAWVSVUOQT-UHFFFAOYSA-N 445.611 4.336 0 3 IIAF COc1cc(Cn2c3ccc(NC(=O)CCc4ccccc4)cc3c(=O)n2C)ccc1F 61929907 PUHAUAIIALLHDW-UHFFFAOYSA-N 433.483 4.107 0 3 IIAF O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 1112878 ZEMCMVIOUQAELG-FUOYASODSA-N 437.293 4.013 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4207981 XXPXIEDENCNZGI-HYUFRBFKSA-N 444.959 4.354 0 1 IIAF O=C(OCCCc1ccccc1)[C@@H]1CCCN1C(=S)NC12CC3CC(CC(C3)C1)C2 13441756 FDSYYPJIKPJSRL-UQQXROCHSA-N 426.626 4.470 0 1 IIAF CCCCc1ncc(C(=O)O)c(N(C)Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n1 13832791 ONSYFNULOXNZMG-UHFFFAOYSA-N 443.511 4.001 0 1 IIAF CC(C)(C)c1ccc([C@H]2CCO[P@](=O)(COCCn3cnc4c(N)ncnc43)O2)cc1 28974286 QOKTYMJRBYTWTA-AUMHUTNHSA-N 445.460 4.051 0 1 IIAF COc1ccc([C@@H](C)NC(=O)C2(c3ccc(NS(C)(=O)=O)cc3)CCCCC2)cc1 65029511 HYFRNEBLPSYWGG-QGZVFWFLSA-N 430.570 4.146 0 1 IIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccccc2Cl)cc1 72176996 JHTIJMPFOQXOMD-SFHVURJKSA-N 444.944 4.340 0 1 IIAF CC[C@@H](C)c1nc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]c1=O 82232179 AAPPKESITOTWTB-CQSZACIVSA-N 431.462 4.177 0 1 IIAF O=[N+]([O-])/C(CSCc1ccc(Cl)cc1)=C1\NCCN1Cc1ccc(Cl)nc1 103295251 ISZJKQYHRQOKFK-FBMGVBCBSA-N 425.341 4.173 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(Cl)cc1 146074598 UKNJKXYEHIPFDN-HNAYVOBHSA-N 429.948 4.177 0 1 IIAF COc1ccc(-n2c(O)cc(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)c2O)cc1 169687993 RGLOTWUCMQORSO-UHFFFAOYSA-N 448.441 4.404 0 1 IIAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696254 SOSVPCYKPHAMSP-XZOQPEGZSA-N 446.503 4.295 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CC1(F)F 169697201 GACXEIRXCURUID-HQRMLTQVSA-N 434.527 4.315 0 1 IIAF Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1c(Cl)cccc1Cl 198923311 BCCWMGIZQOORKQ-UHFFFAOYSA-N 442.349 4.380 0 1 IIAF O=S(=O)(c1cccc2ccccc12)n1ccc2ccc([C@]3(O)CCN4CCC[C@H]4C3)cc21 253636226 WHASPDDANATWBF-NVQXNPDNSA-N 446.572 4.477 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cccc(S(C)(=O)=O)c5)[nH]c4c3)o2)cc1 586925621 HYIRRZLGZRCVNZ-UHFFFAOYSA-N 446.488 4.359 0 1 IIAF COc1cc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2cc1C 586939182 YOVFNUIXLDTDKK-MRXNPFEDSA-N 433.599 4.269 0 1 IIAF COC(=O)c1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1OC 586999052 TUZWWUWBCHJDGV-ZZXKWVIFSA-N 431.242 4.020 0 1 IIAF COc1cc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2cc1F 587007030 UVMCESOPYAXIMD-UHFFFAOYSA-N 428.261 4.350 0 1 IIAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587201977 FAIMMLJQEMAKLF-HNNXBMFYSA-N 425.338 4.163 0 1 IIAF NC(=O)c1cc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c[nH]1 587343072 ABUMILWYGUGQGT-BVAGGSTKSA-N 442.446 4.261 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](c2cc3ccccc3s2)(C(O)O)[C@@H]1c1ccc(F)cc1 587375082 QOIBMOBPZPONMB-ZJSXRUAMSA-N 436.460 4.311 0 1 IIAF O=C1C[C@](CO)(c2ccc(I)cc2)Oc2c1ccc1c2CCCC1 587509580 ZRHPOKCIKMALJW-FQEVSTJZSA-N 434.273 4.023 0 1 IIAF CCOC(=O)C1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2O1 587611542 SRSQUAGOYWBXOT-BWKNWUBXSA-N 430.412 4.089 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(C(F)(F)F)cccc12 587710831 FQCIHGLGGWEVAK-QPFGOUBPSA-N 429.211 4.337 0 1 IIAF CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C(=O)O)=NN1c1ccccc1 587771438 STBWVJODOIFUFP-GTJPDFRWSA-N 444.304 4.182 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3cccc(OCC(F)(F)F)c3)N12 962676980 YRJZYYPFOCAUAS-DENIHFKCSA-N 430.426 4.364 0 1 IIAF C[C@@H]1CC[C@@H]2[C@H](N1)C(=O)[C@@H]1C[C@H]([C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C)CC[C@@H]1[C@H]2C 2356576049 LWVWWNWPPUUWRF-OIWZCHATSA-N 431.661 4.179 0 1 IIAF COc1cc2nc3n(c(=O)c2cc1OC)-c1cc2ccccc2cc1C(=O)N[C@H]3CC(C)C 61921306 QZEKZLGJLOTBFK-FQEVSTJZSA-N 443.503 4.387 0 3 IIAF CC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1 61944552 UHMDMXNBUGGPTH-UHFFFAOYSA-N 431.927 4.385 0 3 IIAF O=C(NC1CCCCC1)[C@H](c1ccncc1)n1c(=O)c(-c2ccccc2)nc2ccccc21 95598832 HMUGSGVASGIYQF-VWLOTQADSA-N 438.531 4.497 0 3 IIAF CN(Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13557075 ZHPQQZJJWUOHFA-JOCHJYFZSA-N 446.574 4.226 0 1 IIAF COc1ccc2cc(O[C@@H]3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)ccc2c1 14956485 MQPLDEMSGYODSF-HXUWFJFHSA-N 431.492 4.467 0 1 IIAF CCCC[C@@H](Oc1ccccc1)[C@@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 26989804 FKWUTGMTXJQTHC-FSLCPSDZSA-N 444.568 4.309 0 1 IIAF O=c1cc(Cc2cccc3ccccc23)c(-c2ccccc2)c2n1[C@H](c1nnn[nH]1)CS2 29046810 JRRXVBLCCCUVHO-NRFANRHFSA-N 437.528 4.468 0 1 IIAF CC(C)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12 29569159 BZDXMLXOSGUXDE-DEOSSOPVSA-N 446.551 4.301 0 1 IIAF Cc1ccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)c(C)c1 40847383 JPSOVFRQOSANGX-UHFFFAOYSA-N 440.331 4.452 0 1 IIAF CC[C@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)c1ccccc1 40891637 ARELVAWNSSZOMT-OSWPDLEJSA-N 432.875 4.278 0 1 IIAF NC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084627 FEHWUOXITLIPKT-OAQYLSRUSA-N 431.517 4.012 0 1 IIAF C[C@H]1c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)CN 84687939 ATIDIHSQWJUBFD-LBPRGKRZSA-N 431.874 4.087 0 1 IIAF CC(C)(C)Nc1c(Nc2cccc(/C(=C\CCCC(=O)O)c3cccnc3)c2)c(=O)c1=O 101114030 VICNFVKMEAIXSQ-YBFXNURJSA-N 433.508 4.318 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)N[C@H](C)CN(C)C 299887261 YNNXQWCFMNKLLE-DETVKUJNSA-N 445.563 4.397 0 1 IIAF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cccc(C(N)=O)c4[nH]3)c(=O)oc2c1C 586917005 BLSGDOJPGZBMEE-UHFFFAOYSA-N 431.492 4.321 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2ccc3nc(C)ccc3c2[nH]1 587178837 MTUOZRPTEBMHGI-UHFFFAOYSA-N 430.249 4.282 0 1 IIAF Cc1cc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2cc1Br 587203481 QOELXHHBWDICOT-MRXNPFEDSA-N 432.274 4.076 0 1 IIAF O=C(N[C@@H](c1ccccc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccccc1 587222436 ZMEZHDWJULGMDC-ZDUSSCGKSA-N 431.805 4.496 0 1 IIAF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1 587241298 SPKXZOGTDHHOCR-UHFFFAOYSA-N 435.553 4.423 0 1 IIAF COc1cc2c3c(c1)O[C@@](CCC(=O)CCC(=O)O)(c1ccc(Cl)cc1)[C@@H](C2)C3=O 587424461 ZQHUOBNIXMWDBR-MBSDFSHPSA-N 428.868 4.206 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(Cc3ccccc3)C[C@H]1C(=O)OCC)CC2=O 587475472 MFFJLXKDBQBZHG-LVXARBLLSA-N 437.536 4.134 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OCn1ccc(C(=O)OC)n1)CC2=O 587475750 OWCVDNIHVCWZKY-JOCHJYFZSA-N 436.464 4.071 0 1 IIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nc1Br 587544856 LARSKXKUCJLRLK-VQIMIIECSA-N 428.238 4.261 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3ccc(C)nc3)c(=O)c3ccccc23)cc1OCC 587670282 UFWHIPNBULKBSF-UHFFFAOYSA-N 429.476 4.253 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(Br)ccc12 587678008 BHRYIPSBUJUADU-CQLKUDPESA-N 440.110 4.081 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 587842858 GSETZCJWINCXPE-MGNBDDOMSA-N 444.753 4.197 0 1 IIAF Cn1cccc1CN1CCc2sccc2[C@@]12C(=O)Nc1c(Br)ccc(F)c12 962379707 VOHFUZUCDUUGFJ-HXUWFJFHSA-N 446.345 4.242 0 1 IIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@]12N[C@@H](CC)Cc1c2[nH]c2ccccc12 962958032 ZXWKYQPMMRUXTI-XAXKJMDRSA-N 431.580 4.373 0 1 IIAF CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(N)=O)CCC3 1857756840 LPRPBURDSGRQIQ-CQSZACIVSA-N 448.947 4.181 0 1 IIAF O=C(NCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccc2ccccc2n1 1857768429 HEUZBMWRUTZTSO-UHFFFAOYSA-N 443.378 4.484 0 1 IIAF CC1=C[C@H](CNC(=O)c2cccnc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356322267 MKUCGXNWLDSSKY-BHDDXSALSA-N 431.540 4.354 0 1 IIAF CC1=C2C(=NC(=O)N(c3ccccc3)[C@]23C(=O)N(C)c2ccccc23)N(c2ccccc2)N1 104012604 ONPTWRJOTFYBDV-SANMLTNESA-N 435.487 4.196 0 3 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4045333 VTETWVXWTRGBRL-GGAORHGYSA-N 435.549 4.101 0 1 IIAF COc1cccc2c1N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2 13643299 XLHPOAMYVQMRPZ-VWLOTQADSA-N 443.591 4.495 0 1 IIAF Cc1cccc(NC(=O)Nc2ccc(-c3c(CCC(N)=O)sc4ncnc(N)c34)cc2)c1 13673648 AOQSEIRRISHVNQ-UHFFFAOYSA-N 446.536 4.311 0 1 IIAF COc1cc2ncnc(N3CC[C@@H](Oc4ccc(OC(F)(F)F)cc4)C3)c2cc1OC 14956432 CNUBPTZHDNDDAD-OAHLLOKOSA-N 435.402 4.203 0 1 IIAF CC[C@H](Oc1cc(C)ccc1Cl)[C@H](O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1 28352288 QQKDFOMOMVSUHG-YADHBBJMSA-N 443.975 4.147 0 1 IIAF Cc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c(n1)N(c1ccc(Cl)cc1Cl)CC2 40391415 MTYWIVRPYVRRLR-UHFFFAOYSA-N 427.295 4.056 0 1 IIAF O=C1CCCN1CCCn1c(-c2ccccc2)nc2c(NCc3cccc(F)c3)ncnc21 82181428 DSYGHZXETGPESW-UHFFFAOYSA-N 444.514 4.257 0 1 IIAF O=C(C1CCCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1ccc(Cl)cc1 95667271 CWVGTPWIGWENKJ-BJKOFHAPSA-N 438.999 4.462 0 1 IIAF O=C(C[C@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95675173 HQJSXCNUPDQHFZ-DSNGMDLFSA-N 444.531 4.021 0 1 IIAF O=C(c1ccc(Cl)cc1)N1CCC(n2cc(CN3CCc4sccc4C3)nn2)CC1 96924148 OEEHEDNZXAWOIT-UHFFFAOYSA-N 441.988 4.029 0 1 IIAF COc1nc(N2CCN(C)CC2)ccc1Sc1cccc(NC(=O)c2ccccc2)c1 103254936 BNJCDLKLBZFVIX-UHFFFAOYSA-N 434.565 4.246 0 1 IIAF CN1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)cc5)cc4c3c2)CC1 113202759 DZUSPKFBRQRYNR-UHFFFAOYSA-N 446.938 4.128 0 1 IIAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(CN(CC)CC)no1 118713686 QRPLNUXOIGDDAZ-UHFFFAOYSA-N 442.516 4.123 0 1 IIAF CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(CN)cc2n1 142114287 PDPLIFVSIPKMPU-UHFFFAOYSA-N 444.514 4.158 0 1 IIAF C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1 148705813 QRKYIHYCKVTSFR-INIZCTEOSA-N 436.199 4.376 0 1 IIAF OCCN1CCN(CC/C=C2\c3ccccc3S[C@@H]3C=CC(C(F)(F)F)=C[C@@H]23)CC1 201075193 DTTVNHWDONBIKE-KKCMKHNCSA-N 436.543 4.219 0 1 IIAF world NC(=O)[C@@H]1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 220267870 KPWJHBYCFOHEMY-QGZVFWFLSA-N 443.482 4.407 0 1 IIAF COC(=O)c1ccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2n1 587021086 JBHVZSKVHKSBKM-UHFFFAOYSA-N 428.477 4.674 0 1 IIAF O=C(c1nc2ncc(I)cc2[nH]1)c1c(Cl)ccc(F)c1Cl 587132753 GVHNDQAZAKXZHR-UHFFFAOYSA-N 436.011 4.239 0 1 IIAF O=C1C[C@]2(C[C@H](Cc3ccccc3)N1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350134 WUEUIYCTOFYJPF-YLORPAJWSA-N 431.463 4.150 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc3c(c1)CCN(C(=O)C(F)(F)F)C3)CC2=O 587462714 ROXRVKKUJBBRDT-FQEVSTJZSA-N 433.426 4.498 0 1 IIAF O=C(O)COc1ccc(Br)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587495219 BRCYSNUFFVNKPE-LJQANCHMSA-N 431.282 4.498 0 1 IIAF Oc1nc(O)c2cc3c(nc2n1)-c1sc(-c2ccc(Br)cc2)nc1CC3 587564459 SRIDOCUBOIQFQW-UHFFFAOYSA-N 427.283 4.088 0 1 IIAF Cc1nn(C)c(Oc2cccnc2)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582359 OTHIJSGHJNOPOU-REWPJTCUSA-N 429.432 4.324 0 1 IIAF O=C1C[C@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CN1c1ccccc1 587656714 LCABAYZBBXEYPX-INIZCTEOSA-N 445.425 4.035 0 1 IIAF C[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587750446 UHYOYQNASFPDMP-PEBVRCNWSA-N 443.357 4.426 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(C)(C)N2C(=O)c3ccccc3C2=O)N1 587760538 KWMZRYRCTLFMDV-ZMZPIMSZSA-N 431.305 4.238 0 1 IIAF COc1ccc([C@]2(Cc3ccncn3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587779335 QYYPYDHPVLOUDP-PEBXRYMYSA-N 442.332 4.407 0 1 IIAF COc1ccc([C@@]2(Cc3ccncn3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587780016 XKVHBOBRCDVHRE-JLCFBVMHSA-N 442.332 4.407 0 1 IIAF CCOC(=O)COc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587790000 DPKGKHFPTNYAFH-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(NC(=O)C(C)C)cc1 587867915 QRJDLGBQYJYBGU-UHFFFAOYSA-N 432.402 4.256 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc2ccc(F)c(F)c2n1 963138577 HZVHALOHFDVUBD-WMLDXEAASA-N 447.463 4.305 0 1 IIAF FC(F)(F)c1cccc(-c2nc3cc(Nc4ccc(N5CCNCC5)cn4)ncc3[nH]2)c1 1857646530 VSUZITWLSHIDGL-UHFFFAOYSA-N 439.445 4.192 0 1 IIAF CC(=O)OC[C@]1(CCO)CC[C@]2(O1)[C@H](C)CC[C@@H]1[C@]3(C)COC(C)(C)O[C@H]3CC[C@]12C 2356476837 KUPFTTSUAQJQCT-WFFXKVJZSA-N 438.605 4.224 0 1 IIAF CC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C 2356502155 ZCYDQSUQFINRLP-VXKWHMMOSA-N 428.481 4.472 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216376 AWCBUNNTSMNMMP-DQLDELGASA-N 437.943 4.230 0 1 IIAF C[C@]1(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)C=Cc2ccccc21 26296811 BTVYHNUNRZRDGJ-BVAGGSTKSA-N 425.463 4.042 0 1 IIAF CC(C)[C@H](NC(=O)[C@@H]1[C@H](c2ccccc2)N1Cc1ccccc1)C(=O)OCc1ccccc1 28530229 RPOWSWXHRMOKOW-UENRUGSUSA-N 442.559 4.496 0 1 IIAF Oc1ccc(-c2nnc(CCCCc3nnc(-c4ccc(O)cc4O)s3)s2)c(O)c1 28712201 ASYYUNVQRSOJEZ-UHFFFAOYSA-N 442.522 4.111 0 1 IIAF O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCCC1 29042681 LLDHJKGIKOSILY-UHFFFAOYSA-N 437.550 4.281 0 1 IIAF O=C(Cc1ccccc1)NCc1ccc(-c2nc(C(=O)N3CCC(F)(F)CC3)co2)cc1 40566811 WCEGSCOJJYMEDV-UHFFFAOYSA-N 439.462 4.072 0 1 IIAF O=C1NCCCC[C@H]1N(Cc1cc2ccccc2s1)S(=O)(=O)c1ccc(Cl)cc1 71333084 YWHUKQJPIKIWOC-LJQANCHMSA-N 448.997 4.414 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCCSC 82220555 CNMNZKXBEZEBSR-GOLFWUOJSA-N 446.657 4.306 0 1 IIAF O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccsc2)c1 115033222 HODUBPNVRRYIJX-UHFFFAOYSA-N 444.896 4.361 0 1 IIAF CNC(=O)c1cccc(Nc2cccc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1 118583431 QHZWAUXCAAZXOI-UHFFFAOYSA-N 426.879 4.245 0 1 IIAF CC(C)Oc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 167000406 MFPPCBZFUKRQFC-DLBZAZTESA-N 427.394 4.346 0 1 IIAF COc1ncccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2nc(C)no2)cc1 169696926 DLGLUTUWPMORCF-LJQANCHMSA-N 444.495 4.219 0 1 IIAF CCCOC(=O)[C@@H]1[C@@H](C(=O)OCC[Si](C)(C)C)[C@H]2CC(=O)[C@H]1c1cc(OCC)ccc12 197962776 TXCRINULVTWJNQ-FKVLARQCSA-N 446.616 4.306 0 1 IIAF Cc1ccccc1Nc1ccc(=O)n(Cc2cccc(NC(=O)OCCCCN(C)C)c2)n1 206930727 XETMKXVHOVFJKY-UHFFFAOYSA-N 449.555 4.234 0 1 IIAF COc1ccc(Nc2ncc(C(F)(F)F)c(CCc3ccccc3[C@@H](C)C(N)=O)n2)cn1 211046088 MXIBXHRQUQYGTB-CYBMUJFWSA-N 445.445 4.017 0 1 IIAF COc1ccc(OC)c([C@@H]2N[C@@H](c3cc(OC)ccc3OC)[C@H]3CC(C)C[C@H]2C3=O)c1 254153425 ZUGNOPUJWKBNCS-CHOVIJNXSA-N 425.525 4.338 0 1 IIAF Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5F)CC4)cc3)c12 299863793 LMSFGDWCLURJLW-UHFFFAOYSA-N 447.445 4.448 0 1 IIAF COc1ccc2cc([C@H](C)c3nc4s/c(=C\c5sccc5C)c(=O)n4n3)ccc2c1 299867311 QDGLVKCJNVHFCT-GQFJFNLSSA-N 433.558 4.382 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1 299877778 HWIYTDMGUKFMEW-LGXGXRMGSA-N 443.565 4.436 0 1 IIAF C[C@H](NC(=O)OC(C)(C)C)c1nc(-c2nc(-c3nc(C(N)=O)cs3)cs2)cs1 473152913 XEYNUQAHIROQLL-QMMMGPOBSA-N 437.572 4.075 0 1 IIAF O=S(=O)(Nc1cc(-c2nc3ccc(CO)cc3[nH]2)ccc1Cl)c1ccc(F)cc1 587172047 XHXQGOMCXQQKSU-UHFFFAOYSA-N 431.876 4.316 0 1 IIAF Cc1ccc2c(c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(C(=O)O)=CO2 587355737 GPDCJEVFYCVQGH-RCZVLFRGSA-N 432.403 4.455 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)cc(Br)c1N)[C@@H](C2)C3=O 587414710 WTLJIEPHWMHNRW-GTNSWQLSSA-N 439.103 4.291 0 1 IIAF COc1cc2c3c(c1)O[C@](COc1ccc(C=O)cc1OC)(c1ccccc1)[C@@H](C2)C3=O 587440114 OFPOAXQSSQSNPE-RXFWQSSRSA-N 430.456 4.238 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1c(N)sc4c1CCOC4)[C@@H](C2)C3=O 587451244 JILGLXDJAUCMJW-BVZFJXPGSA-N 433.529 4.411 0 1 IIAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N1CCCC1 587514293 NCGPVCHZKGKUIQ-HSZRJFAPSA-N 435.520 4.282 0 1 IIAF CCOC(=O)CCC[C@]1(c2ccccn2)N[C@H](C)Cc2cc(Br)c(F)cc21 587769936 HCKUSIJMFSQOLV-SZNDQCEHSA-N 435.337 4.494 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587840096 JJUOGSUIJVTOON-RZNOAFHXSA-N 446.382 4.032 0 1 IIAF CCOC(=O)c1cc(OCC)n(-c2cc3cnccc3c(Br)n2)c1OCC 587940863 NLQOZOHODMEPCL-UHFFFAOYSA-N 434.290 4.157 0 1 IIAF COC(=O)[C@H]1CCc2c(sc3c2c(-c2ccccc2)nc(=O)n3Cc2c(C)noc2C)C1 1857553718 IHNNISAMSFWUOH-INIZCTEOSA-N 449.532 4.056 0 1 IIAF N[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](COCc2ccccc2)C3)C1 1911581670 UESBQQDTMRKMNH-VEXUSMLFSA-N 445.496 4.083 0 1 IIAF CC(O)=CCC(=O)O[C@@H]1C[C@@H](OC(=O)CC=C(C)O)[C@@]2(C)[C@H]3C(=O)C[C@H](C)[C@H]2[C@H]3C1(C)C 2356624855 QWCFOIMUSPVFCU-ROVNUYMXSA-N 448.556 4.421 0 1 IIAF CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)Cc3ccccc3)cc2)cc1 2656328 YQPCMSBXQXXFQW-UHFFFAOYSA-N 432.476 4.062 0 3 IIAF aggregator COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4207570 RQELASAZYYWYSX-MJGOQNOKSA-N 425.287 4.377 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCN(CC)CC 4310603 BOQYWHCASMPPRA-PKTZIBPZSA-N 433.593 4.176 0 1 IIAF O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1 13587610 PYDCBYWMWBYISI-UHFFFAOYSA-N 430.775 4.315 0 1 IIAF CC(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O 13738177 WXUKUCNRQVMHNX-UHFFFAOYSA-N 428.293 4.076 0 1 IIAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3c(C(C)C)nn(C)c3N(C)C(=O)C2)cc1 13743178 BPNPMMVCCDWIJE-UHFFFAOYSA-N 427.512 4.073 0 1 IIAF NC(=O)Nc1ccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1 13761276 GNYILBXSHNUBSS-AATRIKPKSA-N 433.251 4.315 0 1 IIAF CC(C)[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15956993 SAPKTWDTUGCFBN-NLFFAJNJSA-N 448.498 4.006 0 1 IIAF biogenic CNCc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)c(C)c1 29130279 YIRWGCANORBOOM-UHFFFAOYSA-N 427.614 4.395 0 1 IIAF Cc1nnc(N2CC3(CCC(CNc4cnn(-c5ccccc5F)c4)CC3)OC2=O)s1 64540493 BQFHVNLYBYLXMO-UHFFFAOYSA-N 442.520 4.169 0 1 IIAF CCCCc1nc(Cl)c([C@@H]2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)n1C 72113663 ABODDJXRJVSGMA-INIZCTEOSA-N 448.951 4.140 0 1 IIAF C[C@@H]1CC[C@@H](N2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1 73219256 MYPHZBOANNRFAS-AGTLBBOYSA-N 432.543 4.051 0 1 IIAF O=C(C1CCCCC1)N1[C@H](CO)[C@@H](c2ccccc2)C12CN(Cc1cccc(Cl)c1)C2 95794853 ZJRQKFBPAQNBLS-DNQXCXABSA-N 438.999 4.462 0 1 IIAF COc1ccccc1OCCNC[C@H](O)COc1ccc2c(c1)Nc1ccccc1S2 96939642 MSRGWDDJQBBUDA-KRWDZBQOSA-N 438.549 4.312 0 1 IIAF CC1=C(C(=O)N2CCOCC2)[C@@H](c2cc(Br)ccc2F)C2=C(O)CCCC2=N1 103539858 VRKMHWYZSDYOIL-LJQANCHMSA-N 449.320 4.255 0 1 IIAF COCC(=O)N1CCC(c2cccnc2O[C@H]2C[C@H](Nc3ccc4ccccc4n3)C2)CC1 146155769 CLOUNTOQZJPBOW-OYRHEFFESA-N 446.551 4.004 0 1 IIAF COc1ccc2c3c1O[C@@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169335314 GVQYWTYGEXPKAL-MUUIJKMKSA-N 431.576 4.284 0 1 IIAF CC[C@@H]1SC(N/N=C(/COc2ccccc2)c2ccc(Br)cc2)=NC1=O 214541476 ZCPTUDADVBGRTC-DBZAVIBRSA-N 432.343 4.230 0 1 IIAF CC(C)Oc1ncc(OCc2cc3onc(NS(C)(=O)=O)c3cc2Cl)cc1Cl 218137583 UWLLKXCLYOOSMB-UHFFFAOYSA-N 446.312 4.267 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1ccc(F)c(F)c1 261106377 HNKHPQGGYKNQJW-SFHVURJKSA-N 430.382 4.120 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 299876503 FVBFRKDASIPWNP-QKNQBKEWSA-N 426.925 4.343 0 1 IIAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299880031 LQJBUSORTVMUJX-YSIASYRMSA-N 437.943 4.278 0 1 IIAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(Cl)cc(Br)c3[nH]2)cc1 586927094 TYYDBBTWJDXNON-UHFFFAOYSA-N 441.734 4.198 0 1 IIAF CS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587025884 IUNYASOHVSWBDD-BEVDRBHNSA-N 443.594 4.103 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc2c1 587039079 BYSLRUSFDAYEPQ-DLBZAZTESA-N 446.370 4.448 0 1 IIAF Fc1c(F)c(-c2nc3cc(I)cnc3[nH]2)c(F)c(F)c1S 587135099 SEQYBBJFYHWNOQ-UHFFFAOYSA-N 425.148 4.075 0 1 IIAF NC1CCC(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)CC1 587256889 TUVOSYRRAMFSCC-UHFFFAOYSA-N 438.475 4.367 0 1 IIAF O=C(O)[C@H](c1cccc(F)c1)c1cc2c(O)nc(O)nc2nc1-c1ccc(Cl)cc1 587368057 HIYBWVQEKJBLBH-MRXNPFEDSA-N 425.803 4.112 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3c(ccn3S(=O)(=O)c3ccccc3)c1)O2 587411078 XOKCPKOGLZUOKF-QHCPKHFHSA-N 432.501 4.475 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@](C)([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587581273 GPMJCTPOIZKHMV-JLGINSKQSA-N 425.481 4.370 0 1 IIAF COC(=O)c1cccc(NC(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)c1 587622573 CULHLTLSAJKTJG-UHFFFAOYSA-N 427.258 4.154 0 1 IIAF CCOc1ccc(-c2nn(C(=O)Cc3ccccn3)c(=O)c3ccccc23)cc1OCC 587668768 DBGFEGZGQLHFIN-UHFFFAOYSA-N 429.476 4.139 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587841974 SPNBUSJOROSHGW-TYHFBIBGSA-N 446.382 4.032 0 1 IIAF Cc1cnc(-n2cccc2[C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)s1 962702069 KYYMJJMPJZGRNJ-ZBFHGGJFSA-N 425.407 4.088 0 1 IIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1[C@@H](C)COC 962983715 DLVGZFJNKGHONT-FYSMJZIKSA-N 445.943 4.339 0 1 IIAF COC(=O)C1CCN(c2nc(Cl)c([C@H]3c4ccc(F)cc4C[C@H]4CCCN43)s2)CC1 963096305 DGJGPTLYOYGUBN-SJLPKXTDSA-N 449.979 4.435 0 1 IIAF CCCN1[C@H](C)Cc2ccccc2C12CCN(S(=O)(=O)c1ccc(OC)cc1)CC2 963243994 VEFRBDGYSNSRFC-LJQANCHMSA-N 428.598 4.032 0 1 IIAF O=c1c2cc(OCCCN3CCCCC3)ccc2nc2n1CCc1c-2[nH]c2ccccc12 1772572210 QFOSYICSWSFSPV-UHFFFAOYSA-N 428.536 4.356 0 1 IIAF COc1ccc(F)c(Cl)c1[C@H](C)Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N 1857561125 HRJDJMXORQIFDW-ZDUSSCGKSA-N 445.926 4.393 0 1 IIAF CCc1c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)nnn1Cc1ccc(C(F)(F)F)cc1 1857615859 TUEZCDRQKVOWHT-ZDUSSCGKSA-N 446.429 4.097 0 1 IIAF C[C@H]1CCC([C@@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)=NC1 2356672921 BWSCLSWTOMDYAV-JQHABVAQSA-N 429.645 4.375 0 1 IIAF COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4ccc(S(C)(=O)=O)cc4)cn23)c1 61902722 YSXZLANAZHAUTI-UHFFFAOYSA-N 435.505 4.039 0 3 IIAF Cc1ccc(C)c(CC(=O)N2CCC[C@H](c3cc(C(=O)NCc4ccccc4)no3)C2)c1 61908530 LTXHRPFGRPIYHF-NRFANRHFSA-N 431.536 4.170 0 3 IIAF CCCCn1nnnc1[C@@H](CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 72136457 POZQYKSYLAVZGF-MPUSPQBPSA-N 444.627 4.478 0 3 IIAF COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1 3956364 ABYNBCNJVIBURA-UHFFFAOYSA-N 425.504 4.385 0 1 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4038867 ZLVPPIBSEIIYMV-WYRQLCSISA-N 436.600 4.034 0 1 IIAF CN(CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O 13758603 FZFHDXGTARKYSC-UHFFFAOYSA-N 428.939 4.313 0 1 IIAF CC(C)(C)c1cc(I)c2c(c1)CNC1(CCC(C(=O)O)CC1)O2 27655603 SDVSYVHZGXZLLS-UHFFFAOYSA-N 429.298 4.042 0 1 IIAF Cc1oc(-c2ccccc2)nc1Cc1cc2cc(C[C@H](OCCCO)C(=O)O)ccc2o1 28103443 HCRUWLDZJBXNNG-QHCPKHFHSA-N 435.476 4.382 0 1 IIAF CC[C@H](CO)Nc1nc(NCc2cccc(-c3ccncc3)c2)c2ncn(C(C)C)c2n1 40862856 LHYQEXZGARECKL-HXUWFJFHSA-N 431.544 4.264 0 1 IIAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@H]1c1ccccc1Cl 40873590 FKMJBQGBDGNAAN-RBUKOAKNSA-N 439.968 4.291 0 1 IIAF CN1CCN(CC(=O)Nc2ccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)cc2)CC1 45314605 XYGLODQDPIYJPC-UHFFFAOYSA-N 443.526 4.222 0 1 IIAF COc1ccccc1CNC(=O)CCOC(=O)c1cc(-c2ccco2)nc2ccccc12 66113427 PKVNFIPKPSVCIP-UHFFFAOYSA-N 430.460 4.367 0 1 IIAF Cc1ccc(-n2nccn2)c(C(=O)N2CCC3(CC3)C[C@H]2CNc2ccc(Cl)cn2)c1 68248788 XJTUUAXTLJBBNW-SFHVURJKSA-N 436.947 4.121 0 1 IIAF CN(c1cc2ncc(=O)[nH]c2cc1NC(=N)NCc1ccc(Cl)cc1)C1CCCCC1 72106673 TXWASLYBJIVVNP-UHFFFAOYSA-N 438.963 4.482 0 1 IIAF CC(=O)Oc1cc(F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1 72128539 VTEDUDNKJZPEBX-UHFFFAOYSA-N 442.390 4.026 0 1 IIAF Cc1cnc(-c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(-c3ccccc3)cc2)o1 82176667 XNXLARGFIFBYSP-NRFANRHFSA-N 439.519 4.476 0 1 IIAF CCOC(=O)CCc1nc2nc(N(Cc3ccccc3)Cc3ccccc3)ccc2[nH]c1=O 82231423 BLYKASHNQIZJPP-UHFFFAOYSA-N 442.519 4.021 0 1 IIAF C[C@H](CC(=O)NCCc1ccncc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12 96910689 BXZDYEMGJNREPE-LJQANCHMSA-N 438.531 4.164 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccc(F)c2)cc1 100093766 JJYSTWNHAMIOJE-NUNAXRQHSA-N 442.943 4.275 0 1 IIAF COc1ccc2c(O)c(C(C)=O)c(=O)n(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1 102214603 JPPZNXLLQPINKN-UHFFFAOYSA-N 443.455 4.332 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3nsnc23)cc1 114116247 NCUAOBDESQDAII-UHFFFAOYSA-N 448.533 4.487 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(OC[C@@H]4CC4(F)F)ncc3F)C2)cc1 169709294 UWDFOXSVDVOZIL-UCLAIMLFSA-N 449.473 4.110 0 1 IIAF Cc1ccc2c(c1)CN(C[C@@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2 220905125 TWBYJRZUXJTNPD-XMMPIXPASA-N 427.548 4.347 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)F)n1)c1cnn(-c2ccc(Cl)cc2)c1 221919843 NJHKNRVBHGOLEU-IIYDPXPESA-N 430.871 4.172 0 1 IIAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1 261098323 FUTLCWMQHXZFBX-QAQDUYKDSA-N 427.420 4.336 0 1 IIAF COCCCOc1cc(CN(C[C@H]2CNC[C@H]2Cc2ccccc2)C(C)C)ccc1OC 261177997 VIWDMAIINMWKQU-JWQCQUIFSA-N 440.628 4.399 0 1 IIAF O=C(NCc1ccccc1)c1c(-c2ccccc2)n(O)c2ccc(C(F)(F)F)cc2[n+]1=O 377817251 CKGJSUOPFMYBMG-UHFFFAOYSA-O 440.401 4.409 0 1 IIAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@@H](N)CC2 473201092 WCNGGAWHXGIYKS-RPWUZVMVSA-N 432.605 4.030 0 1 IIAF COc1ccc(-c2nc3sc(C)nn3c2COCc2cn(Cc3ccccc3)nn2)cc1 473248597 OTKLDUXSLVBRRE-UHFFFAOYSA-N 446.536 4.131 0 1 IIAF CCOC(=O)[C@H]1CC(=O)[C@@H](C(=O)C2CC2)c2nc3cccc4c3c(c21)-c1ccccc1C4=O 587107183 QJWCBUIRIVUHPQ-GAJHUEQPSA-N 439.467 4.128 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(Br)nc2[nH]1 587113248 PLVSWITWEUMBMU-MRXNPFEDSA-N 427.224 4.139 0 1 IIAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(C(=O)N(C)C)cc4[nH]3)cc2F)c1 587144399 VFQWZDFPSIVPDV-UHFFFAOYSA-N 433.439 4.445 0 1 IIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4c(F)cnc(Cl)c4[nH]3)o2)c1 587157192 IMHVIVRKKIHWGE-UHFFFAOYSA-N 440.635 4.487 0 1 IIAF COc1cc(OC)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)nc2c1 587238877 HALVWJIFWLMRBJ-PIFXAOAFSA-N 431.533 4.135 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(N)nc5ccccc45)[nH]c3c2)cc1 587253638 KZFOPXWELAEFQM-UHFFFAOYSA-N 445.504 4.170 0 1 IIAF CC(=O)NCCc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587339147 RKCYPTNCPWEHAM-AZGAKELHSA-N 433.479 4.484 0 1 IIAF COC(=O)C[C@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355197 WVBIUSISXQNMOC-ILBGXUMGSA-N 436.435 4.357 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc(OC)c(F)c1)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587427752 UXKIPGZTYYMZHF-AVRWGWEMSA-N 434.419 4.232 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OC)c(CN3CCOCC3)c1)CC2=O 587477284 XCYGUXMGOARQMU-VWLOTQADSA-N 425.525 4.066 0 1 IIAF CC1=C[C@]2(CC(=O)N1Cc1ccccc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582673 MWVCRDQRNOMFAV-ZEQKJWHPSA-N 427.456 4.429 0 1 IIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587714161 VGNIKYUBXBDEJL-GLEZIHRCSA-N 436.247 4.195 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/C(=O)O)(c2ccc(F)cc2F)N1 587723514 ASPPGBPGIXFYIQ-HEIRNGJHSA-N 426.232 4.285 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC(N)=O)c3ccccc23)N1 587758079 PHZSOVXUDSPFFP-LAJNKCICSA-N 430.321 4.042 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCN2C(=O)c3ccccc3C2=O)N1 587762536 SVATVLDDKSCKSL-DMZKTXOQSA-N 445.332 4.414 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c2c1 587789658 FEGBRYXLSWIMOH-LZVRBXCZSA-N 433.277 4.400 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccn2S(=O)(=O)c2ccccc2)N1 587840688 MLXNIGLCABBAEN-RBZFPXEDSA-N 449.345 4.250 0 1 IIAF Cn1ccnc1[C@@]1(c2ccc(N)cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962624499 DIPOYDUFKFHKPV-LBNVMWSVSA-N 435.575 4.041 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCO[C@H](CF)C1 1772579944 XRPLISBDPHMICK-MRXNPFEDSA-N 435.377 4.251 0 1 IIAF COC(=O)[C@]1(C)CCC[C@]2(COC(C)=O)c3cc4occc4c(C)c3C[C@@H](OC(C)=O)[C@@H]12 1772624971 JLZMKJLULXDBNL-OUMDNPPYSA-N 442.508 4.009 0 1 IIAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCc3nn[nH]n3)[C@@H]2[C@@H]1O 1857629609 NGMMYLUHCOHSOR-ZWECCWDJSA-N 444.664 4.395 0 1 IIAF COc1ccc(C(C)=O)cc1Cn1c(C)c(C(=O)NCc2cccc(Cl)c2)sc1=O 61895907 LRONSVLOFHRBGB-UHFFFAOYSA-N 444.940 4.061 0 3 IIAF CCCCN1C[C@H](COCc2ccccc2)Oc2cccc(N3CCCC3)c2S1(=O)=O 61931239 SOCNRIDPEAIKAT-OAQYLSRUSA-N 444.597 4.055 0 3 IIAF N=C(N)c1cccc(Cn2c(C(=O)NCc3nccc4ccccc34)cc3c(O)cccc32)c1 3831856 KWFXDZAMEFSMPN-UHFFFAOYSA-N 449.514 4.157 0 1 IIAF Cc1cccc2[nH]c(-c3cccc(-c4cccc(NC(=O)CN5CCN(C)CC5)c4)c3)nc12 45193898 KZRDUWSLKBWMRS-UHFFFAOYSA-N 439.563 4.391 0 1 IIAF CCCC[C@H](CC)C(=O)N1CCN([C@@H](C)c2nc3ccc(Cl)cc3c(=O)n2C)CC1 45321536 GGOJTAPOSUXQOC-IRXDYDNUSA-N 432.996 4.009 0 1 IIAF CCOC(=O)C1=C2CC[C@@H](C(C)C)C=C2c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 85595036 MHCLJJCNCLDZEJ-VLIAUNLRSA-N 428.525 4.429 0 1 IIAF biogenic,in-vitro COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@@H](c3ccc(F)cc3)C2)cc1 95562004 LIMLIMRSYUBBAB-ZJSXRUAMSA-N 432.451 4.352 0 1 IIAF COc1cc2nncc(-c3cnc(N4CCC(C(C)(C)O)CC4)c(C)c3)c2cc1N(C)C 95574964 AONRQEAUKPBSCN-UHFFFAOYSA-N 435.572 4.062 0 1 IIAF O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 95582676 FWEQFXQLNOGMMH-PWRODBHTSA-N 448.862 4.089 0 1 IIAF OC[C@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(Cc3ccncc3)CCCCN21 95875250 ZZTBDMISBSTVSE-PVHODMMVSA-N 431.555 4.312 0 1 IIAF CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)O/C2=C\c2ccc3c(c2)OCO3)cc1 96929025 SVGWMOICJNWSCA-HMAPJEAMSA-N 446.480 4.328 0 1 IIAF CC(C)(C)c1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(Cl)cc2)CC1 103254594 XYQHFUZCQZJYAM-NRFANRHFSA-N 447.019 4.216 0 1 IIAF CC(=O)Nc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1 113390143 ZJHDMVLYQMZNEC-UHFFFAOYSA-N 438.495 4.060 0 1 IIAF CO[C@@]12C=C[C@@]34C[C@@]1(C)C(c1ccccc1)=N[C@H]2[C@@]31CCN(C)[C@H]4Cc2ccc(O)cc21 169339116 DIWFHEYPDQRWTR-HWVLYVBASA-N 426.560 4.113 0 1 IIAF Cc1cccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccc(F)cc2)c1 169354793 UYYIDOZWUDXOBN-FKCDAAJZSA-N 436.571 4.260 0 1 IIAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccccc3)cc[n+]2[O-])CC1 299865586 NXEYNAAKFFNCRJ-GZGNHOFSSA-N 429.564 4.152 0 1 IIAF COC(=O)c1ccc(NC(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586988064 XIQUVUJXFWFTSP-UHFFFAOYSA-N 438.439 4.120 0 1 IIAF COC(=O)c1ccc2nc(-c3ccccc3C(=O)c3ccc(OC)c(F)c3)[nH]c2c1OC 587144614 ORYAPXPMERHEOI-UHFFFAOYSA-N 434.423 4.404 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(I)c[nH]1 587570267 NYVCCRUZEVXRBW-QAPCUYQASA-N 433.201 4.028 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598195 XDSVMNUAKUMLTE-BWIYXDQASA-N 437.492 4.370 0 1 IIAF CC(C)OC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587598500 XXXZNQPTKIDTRC-DHLKQENFSA-N 434.444 4.426 0 1 IIAF COC(=O)c1sccc1O[C@H](C)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587613044 MNDSLPWDQOLCEP-UTAGQHFDSA-N 440.473 4.428 0 1 IIAF Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(Cl)nc12 587708034 XNBIEZNNKVXYKM-QFYYESIMSA-N 436.712 4.182 0 1 IIAF C[C@]1(c2ccc(F)cc2Br)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962623412 BLYHNLMVWQOJAX-SUMWQHHRSA-N 448.210 4.349 0 1 IIAF O=C(O)CCCCC[C@@]1(c2c(F)cccc2Cl)N[C@H](C(=O)O)Cc2cc(F)ccc21 962900334 PUGZGCCMNAIBGE-PGRDOPGGSA-N 437.870 4.496 0 1 IIAF C[C@@]1(Cc2nc(-c3cccnc3)no2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962950336 GHSRMAQNMRDSDO-NRFANRHFSA-N 444.457 4.260 0 1 IIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccccc2)(c2cccnn2)N1 963183060 SEGYGNWWUSDAPB-FXAWDEMLSA-N 433.817 4.040 0 1 IIAF Cc1c(O)ccc2c1[C@H](c1ccc(OCc3ccc(F)c(F)c3)cc1)N[C@H](C(=O)O)C2 963493721 WPJYLSCVBQONOB-REWPJTCUSA-N 425.431 4.246 0 1 IIAF C[C@@H](c1cc(-c2c(F)cccc2F)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772584439 NAZIDUYMJBNRSO-LAJNKCICSA-N 432.377 4.181 0 1 IIAF Cc1nc([C@H](CCN(C)C)NC(=O)c2ccc(-c3cccc(Cl)c3)[nH]2)sc1CO 1772590907 XTDXGNSPKJDCDL-SFHVURJKSA-N 432.977 4.015 0 1 IIAF CC(C)c1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3c(Cl)cccc32)cc1 1772643000 VAOLXTMEKJDVDW-UHFFFAOYSA-N 446.016 4.403 0 1 IIAF O=C(NCCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1cc2ccccc2o1 1857767333 KCWOVMFCZZWOFX-UHFFFAOYSA-N 431.458 4.394 0 1 IIAF O=C(C1CCCCC1)N1C[C@H](n2cc(C3CC3)nn2)[C@@H](O)C[C@@H]1c1ccc(Cl)cc1 61923884 UPTKYDALLYJZND-FSSWDIPSSA-N 428.964 4.265 0 3 IIAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1 4055942 AJVSQUYWYCOXKR-AKFKNWHVSA-N 434.923 4.152 0 1 IIAF CN(C(=O)/C=C/c1ccc(O)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1 13650007 ORJLDDLPUGQMSW-LICLKQGHSA-N 428.554 4.070 0 1 IIAF C[C@H](CN1CCN(c2cc(Cl)ccc2Cl)CC1)N1C(=O)CC2(CCCC2)CC1=O 53113405 RPADCEVSPXUEKK-MRXNPFEDSA-N 438.399 4.213 0 1 IIAF O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCCn1cncn1 72108839 JFXGZMLJCZDLRG-UHFFFAOYSA-N 427.302 4.050 0 1 IIAF O=C(NCc1ccccc1)[C@@H]1CC[C@]23CCN(CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 84617686 ZUURCFBMXFSBDG-KEKPKEOLSA-N 430.592 4.405 0 1 IIAF COc1ccc(C2=NN(C(=O)c3ccc4c(c3)OCCO4)[C@@H](c3ccc(OC)cc3)C2)cc1 95563569 LJDFZSWFSGMSME-HSZRJFAPSA-N 444.487 4.467 0 1 IIAF CCOC(=O)[C@]1(C(=O)Nc2cccc(Cl)c2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 95593210 LTSCLHFEGPUQJH-KSFYIVLOSA-N 433.888 4.041 0 1 IIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cccc(F)c2)[C@H](CO)N3)cc1 95878229 BMCPIBMZEJJZMY-TUSQITKMSA-N 432.495 4.491 0 1 IIAF COc1ccc(CN2CCN([C@H](c3ccccc3)[C@H](O)c3ccc(OC)cc3)CC2)cc1 169330577 CXQVHCCMMNXESQ-KAYWLYCHSA-N 432.564 4.296 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(OC[C@@H]4CC4(F)F)cc3F)C2)cc1 169709195 RKTHYYNIXCRKGW-UCLAIMLFSA-N 449.473 4.110 0 1 IIAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cc(C)ccc3C)cc2[nH]1 224072986 KECQDJILJZAFFD-RUZDIDTESA-N 442.475 4.212 0 1 IIAF COc1ccc(C2=C(c3ccc(NS(C)(=O)=O)cc3)CN3CCCC[C@@H]3C2)cc1OC 473124134 WGHYDSMOLVJFKD-HXUWFJFHSA-N 442.581 4.244 0 1 IIAF Cc1c(I)cnn1[C@H](C)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587182435 OQQQNCASTHDKMY-SSDOTTSWSA-N 438.166 4.440 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cccc(NC(N)=O)c5)[nH]c4c3)o2)cc1 587242430 SPSRMCJAZFBCLB-UHFFFAOYSA-N 426.436 4.446 0 1 IIAF CC(=O)OC[C@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327932 ILPSXQNBZSJHSG-FYYLOGMGSA-N 441.842 4.397 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(S(C)(=O)=O)c1)(c1cc(F)ccc1F)O2 587381846 LZJGWUPQPPFQOJ-QHCPKHFHSA-N 443.471 4.168 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2c[nH]c3ccccc23)CC(=O)c2ccc3c(c2O1)CCCC3 587524925 MMHVUIYFGQWAMB-SANMLTNESA-N 431.488 4.430 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575791 DJRPYKHSFFYEIH-RCZVLFRGSA-N 446.459 4.100 0 1 IIAF COc1cccc(-n2cc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)c1 587583708 WVYOZWXEDJHMQL-RDGATRHJSA-N 428.444 4.464 0 1 IIAF CCOC(=O)C(=O)C[C@]1(C2CCCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594338 GPTXNDVQIFJRFV-SQJMNOBHSA-N 438.476 4.195 0 1 IIAF CS(=O)(=O)c1cccc(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606705 IVHKWFMPUSIFMD-RXVVDRJESA-N 430.865 4.152 0 1 IIAF CCN1C(=O)[C@H]([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)C(=O)c2ccccc21 587770019 PBZXSHPTRBHAMS-HIDBYJOQSA-N 445.332 4.203 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(N3CCOCC3)nc2Cl)N1 587852172 KOAHSHUHZQFVNK-YMTOWFKASA-N 446.773 4.158 0 1 IIAF COC(=O)c1cc(Br)c([C@H]2c3ccsc3CCN2Cc2cccnc2)n1C 962996270 OMRRMDMFMAJRCO-GOSISDBHSA-N 446.370 4.178 0 1 IIAF Cc1nc2ccc(C(=O)N(C)Cc3ccco3)cn2c1N(C)C(=O)CCc1ccccc1 61898876 XAKHWUQFNWTWCE-UHFFFAOYSA-N 430.508 4.104 0 3 IIAF CSC[C@H]1CN(c2ccc(Br)cc2)C(=O)[C@@H]1CC(=O)Nc1ccccc1 61923642 ZSGBUNKKGNHQKE-RDTXWAMCSA-N 433.371 4.420 0 3 IIAF COC(=O)[C@H]1C[C@@]2(C)c3ccccc3N(C(=O)OC(C)(C)C)[C@H]2N1C(=O)OC(C)(C)C 141882581 UEUJKBAQHJVILN-QSAZIKIQSA-N 432.517 4.208 0 3 IIAF CN1CC[C@H](C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)C1 40875931 SPCIJCNDEMGWBQ-VXKWHMMOSA-N 448.567 4.374 0 1 IIAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@@]3(O)CC[C@@]21C 40936920 IHAYVMNCCIGXGO-VHTRLTIZSA-N 434.661 4.447 0 1 IIAF COCCn1c(-c2cccc(O)c2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178813 XCEOWTDZGHPMFT-UHFFFAOYSA-N 443.429 4.476 0 1 IIAF Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OC[C@H]3CC(=O)C2(N)CC2)no1 96178094 KQBRUNDZNZLBOU-CYBMUJFWSA-N 427.863 4.431 0 1 IIAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(F)ccc2F)c1 114349585 IJICSEXTXTZMHC-CYBMUJFWSA-N 447.445 4.432 0 1 IIAF O=C(O)c1cccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1 139509406 RYOWVJPNKQIXMM-UHFFFAOYSA-N 430.489 4.205 0 1 IIAF CCOc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 169691846 KJRGLRRZBLODLA-ZWKOTPCHSA-N 436.445 4.037 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H]2CCCC[C@@H]2O)c1 299883907 SEFJIZVPJGMXIP-FKEBYFGASA-N 442.943 4.250 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(OC)cc3[nH]2)c1 586931048 SSSAKPRVYNOXGE-UHFFFAOYSA-N 442.585 4.259 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)Sc3ncccn3)[nH]c2c1 586962925 CIEAIMIEYDHYDQ-ZDUSSCGKSA-N 441.538 4.016 0 1 IIAF COc1ccc(O)c(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)c1 586990279 BZCWHMYDRCYXJN-UHFFFAOYSA-N 427.412 4.160 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(Cl)cnc4[nH]3)ccc2s1 587035402 TWUSHNQASSFHEL-UHFFFAOYSA-N 444.900 4.158 0 1 IIAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 587070599 SDNNQBNAXYVAMT-SECBINFHSA-N 447.107 4.154 0 1 IIAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(Br)cc(C(=O)O)c4[nH]3)cc2N1 587124462 ABYRYIFXNSFNHS-UPONEAKYSA-N 444.211 4.195 0 1 IIAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661384 YNXFOIQIQQTILB-IBGZPJMESA-N 439.487 4.392 0 1 IIAF Cc1c(C(=O)C[C@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587706239 PMDXYPSLBUCFDO-XYZCENFISA-N 448.258 4.195 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OC(=O)c3ccnn3C)c2)N1 587761719 VCOFSNVIRTZBSG-FKIZINRSSA-N 444.304 4.165 0 1 IIAF O=C(O)c1cc(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(O)cc2)ccc1O 653718836 WBJSUBDPLQOEFY-DENIHFKCSA-N 437.835 4.424 0 1 IIAF CCc1cc(=O)oc2cc(OC[C@]3(C)NCCc4cnc5c(OC)cccc5c43)ccc12 963040368 WPUFYFGJHDXDJD-SANMLTNESA-N 430.504 4.352 0 1 IIAF CC[C@]1(c2ccc(OC)c(C)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963153704 WHDGOFSGVDCQJF-AOMKIAJQSA-N 432.542 4.360 0 1 IIAF c1ccc(COc2ccc3[nH]c4c(c3c2)CCN[C@H]4c2cnc(N3CCCC3)nc2)cc1 963817478 NDGPDMYCXALCEQ-DEOSSOPVSA-N 425.536 4.372 0 1 IIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@@H]1OC[C@@H](C(C)(C)C)O1 1772645621 XDTHTVWRJCHZCK-KSFYIVLOSA-N 446.548 4.009 0 1 IIAF CCc1cc(F)c2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1 1857546759 NWDCTXUFRKENTN-IBGZPJMESA-N 439.535 4.032 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c2c1[C@]1(CC(=O)N2)C(=O)Nc2ccc(Cl)cc21 1911576487 KFNVBONZIGEZRL-OAQYLSRUSA-N 427.291 4.127 0 1 IIAF COc1ccc([C@H]2CC(c3cccc(Cl)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958727 NJQOTQOHFDBQLJ-JOCHJYFZSA-N 441.940 4.352 0 3 IIAF Cc1cc(-c2ccnc(-n3ncc(C(=O)N(C)C[C@H](O)c4ccccc4)c3C)n2)c(C)s1 11971049 XOGSEQSUQUCPAQ-QFIPXVFZSA-N 447.564 4.122 0 1 IIAF Cc1ccc(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1 13815693 IEKGKMVSJIMMRX-UHFFFAOYSA-N 443.344 4.495 0 1 IIAF O=C1[C@@H]2N=C(c3ccccc3Cl)N(c3ccc(Cl)cc3)[C@@H]2N=CN1CC(F)(F)F 28568463 BBUPTNCPDJNCQD-WBVHZDCISA-N 441.240 4.388 0 1 IIAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(CN)c1 38309900 AHCOXERXKVTVOT-UHFFFAOYSA-N 449.295 4.283 0 1 IIAF CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3cccc(OC)c3)CC2)o1 53243691 FQXJXUUWCOUHJP-UHFFFAOYSA-N 434.584 4.215 0 1 IIAF COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(C(N)=S)cn3)cc1)CC2 95592657 XWMYZOKMVRXHDO-UHFFFAOYSA-N 435.549 4.084 0 1 IIAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ncc(C3=CCCC3)cc2C1=O 95708300 NIUKXYPSENZWPA-OHUGHZGNSA-N 449.595 4.001 0 1 IIAF Cc1ccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(/C=C/c3ccccc3)cc2)cc1 100106534 VXGMYAYZQKBELD-JSYBXRIDSA-N 430.573 4.294 0 1 IIAF COc1cccc(OC)c1C(=O)N1C[C@H]2CN(c3nc4ccc(Cl)cc4s3)C[C@@H]2C1 116825364 KQRJYENNYTUWHU-KBPBESRZSA-N 443.956 4.175 0 1 IIAF Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)c4ccc5c(c4)OCCO5)cc23)c1 116964645 CWLPPVPOFQVMLB-UHFFFAOYSA-N 429.476 4.216 0 1 IIAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4c(F)cccc43)cc21 143463810 HQOHZMSMDSAVLX-QGZVFWFLSA-N 433.430 4.058 0 1 IIAF CNc1nc(NC)nc(N(C)C2(c3ccccc3)CCC(c3ccccc3)(N(C)C)CC2)n1 147045516 YKKGOJFBZISLAI-UHFFFAOYSA-N 445.615 4.318 0 1 IIAF Cc1nn(Cc2ccc(NC(=O)c3cc4ccccc4n3C)cc2F)c(C)c1CC(=O)O 169703195 VLHJCGHWCWXPFS-UHFFFAOYSA-N 434.471 4.058 0 1 IIAF CCCO[C@H](C)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707317 IBZNPUVLRRFLMF-XLIONFOSSA-N 432.524 4.102 0 1 IIAF Fc1ccc(CNCCOCCOCCNc2ccnc3cc(Cl)ccc23)c(F)c1 198537856 GRVNYSYJNOOUSW-UHFFFAOYSA-N 435.902 4.401 0 1 IIAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(Br)c(O)c3[nH]2)cc1 587245653 WIPCQKCMAJRFAQ-UHFFFAOYSA-N 427.258 4.171 0 1 IIAF C[C@]1(c2cccc(N3C(=O)C=CC3=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341241 IYTSWKMEHGYNRR-AZGAKELHSA-N 443.430 4.235 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ncc(Br)cc1Br)[C@@H](C2)C3=O 587412505 ILUAGJQTGYNXRV-MGPLVRAMSA-N 425.076 4.104 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCCN(C(=O)OC(C)(C)C)/C1=C\N(C)C)CC2=O 587477320 XNEHIMQHIOSISG-UJWNWPGJSA-N 430.545 4.483 0 1 IIAF Cc1ccc([C@]2(C[C@H](C(=O)O)n3cncn3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587516850 FMXHNEDQLZYXIV-BWKNWUBXSA-N 431.492 4.042 0 1 IIAF Cc1ccc([C@@]2(CCn3cncn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587579174 CGZLMPWELHDQHY-WIOPSUGQSA-N 427.460 4.240 0 1 IIAF CC(=O)Nc1cccc([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587741441 NEHWIWUVPAQROO-FPGMJQQTSA-N 446.364 4.400 0 1 IIAF COC(=O)Cn1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587757500 ODJXDNFQFKAJNJ-LAJNKCICSA-N 431.305 4.340 0 1 IIAF O=C(Nc1cccc2c1CCCC2)[C@H](NS(=O)(=O)c1cccs1)c1ccccc1 618005658 TZVNOEULHGQEDT-OAQYLSRUSA-N 426.563 4.285 0 1 IIAF O=S1(=O)CCC[C@@]2(c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c2ccccc21 962637064 JVZGTKNRIQLXER-YIXXDRMTSA-N 444.600 4.245 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1c[nH]c3ncccc13)(C(Cl)(Cl)Cl)NCC2 962931110 ZWWUCHZAROUHDR-LJQANCHMSA-N 437.758 4.024 0 1 IIAF FC(F)(F)c1cccc2c1[C@@H](c1cccnc1-n1cnc(Cl)n1)NCC21CCOCC1 962952539 IRBPRNFXMKEPLX-QGZVFWFLSA-N 449.864 4.075 0 1 IIAF Cc1nc(Nc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1 1772655341 UNVBFURIHRAGGO-UHFFFAOYSA-N 444.568 4.200 0 1 IIAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@@H]2[C@@H]1O 2356310975 YPHBQXFAIJVVDD-BVZURHGKSA-N 442.644 4.088 0 1 IIAF COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCc3cccnc3)C[C@@H]2C(C)C)cc1 2356317450 SDWAZSAXXQANGK-SONWIMMPSA-N 449.595 4.381 0 1 IIAF Cc1cccc(C)c1N1CCN(c2ccc3nc(O)c(Cc4ccccc4)nc3n2)CC1 766696 AHYVINJMYSKRGX-UHFFFAOYSA-N 425.536 4.265 0 1 IIAF COCCCNC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1OC 2483372 APMCUERGUQMJDP-UHFFFAOYSA-N 425.323 4.177 0 1 IIAF CCCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051312 GCRHVXYVQWLSJN-UHFFFAOYSA-N 439.523 4.202 0 1 IIAF O=C([C@@H]1CC(=O)N(C2CCCCC2)C1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 35015276 FKGIOHPOLSTVMZ-HXUWFJFHSA-N 443.591 4.082 0 1 IIAF COc1cc2nc(N[C@@H](CO)c3ccccc3)nc(NCc3ccccc3)c2cc1OC 45202837 ZCNBXVDLAHOCME-NRFANRHFSA-N 430.508 4.405 0 1 IIAF O=C(O)CCCCCC[C@H]1C(=O)N(Cc2ccccc2)C(=O)N1C[C@H](O)C1CCCCC1 89456113 FNSQEALNFDSFOE-VXKWHMMOSA-N 444.572 4.186 0 1 IIAF O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1-c1ccccc1 95560620 MJPHZXIWWOTKGT-UHFFFAOYSA-N 448.544 4.213 0 1 IIAF COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC1CC1)c1nnc(C)n1-2 96284852 GHXSPBGOCCWPAD-FQEVSTJZSA-N 449.942 4.046 0 1 IIAF COc1ncccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)nc1 169695099 SLFAUUBWUXTUJK-RBUKOAKNSA-N 449.532 4.102 0 1 IIAF CC(C)c1ccccc1S[C@H]1C(=O)C[C@](CCCC(N)=O)(c2ccccc2)OC1=O 169721708 ZLFJBTUDEWALJX-LADGPHEKSA-N 425.550 4.338 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@H](/C=C/C(F)(F)F)C2 195374301 IWSZRDMRWOHUTO-KEKJHAADSA-N 431.867 4.248 0 1 IIAF CS(=O)(=O)NC(=O)c1cc(Cl)c(OCCC23CC4CC(CC(C4)C2)C3)cc1F 206980432 GGTNTHDIZVOXGE-UHFFFAOYSA-N 429.941 4.154 0 1 IIAF C[C@H]1Cn2c(nnc2-c2ccc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219174826 SMVXSKJUXKNBRG-JTQLQIEISA-N 439.800 4.196 0 1 IIAF Cc1ncsc1-c1nnc2n1C[C@H](C)N(Cc1cccc(C(F)(F)F)c1Cl)C2=O 219181669 WDSSYRMOLRKXAI-VIFPVBQESA-N 441.866 4.427 0 1 IIAF C[C@H](NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1)c1ccc(F)cc1 299886291 WYJJHCUSFWZXGP-WTOYTKOKSA-N 442.531 4.476 0 1 IIAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(Br)c(Br)cc2[nH]1 587093517 FSOLUKPWLSKPGE-YFKPBYRVSA-N 429.034 4.218 0 1 IIAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587094382 QXXNYMZHOGFZGD-RXMQYKEDSA-N 434.134 4.354 0 1 IIAF C[C@@H]1CN(C[C@@H]2CCCO2)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348411 WNYBOLVZXXPACA-JCZHAVMWSA-N 425.500 4.150 0 1 IIAF COC(=O)COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587349492 PVNNYWXKEXHKNC-ZCYQVOJMSA-N 436.435 4.357 0 1 IIAF COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)o2)c1 587415274 ZCIYEJDUVMZXBZ-NRFANRHFSA-N 435.432 4.117 0 1 IIAF COc1cc2c3c(c1)O[C@@](COc1ccc(C=O)cc1OC)(c1ccccc1)[C@@H](C2)C3=O 587440113 OFPOAXQSSQSNPE-FNZWTVRRSA-N 430.456 4.238 0 1 IIAF CC(C)(C)OC(=O)N1C(=O)C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1(C)C 587584565 YLIQHXBYUNDDKP-MHECFPHRSA-N 439.464 4.039 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1 587766231 FXENUPGETKTBBV-XCICJSLASA-N 425.342 4.347 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CC3(CCN3C(=O)OC(C)(C)C)C2)N1 587770519 CXVYOHOVCOEDNE-ASVYPPMBSA-N 425.342 4.491 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2sc(N3CCOCC3)nc2Cl)N1 587852169 KOAHSHUHZQFVNK-XPTSAGLGSA-N 446.773 4.158 0 1 IIAF O=C(Nc1cccnn1)N1CCC(c2nc(C3=NO[C@@H](c4ccccc4)C3)cs2)CC1 653851982 SCBOCDMAERDDEZ-LJQANCHMSA-N 434.525 4.210 0 1 IIAF CCN(CC)C(=O)COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1 1772629439 NMZRGGLVZOSZDL-UHFFFAOYSA-N 439.352 4.105 0 1 IIAF Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccccc2)c1 1857607601 QKCLNALYVLGWBJ-UHFFFAOYSA-N 428.511 4.399 0 1 IIAF O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2ccccc2n1 1857652113 IXPDKUWIQODZDM-UHFFFAOYSA-N 443.378 4.484 0 1 IIAF COc1cc(N[C@@H](C)CCCNC(=O)/C=C/c2ccc3c(c2)OCO3)c2ncccc2c1 1857745870 YDSFCJZKDZPHGJ-VMSUTVGLSA-N 433.508 4.382 0 1 IIAF COc1ccc2c3c1O[C@@H]1[C@H]3[C@@H](CC[C@H]1N(C)C(=O)/C=C/c1ccoc1)[C@H](NCC1CC1)C2 1911577885 HIDDSBQOMWJVFM-IAMVUNELSA-N 448.563 4.008 0 1 IIAF C[C@@H]1CN=C(C(=O)[C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)C1 2356357915 WKWLRYIJQILBLO-MDWNAEQTSA-N 441.612 4.050 0 1 IIAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(CO)[C@@H]3CC[C@]21C 2356422910 XPIRDPBGJFQGRI-GBQLVQGVSA-N 432.645 4.223 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C 2356750849 HQTJHTMBKSOUFU-FGZHOGPDSA-N 426.465 4.393 0 1 IIAF O=C(NCc1cccc(Br)c1)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)=NO1 12727101 GXUHUQDWULATIF-INIZCTEOSA-N 427.220 4.277 0 3 IIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4207167 NINUTLWFTDMYCK-SRUXOGRHSA-N 442.943 4.250 0 1 IIAF COc1cc2[nH]c(-c3ccc4c(c3)[C@@H](N3CCOCC3)CC4)cc(=O)c2cc1-c1cnco1 12354304 KDOVOYNQTDQUFK-QHCPKHFHSA-N 443.503 4.178 0 1 IIAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 26971225 GJFLZGCDXSDABO-HVQBEUSNSA-N 443.587 4.477 0 1 IIAF CCC[C@@H](C[C@@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26990380 GEADEWLQJFNDLL-JFOAZGANSA-N 430.585 4.437 0 1 IIAF C[C@@H]1S[C@@H](c2cccc(Oc3ccc(C(C)(C)C)cc3)c2)N([C@@H](CO)C(=O)O)C1=O 27844126 FQVBYEKUPFYFAA-JBYOLUDKSA-N 429.538 4.184 0 1 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2oc(C)nc12 29479035 LCCPOUOUVCYKFC-UHFFFAOYSA-N 426.484 4.190 0 1 IIAF CC/C=C\C=C/C(=O)N/C=C/C[C@H]1C[C@@H](O)[C@@H](C)C/C=C/Cc2cccc(O)c2C(=O)O1 32303248 VFCUJHFLFHQCRD-PFIOQAQVSA-N 439.552 4.350 0 1 IIAF CN(C)C/C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 38148040 ZCIXBBSRVLSRJQ-DAXSKMNVSA-N 426.318 4.192 0 1 IIAF in-vitro Cc1cc(-c2cccc(CNC3CCCC3)c2)ccc1S(=O)(=O)NCCN1CCCC1 45226653 UCCIROIDPOFZJG-UHFFFAOYSA-N 441.641 4.068 0 1 IIAF COCCn1c(-c2cccnc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178850 MQBAPXIGLWUVCC-UHFFFAOYSA-N 428.418 4.166 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(F)cc1)[C@H](NCC)CC2 88260945 PSEURHOOYNKARX-LOSJGSFVSA-N 446.632 4.338 0 1 IIAF NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12 118779611 AXYBCGSXWXDRFQ-RUZDIDTESA-N 429.451 4.386 0 1 IIAF COc1ccc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc1NC(=O)c1ccc(F)cc1 210670126 VEDRFKITUYIBTN-UHFFFAOYSA-N 441.547 4.213 0 1 IIAF COC(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586960553 NCTGFXXTOGXSLR-JHVJFLLYSA-N 439.537 4.044 0 1 IIAF Clc1cnc(Br)c(-c2nc3cccc(I)c3[nH]2)n1 587005573 LBJPLQPBROFBOU-UHFFFAOYSA-N 435.450 4.040 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2=O 587490069 WHPSPZIILBVSKM-HSZRJFAPSA-N 429.538 4.010 0 1 IIAF CCn1cc(Br)c([C@]2(/C=C\N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587497135 KPMKZHWLSKRFQF-GJCOWUBNSA-N 444.373 4.480 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587743499 DRZQYFDZPTWONC-HOGDKLEQSA-N 425.298 4.046 0 1 IIAF C[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587750444 UHYOYQNASFPDMP-BWACUDIHSA-N 443.357 4.426 0 1 IIAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cccn1 587757200 GGBCAVHJWANACP-ASSNKEHSSA-N 430.321 4.465 0 1 IIAF Cc1cc(C)n(C[C@@]2(c3cccc(N)c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587762802 GDHYGEBUEQAMKB-XMHCIUCPSA-N 443.364 4.462 0 1 IIAF Cc1ccc2c(Cn3cc(COc4ccc(Br)cc4)nn3)cc(=O)oc2c1 653768418 JFPGVIIUCOFBHC-UHFFFAOYSA-N 426.270 4.083 0 1 IIAF Cc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(NCCCCCO)n1 653905288 XNVODZPDUURDAB-UHFFFAOYSA-N 428.968 4.475 0 1 IIAF CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962647140 UTYMGKDLYWWSCJ-WZOHSFFVSA-N 441.572 4.314 0 1 IIAF COc1ccc2c(c1OC)[C@H](c1cnco1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962671054 HZJVPBXLIROOHV-IBGZPJMESA-N 432.398 4.499 0 1 IIAF CCOC(=O)c1ccccc1[C@]1(CC(C)(C)C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963474620 XBHBGNYLSVSTGW-CPJSRVTESA-N 425.525 4.156 0 1 IIAF COC(=O)c1noc(C)c1[C@@]1(C)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963833443 VXFVCSIRBTUDEW-RUZDIDTESA-N 431.492 4.239 0 1 IIAF CC[C@@H](O)COc1cc(O)cc2oc(-c3ccc(O)c(Cc4ccccc4)c3)c(O)c(=O)c12 2356319726 AFGGSECQPDRVMK-GOSISDBHSA-N 448.471 4.317 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356508405 GRWOJBMSRFQRMT-SKOKVVANSA-N 428.481 4.472 0 1 IIAF Cn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1-c1ccc(Br)cc1 8716743 PMAHAGHAGCWXID-UHFFFAOYSA-N 427.327 4.378 0 3 IIAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccccc23)no1 61949678 BYFJVTLVJDOCMV-UHFFFAOYSA-N 443.912 4.052 0 3 IIAF CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]c(C(F)(F)F)nc2-c2ccccc2)CC1 95603458 IYUXXWPGVIGVKA-UHFFFAOYSA-N 438.450 4.225 0 3 IIAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1C 776412 WCWBYZDQJRXXJV-OXJNMPFZSA-N 438.524 4.374 0 1 IIAF CC[C@H](C)NC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 3670587 LWOUEEYYBOPJHR-QKKBWIMNSA-N 446.345 4.178 0 1 IIAF COc1ccc(C(=O)N/C(C(=O)N2CCCCC2)=C(/Br)c2ccccc2)cc1 26653618 PMUUPDVSUUNYKQ-FMQUCBEESA-N 443.341 4.201 0 1 IIAF C[C@@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCCc2cc(C(N)=O)ccc21 28821522 BVWYBVKUPUODDY-WXTAPIANSA-N 447.554 4.292 0 1 IIAF CNCc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1 29131554 HBSKTTXZUZBHRU-UHFFFAOYSA-N 425.598 4.149 0 1 IIAF CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C1CC1)[C@H]2c1ccc(Cl)cc1)C(=O)OC 62213029 RRMBVPYTHPGHKL-NDXORKPFSA-N 448.007 4.239 0 1 IIAF CCOc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1 72181555 MPCVRVWGWONZFJ-QHCPKHFHSA-N 437.584 4.127 0 1 IIAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21 82187925 DTDJFMBIWXSSPF-MRXNPFEDSA-N 448.958 4.498 0 1 IIAF OC[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95874283 GNLMNZNOHRCWHM-QELAFAFYSA-N 440.591 4.072 0 1 IIAF Cc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c(C)c1CC(=O)O 113991057 GFMZKIMRICZSPG-UHFFFAOYSA-N 431.414 4.446 0 1 IIAF Cc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3nc(Nc4ncccn4)[nH]c3c2)c1 116258073 NDPRSQKMCOPISW-SANMLTNESA-N 448.486 4.259 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@H]3c3ccc(O)cc3)sc2c1 169689227 AVSFLBHYIZTNGY-RTBURBONSA-N 432.457 4.059 0 1 IIAF COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(N(C)C)c(OC)c3)CC1)c1cccn1-2 299828579 JXHPNJOQWHIFAF-UHFFFAOYSA-N 446.551 4.118 0 1 IIAF C[C@@H](NC(=O)OC(C)(C)C)c1nc(-c2nc(-c3nc(C(N)=O)cs3)cs2)cs1 473152912 XEYNUQAHIROQLL-MRVPVSSYSA-N 437.572 4.075 0 1 IIAF COc1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 587092196 SCBVOJBYHUGNJN-UHFFFAOYSA-N 429.439 4.377 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2cc3cn[nH]c3cc2[nH]1)c1cc(F)ccc1F 587140559 CKFOSAYYEIVNNW-UHFFFAOYSA-N 425.420 4.185 0 1 IIAF COC(=O)c1cc(Br)c2nc(-c3cc(-c4ccc(F)c(F)c4)nn3C)[nH]c2c1 587147467 OOVLJTZPAHDKOL-UHFFFAOYSA-N 447.239 4.458 0 1 IIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(Cl)nc(Cl)c2[nH]1 587184712 UTSXVKWDEFDBCA-VIFPVBQESA-N 433.080 4.112 0 1 IIAF COc1cc2c3c(c1)O[C@@](C(=O)O)(c1c(-c4ccccc4)cc4ccccn14)[C@@H](C2)C3=O 587436509 RYEMGSIQMPWXKT-RXFWQSSRSA-N 425.440 4.342 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587533769 VKUMRULMOBLRGA-XMMPIXPASA-N 427.566 4.477 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1ccc(Br)cc1 587537909 BSYOBVXEKJWVKO-LAUBAEHRSA-N 441.233 4.096 0 1 IIAF O=C(c1ccc(Br)cc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587543714 IPOVTDYCUGHDPL-DYESRHJHSA-N 425.234 4.368 0 1 IIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1ccnc1 587575875 GPGJSRDBPOGZJD-WIOPSUGQSA-N 428.444 4.349 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1 587789662 FEGBRYXLSWIMOH-NIVTXAMTSA-N 433.277 4.400 0 1 IIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccccc2)(c2cccnn2)N1 963183062 SEGYGNWWUSDAPB-PXNSSMCTSA-N 433.817 4.040 0 1 IIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2c1cccc(N)c1 1772614987 LDGHRNHLQSSGCZ-NRFANRHFSA-N 425.492 4.429 0 1 IIAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c(F)c1 1772652046 YPMOHIJBIADDMK-PZJWPPBQSA-N 432.499 4.045 0 1 IIAF CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1 1857580744 AYCPPHSPLZDLHN-UHFFFAOYSA-N 439.895 4.474 0 1 IIAF CC(C)=CCc1ccc(O)c(C(=O)O)c1C(=O)c1cc(C)cc2c1O[C@H](C(C)(C)O)CO2 2356434637 ZEKIVNGGENIILG-IBGZPJMESA-N 440.492 4.049 0 1 IIAF CC(C)=C[C@H](C)[C@@H]([C@H](O)CCC1(c2ccoc2)OCCO1)S(=O)(=O)c1ccccc1 6002822 JMAHDGVYPVQQEU-BWAGFHJFSA-N 434.554 4.065 0 1 IIAF CCc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)c1 8599755 VLRDVPHWMWTHDP-FQEVSTJZSA-N 431.583 4.109 0 1 IIAF CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)sc1nc(-c3cccc(OC)c3)cn12 9406514 UGFKZZDZWMYROM-GOSISDBHSA-N 434.565 4.439 0 1 IIAF C[C@@]1(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)C=Cc2ccccc21 26296806 BTVYHNUNRZRDGJ-ZEQKJWHPSA-N 425.463 4.042 0 1 IIAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C1=CCN(C(=O)OC(C)(C)C)C=C1 27725744 GWVJVIHWJZBOKK-WENBPLFZSA-N 432.517 4.411 0 1 IIAF CN1CCN(CCCOc2ccc(-n3c(-c4ccccn4)nc4cc(F)ccc43)cc2)CC1 40975689 ZJSYQEJWUQGGRQ-UHFFFAOYSA-N 445.542 4.243 0 1 IIAF CCOC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)c1 43194167 GOPPJRNKHOYNRJ-UHFFFAOYSA-N 434.518 4.163 0 1 IIAF COc1cc(OC)c2c(OC(=O)c3cccc(I)c3)cc(C)nc2c1 45300276 NMUJMKLLGLPKNQ-UHFFFAOYSA-N 449.244 4.384 0 1 IIAF O=c1c(NCC2CC2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@@H](c1ccccc1)CN2 82209620 FZDLMUPPMZLNNC-HSZRJFAPSA-N 438.531 4.048 0 1 IIAF C[C@H]1CN([C@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)CC1CC1 95678813 XOTAGUVNSWBDBY-UNVFRBQDSA-N 436.596 4.053 0 1 IIAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C 95910276 NHTXVOKRJSZBJV-RFYJMIDCSA-N 444.704 4.025 0 1 IIAF CCCN(C)c1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N(C)C1CCCCC1 117755762 ZSRZVONCSYFTSU-SFHVURJKSA-N 430.593 4.024 0 1 IIAF CC1=C[C@](C)(O)[C@H](C)O[C@H]1/C(C)=C/C=C/C=C/C=C/[C@]1(C)[C@H]2OC(=O)[C@]1(C)C(=O)[C@@H]2C 140619275 OIAYQCKIWDEKOE-OXWBXFCESA-N 426.553 4.243 0 1 IIAF COc1ccc(Cl)c2c1CCC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)=C2 169324753 BMQMRDQOINKPLR-UHFFFAOYSA-N 437.971 4.107 0 1 IIAF C[C@@H]1[C@H]2NC[C@H](C)C[C@]2(O)O[C@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]21 255287024 ZHFCFFSSVSIEIR-FBMIOKSUSA-N 431.661 4.338 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(OC[C@H]4CC4(F)F)cc3F)C2)cc1 261163914 RKTHYYNIXCRKGW-POZUXBRTSA-N 449.473 4.110 0 1 IIAF N[C@H](N=O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587156893 ASKKHNUEWNBAGS-QGZVFWFLSA-N 445.252 4.023 0 1 IIAF COC(=O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587156916 BTGTWXVXUWVCGS-UHFFFAOYSA-N 445.248 4.086 0 1 IIAF COc1cc(OC)c2[nH]c([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)nc2c1 587238878 HALVWJIFWLMRBJ-XZRIDHLOSA-N 431.533 4.135 0 1 IIAF C[C@@]1(Cn2cnc3ccccc3c2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334478 FCTLLYDAMGMICM-RDGATRHJSA-N 430.435 4.059 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1ccncc1)CC2=O 587470024 KRIDLDGUUJQXFM-VGOFRKELSA-N 440.540 4.457 0 1 IIAF CCOC(=O)c1c(-c2cc(F)ccc2Br)[nH]c2ccc(S(C)(=O)=O)cc12 587649395 IKVPNXGJFIHIMU-UHFFFAOYSA-N 440.290 4.317 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587741223 MJIPLDLANAVIAV-JLCFBVMHSA-N 449.364 4.459 0 1 IIAF Cc1nc(COc2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2)no1 587789594 ACVKPTFSPFNYAY-YBTHPKLGSA-N 432.293 4.482 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)n1nc(C)c(Cl)c1C 587867736 CYDKPRFKCJCEHU-NSHDSACASA-N 427.814 4.341 0 1 IIAF CCc1nc2ccccc2n1CC(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587868464 LVLONQQRMOMOLK-UHFFFAOYSA-N 429.402 4.225 0 1 IIAF CC(C)(C)[C@@]1(CCCCCC(=O)O)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962647000 XKYDOIDBDUOKSJ-XOBRGWDASA-N 431.451 4.461 0 1 IIAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2cccc(F)c2)(c2ccccc2CN2CCC2)N1 962900025 PEVIIDQWHNQEQT-AZGAKELHSA-N 434.486 4.061 0 1 IIAF CNc1ncc([C@]2(CC(=O)Nc3ccccc3)NCCc3c(OC)ccc(Cl)c32)s1 963272303 ZKKCWJLTKYVMNS-QFIPXVFZSA-N 442.972 4.265 0 1 IIAF Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccc(CO)cc2)cc1Cl 1772638078 JQRPZKWFLXTFCQ-UHFFFAOYSA-N 440.352 4.304 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)C1 61936270 OURJOCZTBZEHSC-FQEVSTJZSA-N 437.540 4.202 0 3 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)[C@H]1c1ccc(Cl)cc1 199359608 KHMZNPXDYOCGTR-SFHVURJKSA-N 426.321 4.229 0 3 IIAF Cc1ccc([C@H]2CN3C(=O)CN(C4CCCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2161399 IQSMSZODEQNKIB-JIPXPUAJSA-N 427.548 4.450 0 1 IIAF biogenic CCCN1CCN(c2ncnc3sc(C(=O)Nc4ccc(C)c(F)c4)c(C)c23)CC1 2931465 VWDFXHKECLPUEU-UHFFFAOYSA-N 427.549 4.232 0 1 IIAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCc1ccccc1N 4080296 UTPDFXXEKZYWAI-GGAORHGYSA-N 435.911 4.339 0 1 IIAF COc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(F)c2)cn1 13679743 LUVBXQXGHNHXKY-UHFFFAOYSA-N 432.810 4.270 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(C)c2)[C@@]12C(=O)Nc1ccccc12 34479353 VUTGIDDNIWEICT-MVERNJQCSA-N 428.488 4.310 0 1 IIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC[C@@H]1C(N)=O 34800050 LXTAEWNPSMNHDX-GOSISDBHSA-N 443.910 4.014 0 1 IIAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCCCC2)nn1 70463224 CNJCQTRHYGOMQC-HNNXBMFYSA-N 442.457 4.332 0 1 IIAF C[C@H](Sc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C)C(=O)O 73196070 GNONYCVIRMFUNY-AWEZNQCLSA-N 432.505 4.453 0 1 IIAF COc1ccccc1N1CCN(C[C@H]2COC(c3ccccc3)(c3ccccc3)O2)CC1 73273991 NVQUZQNWBJQXMB-DEOSSOPVSA-N 430.548 4.134 0 1 IIAF Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1)N(C(=O)[C@H]1CCC(=O)N1)c1ccccc1 82055888 QQVCTFVSUFDGLP-RDGATRHJSA-N 441.531 4.295 0 1 IIAF CCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074354 XJSSLJKHAVWGPX-FQEVSTJZSA-N 437.565 4.042 0 1 IIAF CCOC(=O)C(C)(C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 82152134 HBHSJFGBSKLWDC-UHFFFAOYSA-N 439.534 4.306 0 1 IIAF COc1cc(-c2nc(NC[C@@H]3CCCO3)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC 82166927 ZRWLIDUTWOZFDG-INIZCTEOSA-N 440.500 4.032 0 1 IIAF CC(C)CN(C)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccccc1F 82217007 TVCASRMKGWXZIB-UHFFFAOYSA-N 436.487 4.352 0 1 IIAF CO[C@@H]1C(=O)Nc2ccc(/C=C/[C@@]3(C)CCC(=O)[C@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1 84603845 QWVOGENNJWSIPL-JWMJNCAXSA-N 435.520 4.004 0 1 IIAF CCOC(=O)c1cccn1Cc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 95580217 LRGSXMONXVAHSV-UHFFFAOYSA-N 435.568 4.481 0 1 IIAF CCC(CC)(c1ccc(OC[C@@H](O)CO)cc1)c1ccc(OC[C@H](O)C(C)(C)C)cc1 95921186 HPEKDMRENBLBLH-URXFXBBRSA-N 430.585 4.311 0 1 IIAF in-vitro CN1CCN(c2ccc(Nc3nc4c(OCc5cccc(Cl)c5)cccn4n3)cc2)CC1 96169765 HERUJUPVZOCTHE-UHFFFAOYSA-N 448.958 4.457 0 1 IIAF CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(NC(C)=O)cc2C1 96923594 YLNYEYWOWDFGPH-HHHXNRCGSA-N 434.628 4.037 0 1 IIAF CC(C)c1cc(C(=O)Nc2cccc([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)n[nH]1 114344301 TUVCZMWCKOCSGF-AWEZNQCLSA-N 443.511 4.001 0 1 IIAF O=C(CCc1nc2ccccc2s1)N1CCc2ncnc(Cc3ccc(F)cc3)c2C1 145755849 JGNVAVQZDSOAGO-UHFFFAOYSA-N 432.524 4.334 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(Cl)s1 146151069 POUKCXLAUORRHL-DZGCQCFKSA-N 435.977 4.239 0 1 IIAF O=C(CC1CCCC1)N1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 166573200 XLDDOLMOHSLGAW-UHFFFAOYSA-N 432.568 4.463 0 1 IIAF c1cc(C2=NCCN2)ccc1OCCCCCCCCOc1ccc(C2=NCCN2)cc1 207726958 FLNOPLRAXXWXMR-UHFFFAOYSA-N 434.584 4.185 0 1 IIAF COc1cc(-c2csc(NC(=O)c3cccc(OC)c3OC)n2)cc(OC)c1OC 299824206 BHIKSSUXNLNLGE-UHFFFAOYSA-N 430.482 4.105 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(C)c2)[C@]12C(=O)Nc1ccc(F)cc12 299849932 YSEOUPAPFYERDD-UMFSSWHCSA-N 446.478 4.449 0 1 IIAF Cc1ccc(C(=O)NCc2c(C)c(CNC(=O)c3ccc(C)cc3)c3[n+](c2C)CCC3)cc1 473101842 KSWSNPDEPHLKAN-UHFFFAOYSA-O 442.583 4.014 0 1 IIAF C[C@@H](c1nc2c(O)nc(S)nc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200255 WGWBFYZANPVKPI-LBPRGKRZSA-N 447.520 4.289 0 1 IIAF C[C@]1(c2cccc(NC(=O)CCC(=O)O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576829 IMLOJCLRSCBSMF-WIOPSUGQSA-N 447.443 4.073 0 1 IIAF COc1cc2c(cc1OC)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)[C@@H](N=O)C2 587743190 WKDSFZWPWWVOHW-XKXTYICYSA-N 435.293 4.074 0 1 IIAF COc1ccc(C2(c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)CC3(CCC3)C2)cc1 587936654 XPMSILYSFXXTED-UHFFFAOYSA-N 425.554 4.072 0 1 IIAF Cc1nc2scc(C3CC3)n2c1[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962630552 FDNFSXZWLTXIPS-YKSBVNFPSA-N 432.549 4.318 0 1 IIAF C[C@@H]1CN(Cc2ccccc2)CC[C@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N12 962639887 MOYOITAQNRKVOR-UMGVMLDSSA-N 429.564 4.071 0 1 IIAF Cc1ccc([C@@]2(Cn3nc(C)cc3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962972322 UNXBPYBIMQEMJI-AUSIDOKSSA-N 445.897 4.283 0 1 IIAF Cc1cc(F)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)NC(=N)[C@@](C)(F)CC2(F)F)c1 1772576106 JZWNILHOEJVHHZ-RBUKOAKNSA-N 426.389 4.470 0 1 IIAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)Cc3sc(=Nc4ccccc4)[nH]c3[C@H](C)[C@H]2[C@@H]1O 2356311025 BTIMOGDRGBOQII-UGSGGWRCSA-N 439.625 4.276 0 1 IIAF C[C@@H]1CC[C@]2(C)N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](C[C@H](O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@@]2(C)O 2356366143 AZGPMTJYEKEBGD-KQEVTJLWSA-N 445.688 4.068 0 1 IIAF CC1(C)C[C@@H](NC(=O)c2cccs2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 2356811353 BNNRORYFOLCHRO-PLWWPAAYSA-N 432.630 4.217 0 1 IIAF C(=C/c1ccccc1)\CN1CCN([C@@H](c2ccccc2)c2nnnn2C2CCCC2)CC1 72136863 BTOLWTOYFMNOHG-OPATVPMHSA-N 428.584 4.209 0 3 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2F)[C@@H]1c1ccc(Cl)c(Cl)c1 72139685 NEYKQRGXRJLFNL-GOSISDBHSA-N 444.311 4.368 0 3 IIAF COc1ccc(C(=O)[C@]2(C(=O)Nc3cc(C)cc(C)c3)CC(c3ccccn3)=NO2)cc1 203474159 ZVXFGVSRIVYIKX-VWLOTQADSA-N 429.476 4.092 0 3 IIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4206324 IPTMEUGEMNXEDD-YJLNNSPDSA-N 425.287 4.111 0 1 IIAF O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)NC2CCCCCC2)ccc1F 8583189 OGAJDFDTOUWQTL-UHFFFAOYSA-N 426.460 4.357 0 1 IIAF CCCCc1ccc(-c2ccc(CCC[C@@H](P(=O)(O)O)S(=O)(=O)O)cc2)cc1 13746376 OREYYBVIEVJHEQ-FQEVSTJZSA-N 426.471 4.411 0 1 IIAF O=C([C@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 26498035 FUGSLCTZHTWQQU-LJQANCHMSA-N 429.561 4.267 0 1 IIAF NC(=O)c1ccc2[nH]c(-c3ccc(O[C@@H]4CCCN(Cc5ccccc5)C4)cc3)nc2c1 38216367 HXLLSHXMSSCPHS-JOCHJYFZSA-N 426.520 4.372 0 1 IIAF COc1ccccc1CCNC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1ccco1 82216542 YSZNXEZFPYLUCR-UHFFFAOYSA-N 432.480 4.231 0 1 IIAF O=C(CC1CCC1)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636887 QRIQZIGMDGQNHC-GRGXKFILSA-N 425.617 4.484 0 1 IIAF CN1CCC(Nc2ccc3ncc(-c4cc(F)c(Nc5ccccn5)c(F)c4)n3n2)CC1 146124631 SFDUTIATAGIYJH-UHFFFAOYSA-N 435.482 4.319 0 1 IIAF COc1ccc(OC)c(CCNC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)c1 166968430 SACIPZMCZHLEAE-UHFFFAOYSA-N 445.519 4.224 0 1 IIAF COc1ccc(CN2CCN([C@H](c3ccc(OC)cc3)[C@H](O)c3ccccc3)CC2)cc1 169331414 WHOFKIKFAUGCCF-KAYWLYCHSA-N 432.564 4.296 0 1 IIAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCOc3ncc4ccccc4n3)c2)c1 201548072 NOGHNYMKZQHLQH-UHFFFAOYSA-N 440.463 4.121 0 1 IIAF COc1ccc(-c2cn(C)c3cc(S(=O)(=O)Nc4ncns4)ccc23)c(Cl)c1 205424318 IREQBUJZOZCNNO-UHFFFAOYSA-N 434.930 4.160 0 1 IIAF CS/C=C/C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)C=C(C)C 238736675 RBUVKRZKGWXLIK-DLPCIYJJSA-N 444.505 4.303 0 1 IIAF COc1cc(OC)c2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)[nH]c2c1 587006370 LXVIRODCJUWTGE-UHFFFAOYSA-N 440.297 4.220 0 1 IIAF COc1cc2c3c(c1)O[C@@](CSc1nnc(S)s1)(c1ccccc1)[C@@H](C2)C3=O 587454071 URGFTRXPXFEPDK-XOBRGWDASA-N 428.560 4.271 0 1 IIAF C[C@@]1(c2cccc(NC(=O)CCC(=O)O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576826 IMLOJCLRSCBSMF-DHLKQENFSA-N 447.443 4.073 0 1 IIAF CCOC(=O)[C@@]1(c2cc(C)c(OC)c(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595257 QMBWTDDFIBCOAD-RLWLMLJZSA-N 448.471 4.438 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CC[C@H]2F)N1 587737894 IBZAVGWNQGXLEN-CYXMAGCYSA-N 431.321 4.297 0 1 IIAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cccn1 587759456 LAHNMDLCUIXQNW-YEJXKQKISA-N 430.321 4.465 0 1 IIAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCOCC1 587771850 GIVFYTCAQLWKBE-JLCFBVMHSA-N 449.364 4.053 0 1 IIAF CCOC(=O)COc1ccccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587795249 RBHDIBDUAHBTTC-YEJXKQKISA-N 436.321 4.328 0 1 IIAF COC(=O)/C=C/[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587808393 NNGREHKEXRDDHQ-IPMSSSIYSA-N 434.305 4.104 0 1 IIAF C[C@@H]1CCCCN1CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1 653729267 VHPZJMCVYDYFKR-WZONZLPQSA-N 429.520 4.345 0 1 IIAF Cc1cnc(-n2cccc2[C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)s1 962702035 KYYMJJMPJZGRNJ-GDBMZVCRSA-N 425.407 4.088 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(Br)nc2)N1 963169097 GWZSZTZNRYSPAQ-HZMBPMFUSA-N 435.627 4.205 0 1 IIAF O=C([C@@H]1CCCN(c2ccc3nc(-c4coc(-c5ccccc5)n4)[nH]c3n2)C1)N1CCCC1 1772570630 XVJCRJKUDFAPOW-GOSISDBHSA-N 442.523 4.119 0 1 IIAF O=C(NC1CCN(c2nccc(Nc3ccc(F)cc3)n2)CC1)c1cccc(Cl)c1 1857752444 YQFJRMVRWNKRKP-UHFFFAOYSA-N 425.895 4.412 0 1 IIAF CC(=O)C[C@@H]1OC(=O)C2=C1[C@H](C=COC(=O)C=C(C)C)[C@@]1(C)CC[C@H](C(C)(C)O)[C@H]2C1 2356486299 MVUDXFSQXGOIMY-YSJGOQGASA-N 430.541 4.034 0 1 IIAF CC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)c1csnn1)c1cccc2ccccc12 12870679 WWRKNVHCWFHLFP-NRFANRHFSA-N 445.548 4.389 0 3 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 768569 SWNPCVSGMASGNT-LIUKBUMOSA-N 438.330 4.291 0 1 IIAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296458 CGDDSHZDVKMOFA-FMEYXAORSA-N 425.287 4.111 0 1 IIAF C[C@@H](CN1CCCC1)NC[C@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72182207 GPJLRDHKCWINTI-LRDDRELGSA-N 435.412 4.380 0 1 IIAF c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5[nH]4)o3)[nH]c2cc1C1=NCCN1 103251463 DMSGAFALTAXISZ-UHFFFAOYSA-N 434.503 4.276 0 1 IIAF O=C1CCCC2=C1[C@@H](c1ccncc1Br)N=C(Nc1nc3ccccc3o1)N2 139364706 VAQKTRLQSBTELM-GOSISDBHSA-N 438.285 4.105 0 1 IIAF C[C@@H]1[C@H](N)CCCN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12 142918490 UOMPPOVQMYNXST-RDTXWAMCSA-N 435.482 4.129 0 1 IIAF CC1=Nc2ccnn2[C@H](c2cc(C)cc(C)c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720871 POJVNOMTPKUCLF-JWQCQUIFSA-N 445.542 4.299 0 1 IIAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 586940804 GMUWXPHHLBGGIT-YPKPFQOOSA-N 431.517 4.193 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1 587041802 GKLXHERLYIVTRH-HXUWFJFHSA-N 437.500 4.174 0 1 IIAF Cc1csc([C@](O)(Cc2nc3c(Br)cnc(Cl)c3[nH]2)C(F)(F)F)n1 587094384 QYDIHAFAIPFTCV-GFCCVEGCSA-N 441.660 4.131 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c(C[C@@H](N)c3ccc(Br)cc3F)nc2c1 587142561 FJUBALXBMVIJKO-CYBMUJFWSA-N 426.673 4.147 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1ccc3c(c1)C(C)(C)C(=O)N3)CC2=O 587482827 JRHGRTPGOCKHDE-RUZDIDTESA-N 437.492 4.300 0 1 IIAF Cc1cc(Br)cc2c1N(C)C(=O)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587496572 INWLTGCSDZGNOI-QFIPXVFZSA-N 426.310 4.473 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(OC(F)(F)F)ccc12 587553090 DRFUZQMLUMOHQM-UWJYYQICSA-N 443.333 4.100 0 1 IIAF COc1ccccc1-c1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)n[nH]1 587661645 QHQUXOXUQAELJP-UHFFFAOYSA-N 440.434 4.290 0 1 IIAF Cc1c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)nnn1Cc1ccccc1 587757683 HLYUMMMVXJUNSH-ZSEKCTLFSA-N 429.337 4.334 0 1 IIAF COc1ccc2c(c1I)CCC[C@]21NCCc2cc(C)c(F)cc21 962299483 NYHMEKISPUPZAS-FQEVSTJZSA-N 437.296 4.473 0 1 IIAF COc1ccc([C@@]2(CCCCCCC(=O)O)NCCc3c2c(C(C)C)nn3C)cc1OC 962916635 COZUCXAXHSWPHE-RUZDIDTESA-N 443.588 4.375 0 1 IIAF COc1cccc(OC)c1OCCNC[C@@H]1OCCOC1(c1ccccc1)c1ccccc1 1857583747 CXYPQOXXOHFDSI-VWLOTQADSA-N 449.547 4.031 0 1 IIAF C[C@@H]1CC[C@H]([C@@H]2CO[C@@]3(C)[C@H]4C[C@@H]5[C@@H](CC(=O)[C@@H]6C[C@H](O)CC[C@@]65C)[C@H]4CC[C@H]23)NC1 2356497018 WNHCJRVFZNWDLJ-UKHXBUMASA-N 429.645 4.198 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C[C@@H]2CC[C@H](OC(=O)C(C)C)[C@H](C(=O)O)[C@]21C 2356590168 FQWWVFXVGRJJTK-COCHSABPSA-N 432.513 4.380 0 1 IIAF C[C@@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@]2(O)C1 2356662652 AJHVXDUWQGSHRL-DGYBKPLXSA-N 428.661 4.224 0 1 IIAF CO[C@@H]1C=CC=CC=CC[C@H](O)[C@@H](C)[C@@H](O)C(C)=CCCc2cc(O)cc(c2)NC(=O)C1 2356700524 RRGRSZXGHYXFPP-BDNJEWPKSA-N 441.568 4.045 0 1 IIAF CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)SC[C@@H](N)C(=O)O 2356825847 HUHAANSJHKXOQG-GFCCVEGCSA-N 429.753 4.003 0 1 IIAF O=C(Cc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3C=Cc3cccnc32)CC1 13778916 HFBJEKBQAXQLBD-VWLOTQADSA-N 430.939 4.090 0 1 IIAF COc1ccc(CN(CCN2CCN(C/C=C/c3ccccc3)CC2)c2ccccn2)cc1 22925680 MHMSJQGEVKUFEQ-JXMROGBWSA-N 442.607 4.428 0 1 IIAF CS(=O)(=O)N1C[C@H](COc2ccc(Cl)cc2)O[C@@H]1c1ccc(Cl)c(Cl)c1 27522661 BGQHPDFLQONZCT-RHSMWYFYSA-N 436.744 4.385 0 1 IIAF COc1ccc([C@H]2Sc3c(ccc(Cl)c3Cl)N(CCN(C)C)C(=O)[C@H]2O)cc1 27732675 IJGMQGJBRDNOQJ-ZWKOTPCHSA-N 441.380 4.105 0 1 IIAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCc1ccccn1 28525661 HUEZAYQWEHAOOR-JCISHKRCSA-N 428.536 4.010 0 1 IIAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3cc(Cl)ccc23)cc1 29060010 OXJNPSXOCUYXDJ-MRXNPFEDSA-N 442.850 4.338 0 1 IIAF O=C(CNC(=O)c1ccc(F)cc1)N[C@@H](c1ccccc1)c1cccc(C(F)(F)F)c1 40405773 RFDAXGBKSBMVFF-NRFANRHFSA-N 430.401 4.480 0 1 IIAF CN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1 53184745 NUGHKDSVAMDXTJ-UHFFFAOYSA-N 434.494 4.253 0 1 IIAF COC(=O)O[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 53313673 UFXFNZARBVEPIX-INIZCTEOSA-N 432.494 4.232 0 1 IIAF CCCCOCCOC(=O)[C@@H](NC(=O)c1csc(-c2ccccc2OCC)n1)C(C)C 82070418 AVWIXUPBQBQIOL-FQEVSTJZSA-N 448.585 4.323 0 1 IIAF Fc1ccc(CCNc2ncnc3c2nc(-c2cccnc2)n3CCc2ccccn2)cc1 82187229 YUWCYCRJQBPKIU-UHFFFAOYSA-N 439.498 4.320 0 1 IIAF CCOc1cc(O[C@@H]2CCNC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84616695 GFFIRXPJEGCULG-MRXNPFEDSA-N 440.569 4.234 0 1 IIAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95875676 UBLQUSVAZIDIFU-TWJOJJKGSA-N 442.563 4.205 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(CCCO)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O 103252472 SECCFCCJTJUCPJ-XXOXGGEOSA-N 447.619 4.396 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@H]1CCCN1CC2 113109771 RFJUXBUIRGNEFA-HSZRJFAPSA-N 444.510 4.135 0 1 IIAF CN1CCN(Cc2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)CC1=O 145568489 WUKMYYQBWDNDPQ-NRFANRHFSA-N 435.549 4.276 0 1 IIAF CCSCCOC(=O)C1=C(C)N=C2CCCC(=O)[C@H]2[C@H]1c1coc2ccccc2c1=O 169686971 OGIQWCXEXQOGBR-VXKWHMMOSA-N 439.533 4.271 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cc(F)c(-c2cnn(C)c2)cc1F 221909957 PRQTXEWKEGXZSP-OAVHHTNSSA-N 446.433 4.012 0 1 IIAF Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3C(=O)N3CCOCC3)cc2F)cn1 224743984 ODGJTLQCVRVSBY-UHFFFAOYSA-N 446.404 4.023 0 1 IIAF COC(=O)c1ccnc2[nH]c(-c3sc(SC)c(S(=O)(=O)C(C)C)c3Cl)nc12 586920759 XQWOHMIEXXRNEH-UHFFFAOYSA-N 445.975 4.030 0 1 IIAF O=C(O)/C=C/C(=O)Nc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586987699 QVQIHDORXTYSKP-VAWYXSNFSA-N 436.423 4.398 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(O[C@@H](C(=O)O)c4ccccc4)c1)[C@@H](C2)C3=O 587439991 MYDOIFCNEQGMAX-RIEVBORMSA-N 446.455 4.397 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCC(=O)N1CCCC1 587591952 GSMGXPMDRKXXED-ZEQKJWHPSA-N 445.471 4.096 0 1 IIAF Cc1c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)nnn1Cc1ccccc1 587760297 OWOKYVNLJOEJTG-ZSEKCTLFSA-N 429.337 4.334 0 1 IIAF CCOC(=O)C1CCN(C(C)(C)[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587769737 PNKSFRBPHFRMKG-DJJJIMSYSA-N 441.385 4.217 0 1 IIAF CCOC(=O)COc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587797958 WRZKQKBJGPMFHH-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(-c2ccccn2)nc(C)c1C 587867793 BJGSUTQQFFURKD-UHFFFAOYSA-N 426.402 4.431 0 1 IIAF CO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 621472553 BRHOFXMMNKJHFX-NNWMPZTLSA-N 434.521 4.354 0 1 IIAF O=C(Nc1ccc(Cl)cc1)[C@@H]1CN(C(=O)c2cccc(-n3cccn3)c2)CC(F)(F)C1 1772584467 OXRQMERATJJKGT-INIZCTEOSA-N 444.869 4.262 0 1 IIAF COc1cc2nc(Cl)nc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2cc1OC 1772607985 WZCFISNWMMNZRZ-UHFFFAOYSA-N 447.822 4.120 0 1 IIAF COc1ccc(Cn2c(=O)c(C(=O)NCCCc3ccccc3)cc3c(N)cccc32)cc1 1772654244 IIODHAULYVBJJR-UHFFFAOYSA-N 441.531 4.003 0 1 IIAF C[C@H]1CC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C[C@H](C)O1 1772655425 YJQYKCOMUJMJND-QWRGUYRKSA-N 433.958 4.352 0 1 IIAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C(C)(C)C)[C@@H]2c2ccc(F)cc2)c1 1857621110 MLUAFFWDAMQMEX-SFTDATJTSA-N 434.515 4.277 0 1 IIAF COC(=O)[C@]1(O)C[C@@H](c2ccccc2)[C@@H](C(=O)c2ccc(Cl)cc2)N1c1ccccc1 263590388 XDMVITRJVPMTHA-WRALFONMSA-N 435.907 4.447 0 3 IIAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764823 SQNWIJPVWLTPDH-GMAHTHKFSA-N 436.552 4.246 0 1 IIAF CCOC(=O)[C@@]1(Cc2ccccc2)CCN(C(=O)c2ccccc2)[C@H]2[C@@H]1C2(Cl)Cl 6040982 RCYHPNSOHVPTPQ-CNNODRBYSA-N 432.347 4.497 0 1 IIAF Cn1ccnc1[C@@H]1CCCCN1C(=O)CN1Cc2ccccc2O[C@H](c2ccccc2F)C1 12128727 BATCEDCAJFGOCP-UPVQGACJSA-N 448.542 4.249 0 1 IIAF CCCCc1nn2cc(CC)nc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13825693 UXMZMKHEVDCAPC-UHFFFAOYSA-N 426.528 4.331 0 1 IIAF COc1ccc(CN2CCC(NC(=O)c3cc(Cl)cnc3NCC(C)C)CC2)cc1F 28525979 NSEXQYXQGOAKST-UHFFFAOYSA-N 448.970 4.345 0 1 IIAF CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)c(F)c2)c1)C(=O)O 28569401 SSDRFTJAKXCHTF-ZDUSSCGKSA-N 427.394 4.436 0 1 IIAF O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)C1=C[C@H](F)C[C@H](N2CCOCC2)C1 33295975 YQJVDUKATDECHF-AZUAARDMSA-N 445.922 4.012 0 1 IIAF in-vitro O=C(NCc1ccccc1)O[C@H]1CNCC[C@@H]1c1ccc([C@@H](O)Cc2ccccc2)cc1 45167273 SQXSBOVBWPUTKN-ZNZIZOMTSA-N 430.548 4.335 0 1 IIAF Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCC1 45261660 NTNOFWTZPPUTET-UHFFFAOYSA-N 425.920 4.469 0 1 IIAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCc3ccccc3C)ncnc21 82180417 GVCOYOXFBPORHF-IBGZPJMESA-N 442.567 4.229 0 1 IIAF COc1ccc(CN(C)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O)cc1OC 84705837 WNCCXPHAUXYECH-UHFFFAOYSA-N 445.519 4.457 0 1 IIAF COc1cccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3Cc2ccccc2Cl)c1 95894679 WOAUBZGAPTUEMV-SDHSZQHLSA-N 448.950 4.338 0 1 IIAF CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@H]1c1ccccc1)C(Nc1ncnc3ccccc13)=NC2 96172515 YEFIIJJWMBEFAK-AVRDEDQJSA-N 438.535 4.110 0 1 IIAF COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(NC(=O)C5CCOCC5)ccc4c3c2)c1 113203876 PWEPWMLHOYLQNO-UHFFFAOYSA-N 443.503 4.461 0 1 IIAF Cc1cnc(Nc2cccc(F)c2C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693428 XDISCBOFAOBSLP-JOCHJYFZSA-N 445.498 4.435 0 1 IIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1 299876067 DZWMFPXTJWVGDC-UGALGWNMSA-N 445.512 4.011 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C3(c4ccccc4O)CC3)[nH]c2c1 586897197 UEIGFJTXTIVBGA-UHFFFAOYSA-N 435.505 4.158 0 1 IIAF CCOC(=O)c1ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2c1 586958572 GQTZCDIDMVFBQW-AREMUKBSSA-N 435.343 4.243 0 1 IIAF CCOC(=O)c1ccc2[nH]c(-c3c(I)cnn3[C@@H](C)CC)nc2c1 587181026 LNUOFUNARDTUFC-JTQLQIEISA-N 438.269 4.179 0 1 IIAF C[C@@]1(c2ncc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587323493 KRADMBYYURIJGI-FXAWDEMLSA-N 429.245 4.358 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442323 JVCFUXBNVGYGMG-ZBLYBZFDSA-N 442.467 4.137 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1C[C@H]2COC[C@@H](C1)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587507131 ARBIQQGNTSKCDT-BWGCPIJSSA-N 427.541 4.219 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1sc(N2CCOCC2)nc1Cl 587612620 MFGZRJXVCIMLPZ-MAUKXSAKSA-N 444.896 4.042 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(=O)n3c4c(cccc24)CCC3)N1 587791438 MCIYUQMVOSLRMJ-LAJNKCICSA-N 427.317 4.473 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OCC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587800027 DSGVXSSXALTOLW-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF FC(F)(F)c1ccc2c(c1)C1(CCOCC1)CN[C@@H]2c1cccc(N2CCOCC2)c1 962962527 WAEWCHLEAZNOIK-JOCHJYFZSA-N 432.486 4.283 0 1 IIAF Cc1cccc([C@]2(C[C@@H]3CCCC[C@H]3C(=O)O)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963511517 UANUEIGQTSGUQO-IYDABDQYSA-N 437.536 4.133 0 1 IIAF O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)cn2)cc1 1772576491 CAFFWQYCAUHNHN-NRFANRHFSA-N 430.464 4.082 0 1 IIAF CC1(C)CN(c2ccc3cccc(Cl)c3n2)CC[C@@H]1C(=O)N[C@H]1CC[C@@H](CO)CC1 1772578902 FSHAZAGZDCHQMH-NZSAHSFTSA-N 429.992 4.408 0 1 IIAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2cccc(OC)c2OC)C(=O)OC)cc1 1772630940 KTGXYGKIZGVGME-UZUQRXQVSA-N 443.540 4.092 0 1 IIAF CC(=O)Nc1ccc(-c2cc(C(=O)NCCN(C)C)c3ccc4c(c3n2)CCCC4)cc1 1857592300 MZYXKQCBKJEWEH-UHFFFAOYSA-N 430.552 4.030 0 1 IIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc([C@@H](O)C(F)(F)CO)cc21 1857607654 YOMSRBKXSSHNSH-JOCHJYFZSA-N 438.474 4.001 0 1 IIAF CC(=O)O[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCC(C)(C)N5O 2356582696 UESFYAABWVZXOY-ZLJUMKIHSA-N 435.605 4.128 0 1 IIAF CCCNC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1ccc2ccccc2n1 36389074 OYAQCSCEQKKSIL-FQEVSTJZSA-N 429.442 4.121 0 3 IIAF Cn1nc(C2CC2)cc1NC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61907208 WNDGASJUFXRHDI-SANMLTNESA-N 428.536 4.137 0 3 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCCOC 4153355 ICGPRISAFAOCAO-CTNGQTDRSA-N 434.895 4.122 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216373 AWCBUNNTSMNMMP-ZLGUVYLKSA-N 437.943 4.230 0 1 IIAF COc1ccc(OC)c(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)c1 13725239 IWEHBWQRQSXYND-UHFFFAOYSA-N 427.545 4.280 0 1 IIAF O=C1N(CCCCN2CCN(c3nsc4ccccc34)CC2)CSC12CCCCC2 13759403 FDCGBFBTTMQKRK-UHFFFAOYSA-N 444.670 4.434 0 1 IIAF CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)C[P@@](C)(=O)O)C(=O)Nc1ccccc1 13902674 HLTKMJZXSYKWCY-IRLDBZIGSA-N 444.512 4.305 0 1 IIAF O=C(O)C[C@H](c1ccccn1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 28474605 IETWETOHQHTRGK-XMMPIXPASA-N 442.519 4.475 0 1 IIAF CN1C(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)c2cc(Cl)ccc21 40556588 HQEFBWWCWJXPTP-FQEVSTJZSA-N 434.879 4.023 0 1 IIAF CC(=O)N[C@H](c1ccccc1)[C@@H]1CCCN(C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 40862680 HRKBVOQGZXOVOY-SHQCIBLASA-N 447.623 4.497 0 1 IIAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@@H]1c1ccccc1Cl 40873592 FKMJBQGBDGNAAN-RTBURBONSA-N 439.968 4.291 0 1 IIAF O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1)c1cc2ccccc2cn1 71334547 PONGKHOLWPYPRU-DEOSSOPVSA-N 426.472 4.025 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](N5CCCC5)CC[C@@]43C)[C@@H]1C[C@H](N1CCOCC1)[C@@H]2O 73242669 ZFHSASAJJFJGCN-XTZJLTRESA-N 428.661 4.085 0 1 IIAF CC(C)Cc1nc2c(NCCCc3ccccc3)ncnc2n1CCCN1CCCC1=O 82179983 GZUIJWJMGLOSBZ-UHFFFAOYSA-N 434.588 4.082 0 1 IIAF COc1cccc([C@@H](CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2c(O)cc(OC)cc2OC)c1 95580999 AXRPHVYDKCROJC-LLGFUMIMSA-N 427.541 4.445 0 1 IIAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)c4cccnc4)C[C@H]23)cc1 95874722 MNVKTPNSCZKPGU-PFBJBMPXSA-N 441.575 4.122 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@H]1[C@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 95912253 FBBNBCYJERUAGT-VXGMPZRRSA-N 431.661 4.338 0 1 IIAF biogenic,in-vitro O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1CCN1CCC(c2c[nH]c3ccccc23)CC1 96909352 XTLXHNSZJUTART-OAQYLSRUSA-N 440.547 4.371 0 1 IIAF COc1ccc([C@H]2/C(=C(\O)OC3CCCCC3)C(C)=Nc3nnnn32)cc1Br 103531638 YRPVLGQKHIQPKU-HVESIFNPSA-N 448.321 4.259 0 1 IIAF CCOC(=O)COc1cccc2ccc(Cc3cncc4cc(OC)c(OC)cc34)nc12 145082234 RDBLVTMTIJBORU-UHFFFAOYSA-N 432.476 4.333 0 1 IIAF COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@H]1c1ccc2c(c1)OCO2 169687405 MTYQWOSRQIXXCE-BJKOFHAPSA-N 432.476 4.244 0 1 IIAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H]4CN(C(=O)C5CC(O)C5)C[C@@H]4C3)cc12 226063634 IHAAVQUGRHJGAJ-ISXWCOSWSA-N 447.510 4.010 0 1 IIAF CO[C@H]1N(C(C)=O)[C@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]321 238731795 UZVGFXNDYQNJCY-NGRDDSGRSA-N 428.617 4.273 0 1 IIAF O=C1COc2cc3[nH]c(-c4ccc(=O)n(Cc5ccc(Cl)cc5Cl)c4)nc3cc2N1 587053429 CDMVMLQKZNZIOZ-UHFFFAOYSA-N 441.274 4.078 0 1 IIAF Cc1cc(Br)cc2nc([C@@H](C)n3ncc(I)c3C)[nH]c12 587182919 UHCURRQXNBDVMY-SECBINFHSA-N 445.102 4.353 0 1 IIAF COC(=O)c1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1OC 587183524 XFJZGXDDQKXWIH-UHFFFAOYSA-N 442.640 4.283 0 1 IIAF C[C@]1(c2ccc(N3CCOCC3)c(N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344327 NKGGPTGYRFOUJV-AZGAKELHSA-N 448.494 4.224 0 1 IIAF CCOC(=O)C[C@]1(c2cc(F)ccc2Br)CC(=O)c2cc(C)cc(N)c2O1 587384870 KDUVFUGOJLMGBS-FQEVSTJZSA-N 436.277 4.293 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(O[C@@H](C)C(=O)N(C)C)c(OCC)c1)CC2=O 587466785 BCXRGLVUOSHYEI-OYHNWAKOSA-N 441.524 4.305 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1cccnc1)CC2=O 587470015 KNMKANRITPQHAU-VGOFRKELSA-N 440.540 4.457 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1nc(-c3cccnc3)ncc12 587587279 NJBFCRMOOVYKLZ-NVQXNPDNSA-N 437.455 4.438 0 1 IIAF CCOC(=O)C(=O)c1c(-c2cc(Cl)ccc2Cl)[nH]c2ccc(S(C)(=O)=O)cc12 587648621 COYGREBXOLZWOX-UHFFFAOYSA-N 440.304 4.291 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587741225 MJIPLDLANAVIAV-PEBXRYMYSA-N 449.364 4.459 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587770660 DNQDVBLZKSHCGF-PGEOCGHKSA-N 425.342 4.205 0 1 IIAF O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)[C@H]1CC[C@@H](c2ccccn2)NC1=O 618013152 JPHJSKSNDQJXIN-OTPAQWSUSA-N 438.531 4.079 0 1 IIAF CN(C)[C@@]12C[C@H](c3ccccc3)[C@@H](CN(C(=O)CN3CCCC3)C1)[C@H](c1ccccc1)C2 653890184 BBKMMHXZOUKWQK-JHJUWNJASA-N 431.624 4.202 0 1 IIAF CCOC(=O)[C@H]1CN(c2ccccc2)CC[C@@]12c1ccsc1CCN2Cc1cccn1C 962373384 LMNZGGMSEOMQBS-ZEQKJWHPSA-N 449.620 4.430 0 1 IIAF COc1ccc2c(c1OC)[C@]1(C(=O)c3cc(O)ccc3O[C@@H]1c1ccccc1)N(C)[C@H](C)C2 962629701 IFFBDBWCFKYVRF-GUYXYOOLSA-N 445.515 4.498 0 1 IIAF CCOC(=O)N[C@H](c1ccccc1F)[C@@H]1CCCC[C@]12NCCc1nc3ccccn3c12 962987234 VMTJLYLQGRUEMC-FKRCVWNDSA-N 436.531 4.492 0 1 IIAF CCn1c(=O)n([C@@H]2CCN(C[C@@H]3CCC[C@@H]4CCCC[C@H]43)C[C@H]2CO)c2ccccc21 1857556353 JMVNKFRXSAUTBR-IACLWVNRSA-N 425.617 4.285 0 1 IIAF COC(=O)C[C@]12CCCN3CC[C@]4(c5ccccc5N(C(=O)c5ccccc5)[C@@H]4CC1)[C@@H]32 2356450172 KBYSLFAJKDGRQX-LHIMOPHOSA-N 430.548 4.165 0 1 IIAF C[C@H](C(=O)O)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@@H]2C[C@H](O)CC[C@@]21C 2356551267 XKZGVUXZVXHEQV-UOGSMNBRSA-N 448.644 4.107 0 1 IIAF COC1=C(C(C)C)CCC=C(C)[C@@H]2O[C@](C)(O)[C@@H]3C(=O)OC(=C(C)CC[C@@H](C)OC1=O)[C@H]23 2356597641 PEXHFEGDQPVGAS-NFONGOJRSA-N 448.556 4.165 0 1 IIAF COc1c(Cl)c(C)c(Cl)c(O)c1[C@@H]1c2c(C=O)c(O)cc(O)c2C[C@H]1C(C)(C)O 2356846591 OOQNLQGTYGGEEP-ABAIWWIYSA-N 441.307 4.315 0 1 IIAF COc1cc(O)c([C@H](CC(=O)N2CCC[C@H](C)C2)c2ccc(N(C)C)cc2)c(OC)c1 13661399 MVFLPQZBOFZKPK-LAUBAEHRSA-N 426.557 4.256 0 3 IIAF COc1ccccc1[C@@H]1CN2C(=O)CN(CCC(C)C)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2129827 LERKZOXVLQGUEF-CCLHPLFOSA-N 445.563 4.254 0 1 IIAF biogenic CC(C)(CO)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4296369 NQDRANCJYOFERL-PKOBYXMFSA-N 439.314 4.359 0 1 IIAF CC[C@H](/C=C/C(=O)OCCN(C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 13780626 IJRWRMFNPYXLPH-JRBLGTLDSA-N 433.633 4.236 0 1 IIAF O=C1N(CC2CC2)[C@H]([C@@H](F)Cc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1 13782657 QVZZPHLKLCSRAI-QUMGSSFMSA-N 436.571 4.466 0 1 IIAF COc1cc2ncnc(Nc3ccc(I)cc3F)c2cc1OC 13803317 KEARPGNXFPCRCY-UHFFFAOYSA-N 425.201 4.134 0 1 IIAF CCOC(=O)[C@H](Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)NC(C)=O 28708242 NUOJNQABPUSOIR-DEOSSOPVSA-N 444.531 4.484 0 1 IIAF CCC(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1 28967624 HSEWZEAKIXLEPL-UHFFFAOYSA-N 432.549 4.318 0 1 IIAF CCCCc1nc([C@@H](O)c2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n(CCCC)n1 36222101 NOVUMUDDZMIRDN-QFIPXVFZSA-N 431.544 4.350 0 1 IIAF CC(C)(C)n1ncc(OCc2nnc(-c3ccc(Br)cc3)o2)c(Cl)c1=O 36426091 ZAZAPEMUOUEMIP-UHFFFAOYSA-N 439.697 4.043 0 1 IIAF N=C(N)N1CCC[C@@H](C(=O)Nc2cccc(OCc3ccc(-c4ccccc4)cc3)c2)C1 40951886 VWMGTUPGKZBWFL-JOCHJYFZSA-N 428.536 4.477 0 1 IIAF Nc1cc(OS(=O)(=O)c2ccccc2Cl)nc(SCc2ccccc2Cl)n1 43019182 DKLPBCKRDFPDJB-UHFFFAOYSA-N 442.349 4.426 0 1 IIAF CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1-2 43060605 GNXIOJLJGPGRBY-UHFFFAOYSA-N 441.434 4.039 0 1 IIAF Cc1cccc2cc(C(=O)Nc3ccccc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)[nH]c12 45300824 BDMGBGKHOMXWFN-QFIPXVFZSA-N 441.487 4.154 0 1 IIAF COc1ccc(CCc2cn(Cc3ccccc3)c3nc(N)nc(C)c23)c(OC)c1OC 72175705 SYSOOGNXOIZVRB-UHFFFAOYSA-N 432.524 4.181 0 1 IIAF COCCNc1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2ccccc2)n1 82132704 JWSFZNGRYOJNHR-UHFFFAOYSA-N 430.430 4.151 0 1 IIAF Fc1cccc(CNc2ncnc3c2nc(-c2cccnc2)n3CCc2ccccn2)c1 82181560 YUZHSMVQWGECOD-UHFFFAOYSA-N 425.471 4.277 0 1 IIAF O=C(CCCc1ccc(F)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1 96931961 YTJAZBYDHBFZDY-DEOSSOPVSA-N 444.510 4.391 0 1 IIAF O=c1ccc(-c2ccc(Cl)cc2)nn1CCN1CCN(c2ccc(Cl)cc2)CC1 103198033 SWKWENRGTATKFX-UHFFFAOYSA-N 429.351 4.039 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(CC(=O)O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O 103252467 NVZDYFIEDLSTLQ-PDTAGOTGSA-N 447.575 4.098 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(C)cc2)[C@@]12C(=O)Nc1ccccc12 169324642 YDIIWILSHFBNBM-JCYRPKCISA-N 428.488 4.310 0 1 IIAF O=C(NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1)[C@@H]1CCCN1 169710725 UNNOWBXOOWALTI-SFTDATJTSA-N 435.549 4.370 0 1 IIAF CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CC[C@@H](OC(=O)CC(C)C)[C@](C)(CO)[C@@H]2[C@H](O)C1 197240731 CQTKWQDEZZEHSS-BQXKMWGNSA-N 436.589 4.251 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc(C)cc2)[C@]12C(=O)Nc1ccccc12 215560313 YDIIWILSHFBNBM-FXSPECFOSA-N 428.488 4.310 0 1 IIAF NC(=O)c1ccccc1OCCCNCCc1cn(Cc2ccccc2)c2ccccc12 299855339 AXEPKFMEASEADG-UHFFFAOYSA-N 427.548 4.390 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc4c(cc3[nH]2)OCO4)c1 587051643 ZYJQGVBOIGZEIC-SREVYHEPSA-N 426.860 4.336 0 1 IIAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587202562 JOHGDUJPXAHYHN-CQSZACIVSA-N 425.338 4.163 0 1 IIAF COC(=O)c1ccc(COc2ccc([C@@]3(C)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2)o1 587455306 LWXKJVDKDJJDHN-KBMIEXCESA-N 434.444 4.317 0 1 IIAF CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514350 NVOLTSZPINDROI-WMFZAQHTSA-N 426.557 4.356 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(I)o1 587567543 DHXPDBCBFSYQRU-QAPCUYQASA-N 434.185 4.293 0 1 IIAF CCOC(=O)Cc1cccc(CC[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587597205 QAZOVXMDKPGYQX-ZJSXRUAMSA-N 432.472 4.461 0 1 IIAF O=C(c1cc(Br)c(Br)s1)n1ncc2ccc(Cl)cc2c1=O 587653810 LODDUHFMAZAYFF-UHFFFAOYSA-N 448.523 4.325 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc(F)c(F)c2)(C(=O)O)N1 587724486 IMJCUGKXMVGTNK-POLIQGOBSA-N 426.232 4.394 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCN2C(=O)c3ccccc3C2=O)N1 587762543 SVATVLDDKSCKSL-XMHCIUCPSA-N 445.332 4.414 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C(=O)Nc1ccc(OC)cc1 587864806 QEOCOITTZHKAFB-UHFFFAOYSA-N 433.386 4.255 0 1 IIAF Cc1cc(C)cc([C@@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962718023 YEIZLAPIGAEXSU-WIYYLYMNSA-N 439.405 4.169 0 1 IIAF CC(C)c1nn(C)c2c1[C@](c1cccc(CN3CCOCC3)c1)(C1CCCCC1)NCC2 962922967 SUEVURFDCFDXCW-HHHXNRCGSA-N 436.644 4.345 0 1 IIAF CCn1cc([C@@]2(C(F)F)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(C)n1 962946791 ASWCJDKFTCHYDQ-FQEVSTJZSA-N 429.433 4.390 0 1 IIAF O=C(NCc1ccncc1)c1cc([C@]2(C3CC3)c3ccc(F)cc3C[C@H]3CCCN32)c[nH]1 963103269 KXWBFHGLICARDG-ATIYNZHBSA-N 430.527 4.153 0 1 IIAF O=C(CNC(=O)c1ccc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12 1772573087 QUUIVULARNXZJT-UHFFFAOYSA-N 436.515 4.405 0 1 IIAF COc1cc2nccc(Oc3ccc(NC(=O)Cc4cnn(C(C)C)c4)nc3)c2cc1OC 1857640706 MHOQZCYXOMPSTF-UHFFFAOYSA-N 447.495 4.398 0 1 IIAF CN(C)CCN(Cc1ccccc1)[C@@H](c1cc2ccccc2o1)c1nnnn1C(C)(C)C 95567157 AVSIKFNUKOTRAV-QHCPKHFHSA-N 432.572 4.328 0 3 IIAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NCC(C)C)cc1 774427 IHCNBJNQWQCULU-UHFFFAOYSA-N 440.496 4.429 0 1 IIAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)cc1OC 776826 LVUTWFQWFHYOKX-IFXJQAMLSA-N 442.487 4.302 0 1 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)NCCc2ccccc2F)cc1 4075620 VMJCCOPCZIBMJN-NOZRDPDXSA-N 431.511 4.342 0 1 IIAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccccc1 4075928 FGNCEURNHIFZGF-ILBGXUMGSA-N 429.520 4.169 0 1 IIAF Cc1nccn1-c1ccc(COc2cc(F)cc(C3([S@@](C)=O)CCOCC3)c2)cc1 13559339 FPDSXNHWRBTRHB-PMERELPUSA-N 428.529 4.283 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1 29570583 JHHZKKVMHFMOCZ-DENIHFKCSA-N 440.565 4.042 0 1 IIAF COc1ccc2nc3sc(C(=O)N4CCN(c5ccccc5OC)CC4)cc3cc2c1 34855120 VYQJMJNFPRJONJ-UHFFFAOYSA-N 433.533 4.429 0 1 IIAF COc1ccncc1-c1ccc2c(=O)c(-c3ccc(N4CC[C@H](N(C)C)C4)nc3)coc2c1 36351584 GOBMQLOIUCACAA-IBGZPJMESA-N 442.519 4.066 0 1 IIAF CCc1c2c(OC)c(OC)cc(Br)c2cc2[n+]1CCc1cc3c(cc1-2)OCO3 39070770 CQCATAMJAYJADC-UHFFFAOYSA-N 443.317 4.421 0 1 IIAF Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccc(N(C)C)nn1 49110606 GSJZJSKPVRTPMA-GOSISDBHSA-N 441.583 4.279 0 1 IIAF O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccccc3Cl)s2)C[C@@H]1c1ccccc1 49112661 PVLZRVRKURBATI-QRWLVFNGSA-N 433.938 4.358 0 1 IIAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2[nH]c3cc(F)ccc3c2s1)C(=O)O 71318415 PENUDEJHXUSMIL-USVHUCMKSA-N 444.509 4.057 0 1 IIAF COc1cc2ncnc(Nc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC 73224399 FQGHYVHLTQUXGX-UHFFFAOYSA-N 446.511 4.349 0 1 IIAF CCOC(=O)C1CCN(c2nc(NC3CCCCC3)c3cc(OC)c(OC)cc3n2)CC1 82136404 ZFKHDRHDAJNJNY-UHFFFAOYSA-N 442.560 4.171 0 1 IIAF CCCC[C@H](Nc1nc(-c2ccc(NC(C)=O)cc2)cs1)C(=O)NC[C@@H]1CCCO1 82194640 CNDPHXZBECJJMP-OALUTQOASA-N 430.574 4.034 0 1 IIAF Cc1cnc(N[C@H](C)C(C)C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 89469389 ISHXUQAASFYIEO-FOIQADDNSA-N 441.963 4.353 0 1 IIAF COc1ccccc1-c1cc(C(F)(F)F)c2c(N)c(C(=O)N3CCOCC3)sc2n1 103241990 CVOAVYQGUAPEQJ-UHFFFAOYSA-N 437.443 4.045 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc3c(c2)CCC3)c2cc[nH]c2c1=O 146772411 HOJMFSZJWLNURC-UHFFFAOYSA-N 434.517 4.218 0 1 IIAF CN(C)c1ccc(C(=O)N2CCN3C(=O)c4ccccc4[C@]23c2ccc(Cl)cc2)cc1 207126326 NVRYIVCVBIQERR-RUZDIDTESA-N 431.923 4.219 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCC2)c(-c2cncnc2)c1 224397608 GBFYKOBQAILFLJ-UHFFFAOYSA-N 429.402 4.290 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587048143 FVXOMPJUMCJHSB-UHFFFAOYSA-N 440.891 4.108 0 1 IIAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587079741 KQBOQKQVNFBYSN-ZDUSSCGKSA-N 433.693 4.401 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4nc(OC)ccc4[nH]3)cc2)c1C(F)(F)F 587115443 ULXBFHKDRWKJDQ-UHFFFAOYSA-N 431.374 4.015 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(OC(C)(C)C)c(F)cc3N)[nH]c2c1 587136644 UHNWYWUDEOKUCJ-UHFFFAOYSA-N 434.537 4.159 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2c(OC)cc(OC)cc2[nH]1 587181008 LCNUFYMVVUGPIM-VIFPVBQESA-N 426.258 4.019 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(I)cc1Cl)[C@@H](C2)C3=O 587426330 BJRZOJSZHFEJKG-SJCJKPOMSA-N 426.637 4.442 0 1 IIAF CS(=O)(=O)c1cc(Br)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587532564 OROAZGGMPUPPFN-GOSISDBHSA-N 435.339 4.438 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(c2ccccc2Br)N1 587678522 NZFKULFQHMKHGC-HUTHGQBESA-N 443.110 4.213 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CC2(F)F)N1 587723143 WAOUGXSVXLHSSA-QGHHPUGFSA-N 435.284 4.204 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(Br)ccc1O 587866651 HZGUOBKXDNFUAG-UHFFFAOYSA-N 442.191 4.129 0 1 IIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2ccc(N3CCCCC3)s2)N1 962633908 JLHCLDTXCRSMIV-ACJLOTCBSA-N 426.460 4.325 0 1 IIAF C[C@@]1(c2c(F)cccc2Br)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962677383 ZSGBSQBMKCXOHZ-FCHUYYIVSA-N 443.316 4.499 0 1 IIAF CC(C)(C)OC(=O)NC1([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)CCCC1 962975086 XPEQASIJMLCPPK-CZUORRHYSA-N 430.879 4.096 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccc(CN3CC=CC3)cc2)(C2CC2)N1 962976497 ZYHRIQGDUBKAPJ-YKSBVNFPSA-N 444.909 4.243 0 1 IIAF C[C@H](N=c1[nH]c(-c2cccc(C(F)(F)F)n2)nc(=N[C@H](C)C2CC2)[nH]1)c1cccc(F)c1 1857766972 JYVZJECTMOHVFX-OLZOCXBDSA-N 446.452 4.319 0 1 IIAF O=C(Nc1ccccc1Cl)c1cc([C@@H]2CCCN(C(=O)c3cccc(O)c3)C2)on1 61907236 POJAUXSFALLYHP-OAHLLOKOSA-N 425.872 4.306 0 3 IIAF COc1ccc(CCN(Cc2cccs2)S(=O)(=O)c2ccc(F)cc2)cc1OC 201463302 ZUDYEOGHPFKNEO-UHFFFAOYSA-N 435.542 4.338 0 3 IIAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 772695 FVBFRKDASIPWNP-IRFCIJBXSA-N 426.925 4.343 0 1 IIAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCN(CC)CC 4054775 ILNLJQZMRARSNW-JTHBVZDNSA-N 443.975 4.289 0 1 IIAF NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)ccc12 26647535 KGIMEJPKFQOIOX-UHFFFAOYSA-N 443.732 4.488 0 1 IIAF C[C@@H](C(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 27988757 LHCCKAKNHQFTRO-CJAUYULYSA-N 446.982 4.266 0 1 IIAF O=C(Nc1ccc2c(c1)CCC2)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 45166905 USJQSWVWDAZKLM-UHFFFAOYSA-N 433.943 4.198 0 1 IIAF O=C1CCc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(C3)C(=O)Nc2ncccc21 49073309 GCWWLFCJNPWAEP-MUUNZHRXSA-N 446.510 4.098 0 1 IIAF COc1ccc([C@@H]2[C@@H](c3cccs3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 71329483 MSXAVBHDNCSZCJ-NHCUHLMSSA-N 441.505 4.360 0 1 IIAF CN(CCc1ccccc1)Cc1cn([C@@H]2CCCC[C@@H]2OC(=O)COc2ccccc2)nn1 73197109 XSEKMAJJHGMCCV-RPBOFIJWSA-N 448.567 4.059 0 1 IIAF CC(C)CNc1ncnc2c1nc(-c1ccoc1)n2CCCCOC(=O)C(F)(F)F 82177957 SEVSFKSNSUZJBS-UHFFFAOYSA-N 425.411 4.040 0 1 IIAF CCNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1 101372852 YLJGNMFEAJARMT-IZHYLOQSSA-N 440.547 4.430 0 1 IIAF CC1(C)c2[nH]nc(Nc3ncnc4ccccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1 115990543 WBNZBOKLVSLIMJ-FXAWDEMLSA-N 439.523 4.413 0 1 IIAF CC(C)(C)n1c(N)nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc21 116254567 KPVAFIOCAIQMPP-AREMUKBSSA-N 426.520 4.223 0 1 IIAF C[C@H](NC(=O)c1ccno1)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709496 HHCPMSAPRRCWJR-WMLDXEAASA-N 446.429 4.237 0 1 IIAF O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@H]3c3cccnc3)cccc2c1 206149445 VYGVPSWYPYWPBU-IBGZPJMESA-N 437.550 4.229 0 1 IIAF C[C@@H](CCC[C@@H](C)CO)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 257621616 XJZGNVBLVFOSKJ-WGANTWGSSA-N 436.677 4.383 0 1 IIAF endogenous,in-man O=S(=O)(NCCc1nc2ccc(C(F)(F)F)cc2[nH]1)c1c(Cl)cccc1Cl 586943381 UHJDCNMXMHKNCP-UHFFFAOYSA-N 438.258 4.410 0 1 IIAF CCOC(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2c1 587001694 VDDKBCTZEZUIGV-HNNXBMFYSA-N 427.302 4.226 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](O)c4ccccc4Cl)[nH]c3c2)cc1 587057528 AUJMTTFVBQJEGF-FQEVSTJZSA-N 443.912 4.107 0 1 IIAF FC(F)(F)c1nc2ccc(-c3nc4cc(I)cnc4[nH]3)cc2[nH]1 587120933 ZXQWPXHXFMJVLF-UHFFFAOYSA-N 429.143 4.125 0 1 IIAF Cc1nc2ccc(Br)cc2c(Cl)c1CCc1ccc2c(O)nc(O)nc2n1 587365056 AGXJPQRZIMVDAZ-UHFFFAOYSA-N 445.704 4.494 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1cccc(Cl)c1)CC2=O 587462967 RZSZRQMRIKWJSM-QHCPKHFHSA-N 430.884 4.381 0 1 IIAF C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579886 AOTDYCYSQWAADL-JLCUDIMXSA-N 425.481 4.370 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2nccn2C)(C(Cl)(Cl)Cl)N1 587678965 DMYRXUAEBLJAPS-XLKFXECMSA-N 441.559 4.470 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(C(F)(F)F)cccc12 587710833 FQCIHGLGGWEVAK-WNWIJWBNSA-N 429.211 4.337 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CC[C@@H]2F)N1 587737895 IBZAVGWNQGXLEN-DQNAHFDYSA-N 431.321 4.297 0 1 IIAF COc1ccc([C@H](O)[C@H](C)c2nc3c(Br)cnc(Br)c3[nH]2)cc1 587938739 ZKNOSRBUVONLTK-RMLUDKJBSA-N 441.123 4.329 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2c(C)cc(C)cc2C)NCCc2c(OC)ccc(Cl)c21 963268899 APTZGCDSAVGGDF-DEOSSOPVSA-N 429.944 4.185 0 1 IIAF CC(=O)C[C@@]1(c2ccc(Cc3ccccc3)cc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963529747 XFVJBRLADSOFPU-IGKIAQTJSA-N 429.516 4.113 0 1 IIAF C[C@H]1[C@@H](c2cc(C(F)(F)F)ccn2)OC(=O)N1C(=O)NCc1cncc2ccccc12 1772590917 XWKKJYBNRYLHLV-SGTLLEGYSA-N 430.386 4.440 0 1 IIAF C=CC(=O)N1CCC[C@@H]1Cn1cc(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnc21 1857571316 ANOGFUSUQNPBFF-MRXNPFEDSA-N 447.564 4.389 0 1 IIAF CC(C)n1cc(-c2nc(Nc3ccc(N4CCC(N(C)C)CC4)c(F)c3)ncc2F)cn1 1857590088 PKVIUIYYUWQPNG-UHFFFAOYSA-N 441.530 4.473 0 1 IIAF O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc5c(c4)OCC5)cnc23)cs1 1857599364 JPGCAMQODQBMKS-UHFFFAOYSA-N 444.438 4.352 0 1 IIAF CCCCN1CC(=O)N2C[C@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2138915 YZWZGQFRLKJMDI-NIYFSFCBSA-N 431.536 4.008 0 1 IIAF biogenic CC(C)(CO)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4080215 PEDRTMCILKCJRQ-PKOBYXMFSA-N 439.314 4.359 0 1 IIAF COc1cccc(OC)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C 13747613 NIJKVTZYXYYLSD-UHFFFAOYSA-N 437.514 4.363 0 1 IIAF CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C(=O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 26501209 CZHGSNWZXTVGFC-XAKSBKJTSA-N 436.589 4.069 0 1 IIAF CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@H]2C[C@@H]1CO2)c1ccccc1 28827234 OMTNBICGDXPNJX-OTPAQWSUSA-N 439.506 4.070 0 1 IIAF COc1ccc([C@](O)(c2cc(Br)ccc2OC)[C@H]2CC3CCN2CC3)cc1 29489366 SEUWOKOSLCVQIM-YADHBBJMSA-N 432.358 4.187 0 1 IIAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82126082 SFVNVTBWVMDBEE-ROUUACIJSA-N 436.556 4.071 0 1 IIAF CCCCNC(=O)c1cnc(NC2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143150 OVOFMJOONOQIEH-UHFFFAOYSA-N 428.533 4.054 0 1 IIAF Cc1cn([C@@H]2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O 95577672 GICHQYPJZXPCMX-LJQANCHMSA-N 425.916 4.128 0 1 IIAF COc1ccccc1-n1nc(OC2CCS(=O)(=O)CC2)cc1-c1ccc(Cl)cc1 145304716 VLKBVXIFTQLGCO-UHFFFAOYSA-N 432.929 4.157 0 1 IIAF CC(C)Cc1sc(-c2nccs2)nc1C(=O)Nc1cccc(/C=C/C(=O)NO)c1 147359606 KPDZLGPRLZCEFV-VOTSOKGWSA-N 428.539 4.236 0 1 IIAF CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1Cl 150049173 YNEWBOMTTHGYNC-UHFFFAOYSA-N 447.784 4.477 0 1 IIAF CCCOC(=O)[C@H]1[C@@H]2C(=O)C[C@H](c3ccc(O)cc32)[C@@H]1C(=O)OCCC[Si](C)(C)C 194863796 LKMPYIABNGXFSQ-HZEGPAAWSA-N 432.589 4.003 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N3CC[C@@H](N)C3)no2)cc1C#N 198845826 AHJFTYAPMAQGIJ-GCJKJVERSA-N 429.524 4.083 0 1 IIAF F[C@H]1CCN(CCOCC2[C@H]3CN(c4ncnc5scc(-c6ccccc6)c45)C[C@H]23)C1 223004341 WUXNGNKVPHAHCJ-FHWLQOOXSA-N 438.572 4.101 0 1 IIAF COc1ccc(C2=C(c3ccc(NS(C)(=O)=O)cc3)CN3CCCC[C@H]3C2)cc1OC 473124133 WGHYDSMOLVJFKD-FQEVSTJZSA-N 442.581 4.244 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c(C[C@H](N)c3ccc(Br)cc3F)nc2c1 587142562 FJUBALXBMVIJKO-ZDUSSCGKSA-N 426.673 4.147 0 1 IIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc([C@@H](N)N=O)cc4[nH]3)cc2)cc1F 587147030 BQJULPYCQOVAAU-QHCPKHFHSA-N 431.471 4.433 0 1 IIAF Cc1nn(CCC(=O)O)c(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343545 UHFMQBOUEFOHNK-UPVQGACJSA-N 438.455 4.094 0 1 IIAF CCOC(=O)c1nocc1[C@]1(c2ccc(Cl)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421927 OHVUTYNGAGIUFV-WAIKUNEKSA-N 439.851 4.205 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCc1c2cnn1-c1ccccn1 587582800 RDANEHLRNZFXOP-DHLKQENFSA-N 425.444 4.166 0 1 IIAF CCOC(=O)C[C@]1(COCc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594248 NNDXZLAWNBABLY-JYFHCDHNSA-N 448.471 4.263 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3ccc(C(=O)OC)cc3)c(=O)c3ccccc23)c(O)c1 587665467 PZMLRLCJHDSUAN-UHFFFAOYSA-N 443.503 4.391 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn(Cc3ccc(F)cc3)nn2)N1 587736595 SLJJEGSPLTVTKU-MPBGBICISA-N 433.300 4.165 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CC(NC(=O)OCc3ccccc3)C2)N1 587742376 KTWSHVYHUGXWEF-ONNZTUKZSA-N 433.321 4.407 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587742463 LAVMQPWWHCFPTK-ZMZPIMSZSA-N 436.325 4.376 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OCc3ccccc3)C2)N1 587766242 GIJGBBVKQHSOGJ-LHSJRXKWSA-N 433.321 4.360 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800814 ZNUXGGGTBHTNQE-FPTDNZKUSA-N 448.332 4.197 0 1 IIAF COc1ccc([C@]2(CCCCCCC(=O)O)NCCc3c2c(C(C)C)nn3C)cc1OC 962916637 COZUCXAXHSWPHE-VWLOTQADSA-N 443.588 4.375 0 1 IIAF COc1cc(N(CC2CC2)c2cccc3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1c1nn[nH]n1 1772598046 OKWBPOUDENMFAN-PMACEKPBSA-N 440.507 4.291 0 1 IIAF COc1cc2c(cc1OC1CCCC1)C[C@H](C(=O)Nc1nncs1)N=C2c1ccccc1 1857569574 OSBQNJOYKPFFDZ-LJQANCHMSA-N 448.548 4.269 0 1 IIAF COc1ccccc1C(=O)Nc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1 1857574532 DJMKDKXACJAECG-UHFFFAOYSA-N 447.443 4.444 0 1 IIAF COc1cccc(CCc2ccccc2Oc2cccc(Cl)c2CN=c2[nH][nH]c(=N)[nH]2)c1 1857621207 IQPQWMJTJVMLTJ-UHFFFAOYSA-N 449.942 4.491 0 1 IIAF COc1cccc(N2CCN(CCCCOc3cc(C)cc4oc(=O)cc(C)c34)CC2)c1 1857764595 SQHWESMMHFWLEC-UHFFFAOYSA-N 436.552 4.400 0 1 IIAF CC(C)[C@@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356572099 OPELMUKUWKWTPN-WXXAGNMGSA-N 448.688 4.405 0 1 IIAF O=C(CC[C@@H]1CCCN(Cc2ccc3c(c2)OCCO3)C1)NCc1ccc(F)c(F)c1 13637002 CNDGIAMBNKDVEK-KRWDZBQOSA-N 430.495 4.045 0 3 IIAF COc1ccc(NC(=O)[C@]2(C)Cc3c(-c4ccc(NC(C)=O)cc4)ccnc3O2)cc1OC 61904271 QRDHWDLGYPEWIN-VWLOTQADSA-N 447.491 4.057 0 3 IIAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)cc1 4051084 CCQCTRIJYPUPBC-ILBGXUMGSA-N 430.504 4.372 0 1 IIAF CCN1CCN(c2cc(C)c3cc(NC(=O)c4cc(=O)c5ccccc5o4)ccc3n2)CC1 13671917 GDOKGIIKPLGRMR-UHFFFAOYSA-N 442.519 4.044 0 1 IIAF in-vivo CCCc1ccccc1Oc1cccc(CCC[C@H](P(=O)(O)O)S(=O)(=O)O)c1 13746398 RHXFISMHZWCAPB-LJQANCHMSA-N 428.443 4.146 0 1 IIAF c1ccc2c(c1)CC[C@H]2NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13802557 MOYKUUSYBCKGFS-HHHXNRCGSA-N 440.595 4.423 0 1 IIAF CCN(CC)[C@H](CNC(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc12 13883581 IKQSFTKYZOOYEX-HSZRJFAPSA-N 439.581 4.024 0 1 IIAF O=C(O)C[C@H](c1ccncc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 28473168 BOPPVVPCLIACBR-XMMPIXPASA-N 442.519 4.475 0 1 IIAF CCCC[C@@H](O)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1 29237716 FHPYLSZYMZRHHX-GFCCVEGCSA-N 425.432 4.479 0 1 IIAF COc1cc2c(cc1O)[C@@H](C1CC1)N(Cc1cc3c(cc1Br)OCO3)CC2 36376617 ZOMWZNPBCHTTIE-OAQYLSRUSA-N 432.314 4.401 0 1 IIAF COc1ccc(CCc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)s2)cc1 71341896 WNYGTBLYWVIDNY-UHFFFAOYSA-N 427.522 4.381 0 1 IIAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 95874176 ZJACNHKRKAUMGK-VJGNERBWSA-N 441.575 4.122 0 1 IIAF CCNC(=O)c1ccc(C(=C2C[C@H]3CC[C@H](C2)N3Cc2ccoc2)c2cnccn2)cc1 101022600 GJWYONVIVIVPRK-DHIUTWEWSA-N 428.536 4.448 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2cnc(Oc3ccc(F)cc3)nc2)n1 142154625 COTZKAKHXASWPG-RDTXWAMCSA-N 438.463 4.352 0 1 IIAF COc1cccc(Cn2[nH]c(C(F)(F)F)c(Cc3cc4c(cc3Cl)OCO4)c2=O)c1 148090012 QSTTWKUTTDQNQP-UHFFFAOYSA-N 440.805 4.225 0 1 IIAF Cc1sccc1S(=O)(=O)N1CCc2c(ccnc2Nc2cnc3ccccc3c2)C1 169322446 YMPMBJPXPFDBHM-UHFFFAOYSA-N 436.562 4.490 0 1 IIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N[C@H](C)[C@@H]3CCOC3)c2n1 223681839 MSIUXMHCDVIXKH-CRAIPNDOSA-N 445.527 4.014 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@H]2CCCC(F)(F)C2)cc1F 261106219 HLQDOOFRLRDMRQ-LBPRGKRZSA-N 431.476 4.129 0 1 IIAF COc1ccc([C@H]2N[C@@H](c3ccc(OC)c(OC)c3)[C@H]3C[C@H](C)C[C@H]2C3=O)cc1OC 299814814 HDVULXKSKURAJH-YFFHVLODSA-N 425.525 4.338 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cnc(C)c(Br)c3C)[nH]c2c1 586979922 YMBHJIAEVGIAQW-UHFFFAOYSA-N 437.363 4.083 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2c(Br)ccnc2[nH]1 587113149 ONUWZWYHCCHZHU-MRXNPFEDSA-N 427.224 4.139 0 1 IIAF C[C@]1(CC(=O)NCc2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330901 GDMCBBNJZCIYPO-ILBGXUMGSA-N 437.442 4.495 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](C(=O)O)(c2cnn(-c3ccccc3)c2)[C@H]1c1ccc(F)cc1 587343119 RRGHITDXPXUMGV-DHLKQENFSA-N 444.418 4.056 0 1 IIAF CCOC(=O)C1CCN([C@@H](C)[C@@]2(c3cccs3)CC(=O)c3cc(C)cc(N)c3O2)CC1 587415363 ZFBHKULQGNBKQU-UPCLLVRISA-N 442.581 4.163 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCN(Cc3ccccc3)C[C@H]1C(=O)OCC)CC2=O 587475471 MFFJLXKDBQBZHG-HFZDXXHNSA-N 437.536 4.134 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1 587590979 TZFCWUMSRADSFU-XXBNENTESA-N 431.400 4.283 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3cc(SC)ncn3)c(=O)c3ccccc23)c(O)c1 587669257 HIEWWWRCLXWQGW-UHFFFAOYSA-N 433.537 4.116 0 1 IIAF COc1ccc([C@]2(CCN(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F 587724948 MOJAJKATIATOEM-ZSEKCTLFSA-N 439.344 4.465 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3C[C@H]2CN3C(=O)OC(C)(C)C)N1 587767413 JBOFMCFZSCIEKC-GAVQZSGMSA-N 425.342 4.347 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CCn1nc(C)c(Br)c1C 587869387 IQNDUDXLZPDPIH-UHFFFAOYSA-N 435.297 4.394 0 1 IIAF C[C@@]1(c2cc(CN3CCCC3)cs2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962706152 WOFJHZVBXRWNAU-FXAWDEMLSA-N 442.478 4.364 0 1 IIAF COc1cccc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)c1OCc1cccc(F)c1 962906976 RXKZOGCKUXPIHF-RBBKRZOGSA-N 425.431 4.241 0 1 IIAF Cc1nc2sccn2c1[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962930937 XALQKRRVPCJOLY-CVDCTZTESA-N 435.505 4.065 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccnn2-c2ccc(F)cc2)N1 963180215 PRHYVJYNJWQVTE-KDOFPFPSSA-N 439.796 4.372 0 1 IIAF CN(Cc1ccccc1)c1nc(O)c(-c2nc3ccccc3s2)c(N[C@@H]2CCCNC2)n1 1772582663 HTEMWBGYHGKPQJ-QGZVFWFLSA-N 446.580 4.259 0 1 IIAF COc1cccc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1 1772612033 ILUSUPVARROJDY-UHFFFAOYSA-N 445.500 4.324 0 1 IIAF O=C(N[C@H](Cc1ccc(O)cc1)[P@](=O)(O)Oc1ccccc1)OCc1ccccc1 1857588949 LLTBBVXBZDZGFX-NRFANRHFSA-N 427.393 4.452 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C 2356502153 ZCYDQSUQFINRLP-FCHUYYIVSA-N 428.481 4.472 0 1 IIAF CC(C)CC[C@@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356586235 QSUWZRXBAYTTIZ-AZHXXCKGSA-N 434.661 4.445 0 1 IIAF O=C(NCCc1cccc(C(F)(F)F)c1)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1 14965349 BSEAHYUVIDFYLA-KRWDZBQOSA-N 438.877 4.456 0 3 IIAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)cc1OC 776825 LVUTWFQWFHYOKX-AUUYWEPGSA-N 442.487 4.302 0 1 IIAF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cccc2ccccc12 4043468 OUYVFGVLTQUBDX-ILBGXUMGSA-N 431.536 4.150 0 1 IIAF Cc1ccc(C[C@]2(CCC(=O)N[C@H](c3ccccc3)c3ccncc3)CCC(=O)N2)cc1 11998278 VYDDSRHJRHEMFP-SXOMAYOGSA-N 427.548 4.267 0 1 IIAF O=C(c1cn([C@H]2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)nn1)N1CCCC1 12128885 LKQWZDTUELJVIM-NRFANRHFSA-N 431.540 4.144 0 1 IIAF CN(Cc1ccccc1)C(=O)Cn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21 29125686 FYFTZNIWPJWBCG-UHFFFAOYSA-N 446.938 4.117 0 1 IIAF O=C([C@@H]1[C@H](c2ccccc2)CCN1C(=O)c1ccc(Br)cc1)N1CCCCC1 72175995 HRFDDWAJISMQHN-SFTDATJTSA-N 441.369 4.460 0 1 IIAF CC[C@@H](NC(=O)c1ccc2c(c1)nc(C)n2Cc1ccc(C(N)=O)cc1)c1ccccc1 72181564 LNTKECBNHBAGAB-JOCHJYFZSA-N 426.520 4.373 0 1 IIAF O=C(NC[C@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cs1 82193099 RBQQCTMWJJBBLJ-DYVFJYSZSA-N 426.369 4.381 0 1 IIAF Cc1ccc(-c2[nH]c(C(=O)NCCCN3CCOCC3)cc3c4ccccc4nc2-3)cc1 101971006 QVKXLPAYTRZQOR-UHFFFAOYSA-N 428.536 4.095 0 1 IIAF CCOc1ccccc1N1CCCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 113392808 LSPRXYHHXZGNPI-UHFFFAOYSA-N 437.584 4.341 0 1 IIAF C[C@@H](/C=C/C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O)C(=O)O 118924955 QSXDPPCWQOXDPP-GLNBLRPQSA-N 448.644 4.251 0 1 IIAF O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC(F)(F)F)c1 146777601 IVOFHPAJLLZMRL-UHFFFAOYSA-N 427.766 4.139 0 1 IIAF Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@H]2CCCCN2)sc1CO 148512779 FITIBROTOQOZHT-XLIONFOSSA-N 444.988 4.206 0 1 IIAF in-vitro Brc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1 473135995 MLPGCAWHLVVATJ-UHFFFAOYSA-N 427.390 4.203 0 1 IIAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3ncc(Br)c(Cl)c3[nH]2)cc1 586936407 MGRYCDMOCOURLU-VIFPVBQESA-N 443.754 4.118 0 1 IIAF COC(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586960558 NCTGFXXTOGXSLR-LPTQZCDUSA-N 439.537 4.044 0 1 IIAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(Br)c(F)cc2[nH]1 587182584 QNWYKEWXAAJHFR-ZETCQYMHSA-N 449.065 4.183 0 1 IIAF CCC(=O)Nc1ccccc1[C@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340545 WBIIHLYXKJFBFS-RDGATRHJSA-N 449.434 4.219 0 1 IIAF COC(=O)c1ccc(COc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)o1 587405234 VCGKJARUUIKWOX-NRFANRHFSA-N 437.448 4.251 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccncc2)N1 587702422 DUDCDPFZFGIJJN-QGHHPUGFSA-N 431.227 4.283 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccccn2)N1 587707807 XFOCDAXEOBIADV-BMLIUANNSA-N 431.227 4.283 0 1 IIAF COC(=O)c1cc(Br)c2nc(-c3ccc([C@@H]4C[C@H]4C(=O)OC)cc3)[nH]c2c1 587786904 SKNCRUXMVORTAT-UONOGXRCSA-N 429.270 4.056 0 1 IIAF CCOC(=O)[C@@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587801199 DMZYWIDEWRXOBD-GTJPDFRWSA-N 431.305 4.410 0 1 IIAF CCOC(=O)[C@@]1(c2c(O)[nH]c3ccccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587808334 YIOBKAFHYULWEF-WIUDPPPLSA-N 447.304 4.116 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccn2S(=O)(=O)c2ccccc2)N1 587841956 SOYWMISBJSORAJ-ZUOKHONESA-N 449.345 4.250 0 1 IIAF Cc1ccc([C@]2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2(C)C)cc1 653729594 OLSHEFPDAKZCED-SANMLTNESA-N 431.536 4.343 0 1 IIAF COC(=O)c1cnn(-c2ccccc2)c1[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961751688 SSOISMQLMAHHRP-LJQANCHMSA-N 438.325 4.189 0 1 IIAF CCOc1cc(Br)ccc1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962982294 WXGPBJFCOGTZRJ-SUMWQHHRSA-N 446.675 4.468 0 1 IIAF NC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)nn2c1NCC[C@@H]2c1ccccc1N 1772573497 OPMGXMNNWPFTHL-JOCHJYFZSA-N 439.519 4.215 0 1 IIAF COc1cc(O[C@H]2C[C@H](OC)C2)cc(-c2ccc3c(c2)CC[C@H]([C@@H]2C[C@H]2C(=O)O)O3)c1F 1772593268 AITHVIDGNXLLKL-OXVRBNNJSA-N 442.483 4.472 0 1 IIAF CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc(OCc3ccccc3)c(Cl)c2)cc1 1857745830 JBWYUAJWFOMLII-UHFFFAOYSA-N 444.940 4.289 0 1 IIAF COc1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1 2356301240 ZZENEQHLPLKMPW-LMNJBCLMSA-N 447.539 4.053 0 1 IIAF Cn1nc(C2CC2)cc1NC(=O)[C@@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61907207 WNDGASJUFXRHDI-AREMUKBSSA-N 428.536 4.137 0 3 IIAF CN(C(=O)c1ccc(NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1)C1CCCC1 61958615 TWANTQBXMAJCGI-SFHVURJKSA-N 429.561 4.287 0 3 IIAF O=S(=O)(CCC[C@H]1[C@@H](CCOCc2ccccc2)[C@@H]2CCCN1O2)c1ccccc1 5856103 QETQYHWXDZFXAG-SGNDLWITSA-N 429.582 4.242 0 1 IIAF COc1ccc2c(C(=O)[C@@H]3CS[C@H](c4cccnc4)N3)cn(C(=O)OC(C)(C)C)c2c1 13737556 MOKQUZDOINUGOC-GHTZIAJQSA-N 439.537 4.415 0 1 IIAF C=CC[C@]1([C@@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)C=C(OC)C(OC)=CC1=O 14658205 SVCDSCSVRZHKRQ-FOMAEQEMSA-N 430.497 4.150 0 1 IIAF biogenic CCO[C@@H]1c2cc(OC)c(OC)c(OC)c2C2(C=C(OC)C(=O)C(OC)=C2)C[C@H](C)[C@H]1C 15210814 FGZKXUROJBFZIA-KIMHZCHSSA-N 446.540 4.347 0 1 IIAF biogenic CCN(c1ccc(-c2csc(CC(=O)Nc3ccc(C)cc3C)n2)cc1)S(C)(=O)=O 20673129 XHNOBVCMDHLWND-UHFFFAOYSA-N 443.594 4.394 0 1 IIAF COc1cccc([C@H](C)NC[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 26156959 JUNDJOOSHBSSDD-REWPJTCUSA-N 438.593 4.244 0 1 IIAF CCCCc1ncc(CN[C@H](C(=O)O)[C@@H](C)c2ccccc2)n1Cc1ccc(C(=O)O)cc1 26466664 SLWXEESQCGWLNC-UUOWRZLLSA-N 449.551 4.319 0 1 IIAF CO[C@@]1(c2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(Cl)cc3)n2)CCCO1 28456141 YUYFJNSQMLSRFJ-NRFANRHFSA-N 432.929 4.206 0 1 IIAF NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 95585065 HOGBLWATEHHAQF-UHFFFAOYSA-N 447.351 4.405 0 1 IIAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CCN(CC2CC2)CC1 95865113 XSPPGFNEVWHKHO-RUZDIDTESA-N 445.607 4.469 0 1 IIAF COc1cccc(CN2CCCCN3[C@H](CO)[C@@H](c4ccc(-c5cccnc5)cc4)[C@H]3C2)c1 100133765 KHWAIWRVNCDSPP-FCEKVYKBSA-N 443.591 4.182 0 1 IIAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1cccc(F)c1 115071305 PPYIFDYCZNADPT-RCZVLFRGSA-N 434.559 4.370 0 1 IIAF C[C@@H]1[C@H]2NC[C@H](C)C[C@]2(O)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 137920870 ZHFCFFSSVSIEIR-QAQRTNARSA-N 431.661 4.338 0 1 IIAF C[C@H](NC(=O)c1ccon1)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709494 HLHBULAHVAGEOW-WMLDXEAASA-N 446.429 4.237 0 1 IIAF O=C1C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2N1 299852541 UJSUYAHAWDLPIL-HXUWFJFHSA-N 446.816 4.184 0 1 IIAF O=S(=O)(Cc1ccccc1-c1nc2cc(Br)cnc2[nH]1)c1ccccc1 586922530 VISDSQWOANAKTF-UHFFFAOYSA-N 428.311 4.361 0 1 IIAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)o1 586930688 FPMZEACWSISGNI-UHFFFAOYSA-N 427.326 4.111 0 1 IIAF O=S(=O)(c1ccc(Cl)c(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c1)N1CCC1 586956199 ZEBRSWIJPFSSGF-UHFFFAOYSA-N 431.823 4.176 0 1 IIAF COC(=O)C[C@@]1(C(F)(F)C(F)(F)F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332490 SLJKWCYWJVFHBQ-SJLPKXTDSA-N 448.315 4.390 0 1 IIAF CN1CCc2c(sc(N)c2[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1 587376903 YQWCTKQOFOMOSF-GBXCKJPGSA-N 438.524 4.437 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(Br)cncc1Br)[C@@H](C2)C3=O 587417409 KESPNVYMJAWBKC-FVMDXXJSSA-N 425.076 4.104 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C(c4ccc(O)cc4)=COc4cc(O)c(OC)cc41)[C@@H](C2)C3=O 587451436 HQUWXAVAYLZLRO-QYBDOPJKSA-N 444.439 4.191 0 1 IIAF C[C@]1(CC(=O)Nc2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570723 XJVYHOKHYAKYHU-NFBKMPQASA-N 425.387 4.420 0 1 IIAF COc1ccccc1-n1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587578818 BDDPLWBFTQSLKJ-RDGATRHJSA-N 428.444 4.464 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CCCN2C(=O)c3ccccc3C2=O)N1 587759573 GNUWLYKACWZVSM-SJCJKPOMSA-N 431.305 4.240 0 1 IIAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587768634 LLHJLSQFNVTMKQ-XUSGNXJCSA-N 431.305 4.174 0 1 IIAF COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccccc3)CN3CCCC3)co2)cc1OC 621431060 JBCYENSRUMQFIO-JOCHJYFZSA-N 434.536 4.401 0 1 IIAF CC(C)C[C@@H]1CC(Nc2nn[nH]n2)=C[C@@]2(C1)c1ccsc1CCN2Cc1cccnc1 962998664 OMLJNAJGHRTJJT-JPYJTQIMSA-N 435.601 4.362 0 1 IIAF COc1ccc(Cc2cn(Cc3ncc(C)c(OC)c3C)c3nc(N)nc(Cl)c23)cc1 1772575889 COUMQEVQHMKAFK-UHFFFAOYSA-N 437.931 4.335 0 1 IIAF Brc1cccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)c1 1772590278 DKZPVHDFXXVTMN-UHFFFAOYSA-N 440.389 4.447 0 1 IIAF CCCCN(CCO)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(C)c3)cc2NC(=N)C1 1772599364 SASPRZQDQSVUHZ-UHFFFAOYSA-N 434.540 4.045 0 1 IIAF O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccc(-c4ccccc4)cc3)CO[C@@H]12 2356857987 SOQVWVGBTLTKDO-LIONHTAISA-N 436.552 4.037 0 1 IIAF C[C@@]12CC[C@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2OC1(O)C(=O)c2ccccc2C1=O 3954116 PSDYWXVFQWCFEU-VMMXZFTCSA-N 434.532 4.281 0 1 IIAF COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(C(=O)O)ccc4OC)c3o2)cc1 13383432 ZCKYJHDZQINADF-UHFFFAOYSA-N 434.400 4.254 0 1 IIAF biogenic,in-vitro CCCCCc1ncc(C(=O)O)c(NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n1 13832789 NTGOOMWPAWMCID-UHFFFAOYSA-N 443.511 4.367 0 1 IIAF C[C@@H](C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1)c1cccnc1 27988743 LHCCKAKNHQFTRO-IQGLISFBSA-N 446.982 4.266 0 1 IIAF CCC(=O)N(c1ccccc1)C1(COC(=O)OC)CCN(CCc2cccs2)CC1 28094783 UTYURDKGRZXBGW-UHFFFAOYSA-N 430.570 4.351 0 1 IIAF C[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(F)c(Br)cc1F 28820583 NAQDGVQPHWWCBD-SNVBAGLBSA-N 429.286 4.118 0 1 IIAF Clc1ccc2c(c1Nc1ccnc(Nc3ccccc3N3CCOCC3)n1)OCO2 29043002 ADQPTFQIHHBGTE-UHFFFAOYSA-N 425.876 4.183 0 1 IIAF O=S(=O)(c1cccc2ccccc12)n1ccc2ccc([C@@]3(O)CCN4CCC[C@@H]4C3)cc21 29413599 WHASPDDANATWBF-ATIYNZHBSA-N 446.572 4.477 0 1 IIAF OC[C@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(Cc3ccncc3)CCCCN12 95875249 ZZTBDMISBSTVSE-GMQQYTKMSA-N 431.555 4.312 0 1 IIAF Cc1ccc([C@H]2C[C@@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C\I)N3C)cc1 100866265 JYVUVBBGJVSAKX-QCFGRCNYSA-N 425.310 4.053 0 1 IIAF Cc1ccccc1[C@]1(O)CCCC[C@@H]1N1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1 169361260 YOPNTSIGLQHKEH-ONBPZOJHSA-N 436.571 4.260 0 1 IIAF CC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc(Cl)cc2)c1 169707101 UDLJNGREGXCYBA-CQSZACIVSA-N 444.869 4.379 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)NCC)cc3)C2)c1F 169709732 ZAQSLDFSRIYGAV-QFBILLFUSA-N 429.540 4.080 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCN(C)C4=O)CC3)cc12 169710325 SMAJHJAMUDHDRW-CALCHBBNSA-N 443.617 4.320 0 1 IIAF COC(=O)c1cc2[nH]c(-c3cc(Br)c(Br)n3C(C)C)nc2cn1 587004923 DICFFIOXFKDJIZ-UHFFFAOYSA-N 442.111 4.319 0 1 IIAF COC(=O)c1cccc2nc([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c12 587032092 QZVKSCCDALXNJS-ZEVOCZHWSA-N 428.539 4.476 0 1 IIAF CCN1N=C(C(=O)O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587342035 YKCWPTNGOQIFJJ-SQJMNOBHSA-N 446.434 4.066 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1sc(Br)nc1Br)[C@@H](C2)C3=O 587450264 IHOWRKPQHYBSNK-CPCISQLKSA-N 431.105 4.165 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OCC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599738 ZNSUUHSAHJXRIX-SQJMNOBHSA-N 434.444 4.211 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587747160 PJCJEGXXTVISRK-ZRNGKTOUSA-N 425.298 4.046 0 1 IIAF Cc1ccc([C@]2(CC(=O)CCCO)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587828401 SJRXIMYDDOXUHQ-NYHFZMIOSA-N 434.349 4.406 0 1 IIAF CCCS(=O)(=O)c1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587851010 UFGNYZQZHIHCJL-BLVKFPJESA-N 426.351 4.396 0 1 IIAF CCOC(=O)c1[nH]c2ccc(OC)cc2c1[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962727986 BSHKYCCQJUHZHY-MJGOQNOKSA-N 446.425 4.088 0 1 IIAF COc1cc(OC)c2c(c1)OC(c1ccccc1)=C[C@@]21N[C@H](C(=O)O)Cc2cccc(F)c21 962922319 PVINLIUNCNVOSN-SIBVEZHUSA-N 447.462 4.119 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](c2ccncc2)([C@@H]2CCSC2)N1 962925302 QHMKJNUXILINHE-DPQOWFAMSA-N 448.544 4.175 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1cccc(Br)c1 963153477 VZCXRAIUQBADDB-ZIAGYGMSSA-N 439.331 4.241 0 1 IIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@H]1C[C@H](C(C)C)CO1 1772573050 FORDFNXCOFGSRG-FUHWJXTLSA-N 430.549 4.283 0 1 IIAF CCc1ccc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc1NC(=O)c1cncc(C)c1 1772587430 QIOKEYPRGHOZKT-UHFFFAOYSA-N 436.600 4.331 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NC1CCOCC1)CC3 1772610812 XTYUKLKAVKUQMJ-NRFANRHFSA-N 445.588 4.285 0 1 IIAF CC1(C)OC(=O)N([C@H]2CC[C@@H](c3cnc(N)c(C4=NCCCN4)c3)CC2)[C@H]1c1ccccc1 1772639839 KRSBAKGQEOMPBB-WEYGHZABSA-N 447.583 4.402 0 1 IIAF CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(C3CC3)c21 1857598146 KNLYOLJFIHTAAA-GOTSBHOMSA-N 446.526 4.271 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccccc4)nn3)cc2)c1C(F)(F)F 1857749298 NJMQGMZGBPVXKO-UHFFFAOYSA-N 427.386 4.316 0 1 IIAF CCOC(=O)C=Cc1cc(Br)c(OCCCN(C)C)c(Br)c1 2356385301 WGMDOIPBLQQFDR-UHFFFAOYSA-N 435.156 4.118 0 1 IIAF COCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1sc(C)nc1-c1ccccc1 2356588148 JXTXUXFIACSZED-RTWAWAEBSA-N 427.614 4.472 0 1 IIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CNCCN(C)C)C=C3C)o2)cc1 2356778022 KIDBTOYAPBICSU-QNWVGRARSA-N 426.605 4.294 0 1 IIAF CC(C)C=CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356795998 MRPNRJGKFQKVLM-DCTDVNODSA-N 434.661 4.301 0 1 IIAF CC(=O)Nc1ccc(CN(C)c2c(C)nc3ccc(C(=O)N(C)Cc4ccco4)cn23)cc1 61903223 AEPFSYQEAVWHFT-UHFFFAOYSA-N 445.523 4.103 0 3 IIAF CC(=O)c1cccc(-c2ccc3c(c2)[C@](C)(Cc2ccc(S(C)(=O)=O)cc2)C(=O)N3)c1 61908180 ZAQGPWCDBUDTDX-VWLOTQADSA-N 433.529 4.412 0 3 IIAF COCCOC(=O)N1CCCC[C@H]1c1cc(C(=O)Nc2cccc3c2CCCC3)no1 61928778 KXTDJGFWHLUWDM-FQEVSTJZSA-N 427.501 4.116 0 3 IIAF Cc1ccccc1C(=O)N1[C@@H](C(C)C)COc2cc(Br)ccc2S1(=O)=O 61931076 WXNTZTCOUDKPMT-MRXNPFEDSA-N 438.343 4.006 0 3 IIAF CCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1OC 4049868 VDAAOTZWJVCMTO-AZUAARDMSA-N 431.330 4.466 0 1 IIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1 13782299 ONVWLRZNLPURPS-UHFFFAOYSA-N 444.366 4.216 0 1 IIAF CCCC(=O)Oc1c(O)c(-c2ccc(O)cc2)c(OC(C)=O)c(O)c1-c1ccc(O)cc1 14721714 BSJOLHMOYJHLCD-UHFFFAOYSA-N 438.432 4.474 0 1 IIAF biogenic,in-vitro CCCCCOC[C@]1(C)CCc2c(C)c(OC(=O)[C@@H](N)CCCCN)c(C)c(C)c2O1 26490164 JSYZVIKFWHMTEJ-OFVILXPXSA-N 434.621 4.264 0 1 IIAF CO[C@@H]1c2c(CC=C(C)C)c(C)cc(O)c2C(=O)c2c(O)cc3c(c21)C[C@@H](C(C)(C)O)O3 28638123 XIQDGAKRANNCDI-UQBPGWFLSA-N 438.520 4.270 0 1 IIAF biogenic CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3ccccn3)cc2)c1 28822774 GBMAKHHLAZSSEA-UHFFFAOYSA-N 440.503 4.258 0 1 IIAF COc1ccc(-c2nc(C(N)=O)c(CN3CCCCC3)o2)c2ccc(C(F)(F)F)nc12 28950211 XOWLZFMANIXJJZ-UHFFFAOYSA-N 434.418 4.002 0 1 IIAF COc1cc(C(=O)NC2CCN(Cc3ccc4ccccc4c3)CC2)cc(OC)c1OC 36351824 TXRMCDNJDBIGTG-UHFFFAOYSA-N 434.536 4.260 0 1 IIAF CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2Cl)C1=O 66104810 PFUKSWGPHRDSII-RXVVDRJESA-N 428.319 4.180 0 1 IIAF O=C1CCCN1CCCn1c(-c2cccs2)nc2c(NCc3ccccc3)ncnc21 82178540 DNQHZADKWQPIKM-UHFFFAOYSA-N 432.553 4.179 0 1 IIAF O=c1[nH]c2ccc(Oc3cccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc2[nH]1 84729041 QLCHTWPHPHDIGN-UHFFFAOYSA-N 449.410 4.468 0 1 IIAF COc1cc(CNC[C@@H](C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)cc(OC)c1O 95554228 GUXZSZAPDLNKGB-LIVBEALHSA-N 441.524 4.041 0 1 IIAF COc1ncccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(Br)cn1 96177266 ADWNQHSDAGSUJD-INIZCTEOSA-N 442.317 4.018 0 1 IIAF CN(C(=O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)C1CCOCC1 144220255 GGOOYCRTXVYNGL-UHFFFAOYSA-N 428.496 4.015 0 1 IIAF C[C@H](NC(=O)c1ccccc1)[C@H](C)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 202690062 FYFUSWLQUYBBGM-RPPIVITFSA-N 442.987 4.241 0 1 IIAF C[C@H](c1ccc(Cl)cc1O)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 218687743 RAHWENZDXQYASY-CQSZACIVSA-N 427.911 4.107 0 1 IIAF O=C(OCc1ccccc1)c1cn(C2CC2)c2ccc(I)cc2c1=O 299838507 MXDRLQNSBMAKNZ-UHFFFAOYSA-N 445.256 4.298 0 1 IIAF COc1cc2oc(-c3ccc(OC(=O)N4CCCCC4)cc3)cc(=O)c2c(O)c1OC 299871121 XUXGHKZRMKMIDR-UHFFFAOYSA-N 425.437 4.168 0 1 IIAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc5c(cc4[nH]3)OCCO5)c2)cc1 586930339 BWDSNESUKJWKLN-UHFFFAOYSA-N 435.505 4.135 0 1 IIAF CCOC(=O)c1nocc1[C@@]1(c2ccc(Cl)cc2)CC(=O)c2cc(C)cc(N)c2O1 587379463 VBUUKQJLOGZXJH-QFIPXVFZSA-N 426.856 4.304 0 1 IIAF COc1ccc([C@@]2(CCN(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587569990 HRLPZFGSTYGODW-ZEQKJWHPSA-N 449.503 4.218 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(C(=O)c1ccc(F)cc1)CC2 587570487 LCFGMQRSYBQUGZ-NRFANRHFSA-N 433.435 4.168 0 1 IIAF CCOC(=O)CCC[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588818 SKPRWXISSUZXHC-WIOPSUGQSA-N 433.460 4.378 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601352 SGDABNCXBWWLGP-DHLKQENFSA-N 434.444 4.211 0 1 IIAF O=C(CCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)Nc1ccccc1 587655832 GDWSIZJKHGJTJY-UHFFFAOYSA-N 433.414 4.401 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCC(=O)NCC2CC2)N1 587753094 FYUYVFDIFYMVDG-DMZKTXOQSA-N 447.348 4.117 0 1 IIAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cncc(C)c2[nH]1 587786172 DFDHAAKICWKJAB-UHFFFAOYSA-N 435.436 4.240 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Oc1ccc(C(C)=O)cc1 587867663 MDISSJAUPIFMEJ-CYBMUJFWSA-N 433.386 4.283 0 1 IIAF CCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCCN1Cc1ccccc1 621429312 DGNRYNZRLMQESM-ZQBXZXHJSA-N 440.609 4.314 0 1 IIAF C[C@@H](N=c1nc[nH]c2sc(-c3ccc(C(=O)NCCN(C)C)cc3)cc12)c1ccccc1 653692850 YKXZIJJSMKNGPV-QGZVFWFLSA-N 445.592 4.245 0 1 IIAF COc1cc2c(cc1OC)[C@H](c1cc(Br)cc3c1OCOC3)N(C)[C@@H](C)C2 962625035 MCWVOTWBLWIHJT-FKIZINRSSA-N 434.330 4.299 0 1 IIAF COc1ccc(OC)c(C2=C[C@@]3(NCCc4c3c(C(C)C)nn4C)c3ccccc3O2)c1 962921423 TVOIHJWGCVXAQG-AREMUKBSSA-N 431.536 4.384 0 1 IIAF CC(C)(C)OC(=O)C[C@@]1(C2CC2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963170295 JFYDSOGJEVAEJC-BEFAXECRSA-N 433.854 4.295 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2[C@H]1[C@@H](NC(=O)OCc2ccccc2)[C@H]2C=C[C@H]1C2 963605547 GERXTKFXYDAFBC-CAGQZXHQSA-N 448.563 4.396 0 1 IIAF COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@H](O)[C@@H](C)[C@H](C)C2 2356363477 LRRQVPSJFUEMDR-MTJIALIYSA-N 432.513 4.267 0 1 IIAF CC1(C)O[C@]2(CC3=C4C(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3O2)C[C@@H]1[C@@]1(C)C=CC(=O)O1 2356743921 NLZOZIDVBHFMTL-MLGUBMHOSA-N 440.492 4.146 0 1 IIAF O=C(NC1CCCC1)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cc1cccs1 4411555 CRZVIMUDNUKTIP-LAUBAEHRSA-N 432.611 4.160 0 3 IIAF CCc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)CC)c2cccnc2)cc1 12869666 ZUMWBADPCUAMPK-HXUWFJFHSA-N 437.569 4.188 0 3 IIAF O=C(NC1CCCCC1)[C@H]1c2ccccc2OCC(=O)N1CCc1c[nH]c2ccccc12 95601972 JDQQPJZUTXOWAP-RUZDIDTESA-N 431.536 4.122 0 3 IIAF CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1 3815915 LJZHXWZDNFILOV-UHFFFAOYSA-N 447.535 4.256 0 1 IIAF CC[C@H]1CN(C(=O)c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C(=O)[C@@H]1CC(=O)OC 5849640 LQPFWHUHISWTOT-AMHTUMDSSA-N 432.520 4.010 0 1 IIAF CNC(=O)C(=O)CCCCCCC(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 13553336 DYAIHBMRZPJDMU-UHFFFAOYSA-N 427.570 4.283 0 1 IIAF O=C1NC(C(=O)c2c[nH]c3ccc(Br)cc23)=N/C1=C\c1c[nH]c2ccccc12 14686767 SNEYVMRBISXTQK-WSVATBPTSA-N 433.265 4.164 0 1 IIAF CCc1c(C(=O)N(C)C)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12 14954073 FAFIJKWOYIPTEN-UHFFFAOYSA-N 439.523 4.135 0 1 IIAF CCOC(=O)c1cnn2c(N)c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)cnc12 40380542 GWZXHHYGWCEZQN-UHFFFAOYSA-N 430.468 4.108 0 1 IIAF CC[C@@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)c1ccccc1 40891638 ARELVAWNSSZOMT-CJFCKSBESA-N 432.875 4.278 0 1 IIAF CS(=O)(=O)Nc1ccc(CCCN2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1 45340073 APXVOEZTGMASLV-UHFFFAOYSA-N 442.368 4.240 0 1 IIAF COc1cc2nc(N3CCCCCC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82136583 SOPURTRPDYUUOF-UHFFFAOYSA-N 436.512 4.368 0 1 IIAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCOCC2)nc1-c1ccc(F)cc1 82139943 FGYNHQFNWCFNKJ-UHFFFAOYSA-N 434.515 4.090 0 1 IIAF O=C1c2ccccc2N[C@]23C4=C(NCCC4=NC[C@@H]12)c1nc2ccccc2c2ccnc3c12 85758685 NBUYWHUWNXXVLX-SOKVYYICSA-N 429.483 4.076 0 1 IIAF biogenic CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ncc[nH]1)c1ccc(C(C)(C)C)cc1 95598099 LKRWTNLSXCANIM-HXUWFJFHSA-N 433.556 4.405 0 1 IIAF COc1ccc(CN2[C@H](CO)[C@H]3c4ccccc4N(C(=O)Nc4ccc(F)cc4)C[C@H]32)cc1 95894648 FQKXBUVFPMCKHZ-SDHSZQHLSA-N 447.510 4.215 0 1 IIAF C[C@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C1=O 113817643 HBHITDKHOXLFLK-RYGJVYDSSA-N 447.597 4.296 0 1 IIAF Cn1ccc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc2c1=O 115091558 FQLPASRHPPCIMN-UHFFFAOYSA-N 433.577 4.344 0 1 IIAF COc1ccc(COC(=O)C2=C(COc3ccccc3)NC(=O)N[C@H]2c2ccccc2)cc1 205385706 WKZJQXRXCHIUFF-DEOSSOPVSA-N 444.487 4.126 0 1 IIAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586918633 ZIDCASFROLMJIE-LIRRHRJNSA-N 438.427 4.073 0 1 IIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(Cl)c(F)cc3[nH]2)c1 586950750 CGKWSAFXJSKWQO-UHFFFAOYSA-N 444.713 4.226 0 1 IIAF Cc1cc(Br)ccc1OCc1nc2cc(I)cnc2[nH]1 586981711 TYNPVQFXJKXBMD-UHFFFAOYSA-N 444.070 4.212 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(OC)nccc4[nH]3)cc2)c1C(F)(F)F 587115126 OLZKOJWJXNYUOC-UHFFFAOYSA-N 431.374 4.015 0 1 IIAF C[C@@]1(c2cccc(NS(C)(=O)=O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369788 OSGFCQFXCLVKQS-GGAORHGYSA-N 441.480 4.177 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(N3CCOCC3)c(Br)c1)O2 587376466 IQGLDMMZPAJVBD-NRFANRHFSA-N 431.330 4.057 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C(I)=COc4ccccc41)[C@@H](C2)C3=O 587426722 FJSTXIORWQAUHI-DJJJIMSYSA-N 432.213 4.007 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(OC(F)(F)F)cccc12 587556950 PNMHNGKRTFVEIX-IERDGZPVSA-N 443.333 4.100 0 1 IIAF CN(C)c1nc2ccccc2c(O)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572691 PUVUJKZKLIOUCK-NTKDMRAZSA-N 428.444 4.415 0 1 IIAF COc1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OC)c1 587576197 GCOKBTGAIYZDDS-DHLKQENFSA-N 449.459 4.159 0 1 IIAF COc1cc2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(O)nc2cc1OC 587584940 CBYHSRSAFRVRSZ-ZJSXRUAMSA-N 445.427 4.366 0 1 IIAF CCOC(=O)C1CCN(C(C)(C)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587772214 YTKHNVKXPWMFAA-BFUOFWGJSA-N 441.385 4.217 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(C)(=O)=O)cc2Cl)N1 587850663 RKLIGWLGGBDAHM-HUTHGQBESA-N 432.742 4.269 0 1 IIAF Cn1c(Cl)nc(Cl)c1[C@@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963168196 GNJCHBYFTQKFRW-GMSGAONNSA-N 428.625 4.087 0 1 IIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(N1)[C@H]1C[C@H]3C[C@@H]2C[C@@](C(=O)O)(C3)C1 963169132 HCNJVTQCOZRLBR-RTMHKVNHSA-N 443.849 4.064 0 1 IIAF Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(C(=O)NCC(=O)O)c2)c1 1772609876 AYZCNGGDAYNXTF-UHFFFAOYSA-N 430.386 4.029 0 1 IIAF C[C@H](CCO)CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)CCC[C@@]12C 2356703574 KKFOXGDCQYTVQD-LEEKHJAHSA-N 426.594 4.167 0 1 IIAF O=C(NCc1ccccc1)[C@H](c1ccncc1)n1c(=O)c(-c2ccccc2)nc2ccccc21 95603774 BALAAJJACVYJSQ-SANMLTNESA-N 446.510 4.364 0 3 IIAF COc1cc(NC(=O)N[C@@H]2CCCCN(Cc3cccc(Cl)c3)C2=O)cc(OC)c1 199357995 HHLGSAYXYZRRDX-HXUWFJFHSA-N 431.920 4.060 0 3 IIAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4296467 ZLPGTNRTJXDVKJ-IEBWSBKVSA-N 425.287 4.377 0 1 IIAF COc1ccc(CNc2nc(NC[C@@H](O)c3ccccc3)nc3c2ncn3C(C)C)cc1 26393834 YVUNFZAHAHCDHW-HXUWFJFHSA-N 432.528 4.173 0 1 IIAF COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc3cccnc23)CCC[C@@H]1CN(C)C 28091672 WQEOAXFKZAGEGC-GOSISDBHSA-N 449.576 4.417 0 1 IIAF O=C(O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1 28390263 POQLKLBEPAFHSO-UHFFFAOYSA-N 428.413 4.328 0 1 IIAF CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)C(F)(F)F)cc1 28759244 IZQWQHBLCHGZJT-UHFFFAOYSA-N 431.842 4.144 0 1 IIAF O=C1NC(=O)c2c1c1c(c3[nH]c4ccc(-c5csc(-c6ccno6)n5)cc4c23)CCC1 28897363 MUPYJWFHURBOHO-UHFFFAOYSA-N 426.457 4.472 0 1 IIAF Cc1ccc2c(=O)n([C@@H](C)CO)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1 43120384 JECILOFRRYCNDH-ZDUSSCGKSA-N 436.405 4.202 0 1 IIAF CCC[C@@H](Oc1cnn(-c2cccc(OC)c2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 82158024 HUYPASIGZHHPDY-JOCHJYFZSA-N 437.496 4.006 0 1 IIAF C=C1C(C(=O)OCC)=CN(CC)c2cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc21 84640990 JZSZKGIAGORUDK-SFHVURJKSA-N 428.529 4.375 0 1 IIAF COC[C@H](C)Oc1cc(CCc2ccc(F)cc2F)cc(C(=O)Nc2ccn(C)n2)c1 95597975 UJMGLCKQJJRDLB-HNNXBMFYSA-N 429.467 4.150 0 1 IIAF Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)cc1 101655547 KYFVLVBNPSBBRN-UQBPGWFLSA-N 440.540 4.454 0 1 IIAF CC(C)Oc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1 115655438 RBAZJKVAAQXRJD-SANMLTNESA-N 430.479 4.426 0 1 IIAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(CC3CCCCC3)c2cn1 117678410 FLELSIDTMCCIRQ-UHFFFAOYSA-N 442.571 4.108 0 1 IIAF COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1[C@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2 169313086 MTXWKGLTAQEMIN-FGJSELGCSA-N 425.956 4.285 0 1 IIAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2cccc(F)c2)c1 169707120 DFQJYMLORPLCEP-OAHLLOKOSA-N 442.441 4.255 0 1 IIAF Cc1cc(C(=O)O)nn1Cc1cc(OC(F)(F)F)cc2sc(N3CC=CCC3)nc12 208120263 JLZQAPLSDXCVPA-UHFFFAOYSA-N 438.431 4.213 0 1 IIAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1Cn1c(-c3ncccn3)nnc12 215908917 FCWVNMGJKGGYLS-RISCZKNCSA-N 448.836 4.157 0 1 IIAF N[C@H](Cc1nc2c(Cl)c(Br)cnc2[nH]1)c1ccc(Br)cc1 586998144 YBIQEBYGXMKSEB-SNVBAGLBSA-N 430.531 4.379 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3c(C)c(Br)cnc3[nH]2)cc1 587042193 JKHKYIZZEMYPLE-HNNXBMFYSA-N 447.358 4.315 0 1 IIAF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587247745 RUTVEHKBFSZYCM-UHFFFAOYSA-N 436.537 4.228 0 1 IIAF O=C(c1ccc(C(=O)C(F)(F)F)cc1)c1c(CO)oc2cc(Br)cnc12 587276014 JHXNRJPTVWHAQK-UHFFFAOYSA-N 428.160 4.059 0 1 IIAF CCOC(=O)[C@]1(c2ccc3c(c2)CCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587357810 OSTKAMNPMAANHG-ZEQKJWHPSA-N 448.446 4.284 0 1 IIAF CCn1cc(I)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587507797 SLDJSYZHZHXFQE-IBGZPJMESA-N 436.293 4.267 0 1 IIAF COC(=O)C(=O)c1c(-c2cc(F)ccc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587622396 MHNPITFVQGSJKV-UHFFFAOYSA-N 434.196 4.108 0 1 IIAF CCOC(=O)CCC[C@@]1(c2ccc(Cl)cc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962901942 USLDVKZQZHSRKE-SIKLNZKXSA-N 437.870 4.194 0 1 IIAF O=C1Nc2ccccc2[C@@](O)(C(=O)NCc2ccco2)N1c1ccc(Cl)c(Cl)c1 3665853 NQSPQKGRRNYYIK-HXUWFJFHSA-N 432.263 4.100 0 3 IIAF Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@H](NS(C)(=O)=O)C3)c1-c1ccc(F)cc1 13471233 OAOOUVFCVORAIE-OAQYLSRUSA-N 438.524 4.070 0 1 IIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@H]3C[C@H](S(=O)(=O)c4ccccc4)[C@@H]2O3)cc1 13675743 RQYOIHIYDAQOSD-SLSDLSHTSA-N 434.513 4.325 0 1 IIAF Nc1nc2ccc(C(=O)c3c(F)cccc3F)cn2c1C(=O)c1c(F)cccc1Cl 14945531 BBACZASSMOBONU-UHFFFAOYSA-N 429.785 4.449 0 1 IIAF Cc1cc(C(=O)N2CCc3cc4ccnc(N5CCN(C)CC5)c4cc32)c(C(F)(F)F)o1 28528928 HLQZOVOBNOQXGW-UHFFFAOYSA-N 444.457 4.110 0 1 IIAF O=C(O)C[C@H](c1cccnc1)n1ccc2c(NCc3ccc4c(n3)NCCC4)cccc21 28707424 JJUSNAIQJYMGPK-HSZRJFAPSA-N 427.508 4.466 0 1 IIAF N=C(N)SCCOc1oc(=O)c2cc(NC(=O)Nc3ccccc3)ccc2c1Cl 28758787 FIVWBAALLYBTLM-UHFFFAOYSA-N 432.889 4.096 0 1 IIAF Cc1cccc(S(=O)(=O)Nc2cccc(CCN3CCC(N4CCCCC4)CC3)c2)c1 45301788 VGOOVXYJFLKAGW-UHFFFAOYSA-N 441.641 4.289 0 1 IIAF CSCC[C@H](Nc1nc(-c2ccc(Cl)s2)cs1)C(=O)NC[C@H]1CCCO1 82195826 AIHSFIDKJLASCL-NEPJUHHUSA-N 432.036 4.354 0 1 IIAF CC[C@@H](C)Nc1ncc(C(=O)N(C)CC(C)C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82216610 FREKTSTWZKSPHY-OAHLLOKOSA-N 430.549 4.108 0 1 IIAF CC[C@@H](NC(=O)c1ccc2nc(N[C@H]3CC[C@H](O)CC3)c3nccn3c2c1)c1ccccc1 101694797 LZLQWVSFCFCTJH-QHAWAJNXSA-N 443.551 4.479 0 1 IIAF COc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1NS(=O)(=O)C1CC1 114469972 LPKHBMXEINFFPA-UHFFFAOYSA-N 432.505 4.272 0 1 IIAF Cc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@H](c3ccc(C)cc3)N2C(=O)CN2CCN(C)CC2)cc1 169371093 NDOADIZTFOOQTN-RGXZNCPUSA-N 447.623 4.017 0 1 IIAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Br)c2)o1 169688997 CMPPBELXEZZMGQ-MSOLQXFVSA-N 442.265 4.095 0 1 IIAF CCOC(=O)[C@@H]1[C@H](c2cccc(F)c2)N(c2ccccc2)O[C@]12C(=O)Nc1ccccc12 210102476 HCZOZPSZXOFSFO-HWBMXIPRSA-N 432.451 4.346 0 1 IIAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3ncc(Br)c(Cl)c3[nH]2)cc1 586948950 VUGRIWMZORWGFC-UHFFFAOYSA-N 429.727 4.191 0 1 IIAF CC(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586954846 PYUCPUFSVGJSLE-UHFFFAOYSA-N 433.533 4.487 0 1 IIAF COC(=O)c1ccc2nc(COc3ccc(Cl)cc3Br)[nH]c2c1OC 586976160 DNGQRIQNMZNGTM-UHFFFAOYSA-N 425.666 4.353 0 1 IIAF COC(=O)c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1OC 587000072 FGNGKCLCBJPHHQ-UTCJRWHESA-N 445.269 4.062 0 1 IIAF Fc1cccc(Cn2nnc(-c3nc4c(Br)cnc(Cl)c4[nH]3)c2Cl)c1 587160954 IYVMCTSMBNXYKI-UHFFFAOYSA-N 442.079 4.473 0 1 IIAF Cc1cnc2[nH]c([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc2c1 587201831 CHFDCTOWQFGMHG-NRFANRHFSA-N 444.491 4.367 0 1 IIAF COc1ccc(C2=COc3cc(O)ccc3[C@@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587452843 LVVLMRVUABTCLV-IBVKSMDESA-N 428.440 4.486 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(=O)N3CCCC3)cc2)N1 587763828 AGLLHLZEFVVEHK-JLCFBVMHSA-N 447.348 4.213 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(=O)n3c4c(cccc24)CCC3)N1 587791567 MCIYUQMVOSLRMJ-XUSGNXJCSA-N 427.317 4.473 0 1 IIAF O=C(Nc1cccc(Cl)c1F)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 653919139 WBRLFZGDBUVKSB-UHFFFAOYSA-N 433.777 4.438 0 1 IIAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(c1ccsc1N)N2C(=O)OC(C)(C)C 962706797 HWBNVEABAUPYJG-DHIUTWEWSA-N 446.544 4.384 0 1 IIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1[C@@H](C)COC 962983733 DLVGZFJNKGHONT-UPCLLVRISA-N 445.943 4.339 0 1 IIAF Cn1c([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)nc2ccc(Cl)cc21 963133823 CPAQZSMIESIOSB-CABCVRRESA-N 448.932 4.019 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(Cc3cc(=N)c4ccccc4[nH]3)CC1)C2 1857630737 IVWHCJWPOJBTGB-LJQANCHMSA-N 445.563 4.322 0 1 IIAF CC(=CC[C@@H]1CCC[C@]2(CCC[C@@H]2[C@H](C)C=C[C@@H](O)C=C(Cl)CCO)N1)C(=O)O 2356306332 AASNHMKFRLWUOJ-WXYBFKHDSA-N 425.997 4.147 0 1 IIAF COC(=O)[C@@H]1[C@H]2C=C[C@@H](C23CC3)[C@]1(C(=O)OC)[C@H](Cc1ccccc1)C(=O)c1ccccc1 2356375028 NKOFBPVTMZUYHB-YUTVUOKDSA-N 444.527 4.273 0 1 IIAF C[C@@H](C=C[C@@H](C)[C@H](C)CO)[C@@H]1C[C@H](O)C2=C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356559107 XQTXVLLXJKFKLD-YSAHCZIBSA-N 446.672 4.469 0 1 IIAF COc1ccccc1[C@H]1CN2C(=O)CN(C3CCCC3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2127461 ZBUCLSJXJXDPSM-NFQMXDRXSA-N 443.547 4.151 0 1 IIAF biogenic COc1cc(OC)cc(-c2cc3cnc(NC(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1 3815479 FEFTTWZZDJMATO-UHFFFAOYSA-N 437.500 4.192 0 1 IIAF COc1c(C2=COc3cc4c(cc3[C@@H]2O)C[C@@H](O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2 3979011 SAULPBKVTBPTAH-PKTZIBPZSA-N 436.504 4.421 0 1 IIAF biogenic,in-vitro CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)NCCc2ccc(F)cc2)cc1 4043283 QJUZPTGCYIUBEW-GGAORHGYSA-N 437.540 4.404 0 1 IIAF CCN(CC)c1nc(N2CCCCC2)c2nc(N(CC)CC)nc(N3CCCCC3)c2n1 13583290 POHHNTLAOYPIMU-UHFFFAOYSA-N 440.640 4.093 0 1 IIAF CCCCCNC(=O)c1coc([C@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 36189993 BBPRUNPUJIUXSE-VXPBHUBDSA-N 440.540 4.116 0 1 IIAF C[C@@H]1C(=O)N([C@H](C(=O)NCC2CCCCC2)c2ccccc2)[C@@H]1C(=O)OCc1ccccc1 40548102 TXRQESYWCLCPTM-IGKWTDBASA-N 448.563 4.015 0 1 IIAF CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C[C@@H](O)COc1ccc(Cl)cc1 40762307 DLCWIEGIXPEEBJ-QGZVFWFLSA-N 435.307 4.474 0 1 IIAF CCc1cccc2c(C3=C(Br)C(=O)NC3=O)c(-c3ccc(OC)cc3)[nH]c12 40918556 DJJXXZWQYAVBER-UHFFFAOYSA-N 425.282 4.168 0 1 IIAF CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1F 72126131 MORYQVVXRMYAPE-FQEVSTJZSA-N 431.533 4.166 0 1 IIAF COc1cc(O)c([C@@H](CC(=O)N2CCCCCC2)c2ccc3c(c2)OCO3)c(OC)c1 95584178 DXYFTQLOPDFMGK-SFHVURJKSA-N 427.497 4.063 0 1 IIAF O=C(O)Cn1[nH]c2c(COc3ccc(-c4cc(F)c(F)cc4F)cc3)cccc2c1=O 96269823 HLQPLZKPJCTVRX-UHFFFAOYSA-N 428.366 4.078 0 1 IIAF O=C(O)CCCOc1cc(Br)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143498147 WDNCBZJMSQJCOU-QGZVFWFLSA-N 431.204 4.471 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN(C)C(C)C)cc3)oc2c1 169150275 FVYZNDRMQIUTEJ-QGZVFWFLSA-N 434.540 4.464 0 1 IIAF Cc1cnc(OCC2CC2)cc1N1CC[C@@H](Oc2ccc([C@H](C)NC(=O)N(C)C)cc2)C1 169709254 QDZYXLIDERMTSN-PGRDOPGGSA-N 438.572 4.169 0 1 IIAF COc1cc(OC)cc(N(CCCO)c2ccc3ncc(-c4c(C)nn(C)c4C)nc3c2)c1 204172984 WCHAWRNEALMUFZ-UHFFFAOYSA-N 447.539 4.185 0 1 IIAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 205362970 PVXYBCBFSBCSSA-KGVSQERTSA-N 448.422 4.465 0 1 IIAF CCOC(=O)[C@H]1CCCN([C@@H](CCN2CCOCC2)c2ccc(Cl)c(Cl)c2)C1 299824809 XIYLELDHKGRFPU-PXNSSMCTSA-N 429.388 4.032 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3c(Cl)ccnc3[nH]1)C(=O)OC2 586915924 SNJJXZNFSIGNRZ-NYYWCZLTSA-N 427.888 4.426 0 1 IIAF CC(C)(C)OC(=O)N1CCOC[C@@H]1Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586987950 IMUCYOZDUFCBIV-INIZCTEOSA-N 446.503 4.330 0 1 IIAF Brc1cc(/C=C\c2nc3c(Br)ccnc3[nH]2)cc2c1OCCO2 587001476 YBTPVUQGCBZYLZ-UPHRSURJSA-N 437.091 4.425 0 1 IIAF COc1cc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2cc1OC 587139993 CICPFLLILLWAJQ-UHFFFAOYSA-N 445.447 4.326 0 1 IIAF CCOC(=O)Cc1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1 587185210 ZJFULGICTNZFFX-VQHVLOKHSA-N 432.261 4.444 0 1 IIAF CCOC(=O)c1[nH]c2c(c1Br)CCC[C@]21CC(=O)c2cc(C)cc(N)c2O1 587371839 MZGUQSIQLIWNAU-FQEVSTJZSA-N 433.302 4.042 0 1 IIAF CCOC(=O)C[C@@]1(COCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594247 NNDXZLAWNBABLY-BVAGGSTKSA-N 448.471 4.263 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cccc(Br)c12 587678449 CKUSMODADIZLFA-QPFGOUBPSA-N 440.110 4.081 0 1 IIAF COc1ncc(Br)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587688498 XTFDFZABSHVVNK-ANRSDYALSA-N 430.115 4.378 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CC[C@@H]2F)N1 587740524 XSLKQPNGMGEPCU-WQBCIRTESA-N 431.321 4.297 0 1 IIAF CCOC(=O)CCC[C@]1(CC(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587798967 QNEXSKNDFSUACK-RNODOKPDSA-N 444.341 4.004 0 1 IIAF Cc1cc(C)c2c(c1)[C@]1(C=C(C(=O)O)O2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587838740 OTBGDKNCHVMSDZ-LAJNKCICSA-N 432.289 4.344 0 1 IIAF Cn1ccnc1[C@]1(c2ccc(Cl)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962662658 IVHLLYJGXPKXSD-DQEYMECFSA-N 446.938 4.012 0 1 IIAF CCOc1cc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(Cl)cc1OC 962960469 GMMACFQXFQBOAZ-FZKQIMNGSA-N 432.250 4.367 0 1 IIAF COc1c(C)cc([C@@]2(CCCCCC(=O)O)NCCc3c(C(=O)O)cccc32)cc1C 963128013 ZCSGOHDKLYNZCK-RUZDIDTESA-N 425.525 4.435 0 1 IIAF CCc1cc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc(NC(=O)c2cncc(C)c2)c1 1772569922 UMXQNCYEBPQUID-UHFFFAOYSA-N 436.600 4.331 0 1 IIAF Cc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Cc2ccc(C(F)(F)F)cn2)c1 1772571501 JZZVVOYXYUGHND-BEFAXECRSA-N 429.446 4.131 0 1 IIAF Cc1ccc(-c2cc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4[C@@H](C)F)n3)no2)cc1 1772592993 VTOAZJNVLIGQLV-IIYDPXPESA-N 429.427 4.435 0 1 IIAF Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccncc2)c1C(=O)NCCc1c[nH]c2ccccc12 95566648 HJHAKYYGWYTLIZ-UHFFFAOYSA-N 449.514 4.344 0 3 IIAF CC(C)(O)[C@H]1Cc2c(O)c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c3c2O1 13376308 FFHUWYYRYZRADN-LJQANCHMSA-N 442.467 4.471 0 1 IIAF biogenic CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CC[C@@H]1CC(=O)O 13976329 IVWATVUHMOYDJK-LLVKDONJSA-N 436.942 4.206 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(CCN1CCN(c3cccc(Cl)c3)CC1)OCC2 27886830 LNWMCRPQBDBJOF-DEOSSOPVSA-N 430.976 4.357 0 1 IIAF COc1ccccc1COc1ccc(OCCCN2CCCCC2)cc1C(=O)N(C)C 28703652 VENXBZSBSZLMHU-UHFFFAOYSA-N 426.557 4.231 0 1 IIAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3ccc(Cl)cc23)cc1 29060191 LAKINFLQZJZQCE-INIZCTEOSA-N 442.850 4.338 0 1 IIAF Cn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1 45298464 ZIPKODOOTJSIEO-UHFFFAOYSA-N 449.474 4.042 0 1 IIAF COC(=O)[C@H]1CN(Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c23)CCC1=O 49841592 CYOYDMUIWAWJJP-IBGZPJMESA-N 449.551 4.003 0 1 IIAF COC(=O)c1ccc2c(c1)nc(-c1cc3ccccc3[nH]c1=O)n2-c1cc(C(C)(C)C)[nH]n1 72184025 VZXYQDKPWYDWJF-UHFFFAOYSA-N 441.491 4.341 0 1 IIAF COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCCN2CCCC2)cc1 96932193 JADFRCNEVYMOAL-AOYPEHQESA-N 433.552 4.040 0 1 IIAF O=C(Nc1ccncc1)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1 101661879 ZSULGSBYHBBKGS-UHFFFAOYSA-N 433.489 4.005 0 1 IIAF O=C(c1ccc2c(c1)CC[C@H]1[C@@H]2CCCN1C(=O)c1ccc2[nH]cnc2c1)N1CCCC1 117631550 WGSIBRJLMNRQCD-QPPBQGQZSA-N 428.536 4.134 0 1 IIAF CCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(N(CCC)CCC)nc12 136555719 MSHZCEXGMYQMCX-UHFFFAOYSA-N 436.539 4.149 0 1 IIAF O=C(c1ccc2c(c1)[nH]c(=O)c1cnn(C3CCOCC3)c12)N1CCc2cc(Cl)ccc21 169274999 WGZDEWQDVREQIC-UHFFFAOYSA-N 448.910 4.086 0 1 IIAF CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4c[nH]c5ncccc45)c3c2)CC1 169329679 AJXIPSYQDBMBNT-UHFFFAOYSA-N 440.473 4.494 0 1 IIAF Cc1nc(C(C)(C)NC(=O)c2ccc([C@H]3CCOC3)c(-c3cccc(Cl)c3)n2)no1 206694769 BEWRXABKOWUYAU-HNNXBMFYSA-N 426.904 4.262 0 1 IIAF Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]n1 299865123 NHGXNIGDTNEHGJ-DJZCKWSOSA-N 437.454 4.111 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299882443 PTQBPXNXFFXWON-QRICJDHISA-N 442.943 4.250 0 1 IIAF O=C(Nc1nc(Cc2nc3ccc(Br)c(F)c3[nH]2)cs1)c1cccc(O)c1 587019053 DPYNWPIHINXABH-UHFFFAOYSA-N 447.289 4.470 0 1 IIAF COC(=O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2n1 587120378 GSXGLFLWSABQLS-UHFFFAOYSA-N 438.369 4.140 0 1 IIAF CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(OCCN(C)C)cc4[nH]3)c2)c1 587232672 YTHYEPXEAVFDJP-UHFFFAOYSA-N 428.536 4.121 0 1 IIAF COc1ccc(Br)cc1[C@@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587505045 SNZORJDLPJDXPE-OAQYLSRUSA-N 431.282 4.282 0 1 IIAF CS(=O)(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587510668 XAQBMYPBSNHMMT-OAQYLSRUSA-N 438.467 4.490 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1ccccc1Br 587539492 IUFXMKXIBOBVEP-UWJYYQICSA-N 441.233 4.096 0 1 IIAF CCOC(=O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2O1 587611544 SRSQUAGOYWBXOT-PXDATVDWSA-N 430.412 4.089 0 1 IIAF Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1Cc1ccc(I)cc1 587650904 WUSVNAIBYIIMIE-UHFFFAOYSA-N 425.291 4.075 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=S)NC3CCCC3)c(=O)c3ccccc23)c(O)c1 587668687 CNRSVLHGOHDUSL-UHFFFAOYSA-N 436.581 4.281 0 1 IIAF CNc1nccc(-c2ccc(N(Cc3ccccc3)C(=O)c3ccc(O)cc3O)cc2)n1 653667585 ZAUKDWWNHYULHD-UHFFFAOYSA-N 426.476 4.444 0 1 IIAF CC(C)(C)OC(=O)NC[C@H]1Cc2c3cccc2[C@@]2(C(=O)Nc4ccc5ccccc5c42)N1C3 962646296 ZIXKJWFNVJFCKZ-DNOBIOAJSA-N 441.531 4.301 0 1 IIAF C[C@@H]1CCC[C@H](N2CCC3(CC2)c2scnc2C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)C1 963136529 FZIBGWKKBQMUDO-SOLBZPMBSA-N 449.617 4.259 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3F)C2)n1C 1772583023 XIHOJUYAGODVFH-HTAPYJJXSA-N 445.539 4.419 0 1 IIAF CCOP(=O)(OCC)[C@]1(Cc2ccccc2)N=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1857568420 RAACRCLRUKGFAS-VIZSFHNOSA-N 440.436 4.082 0 1 IIAF CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)C[C@H](C)NC2 1857607002 SELSALPIBCNPAK-STQMWFEESA-N 429.615 4.171 0 1 IIAF CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C 1857751646 KYELXPJVGNZIGC-UWKVTNEHSA-N 427.629 4.261 0 1 IIAF C[C@@H](C=CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356478070 QSXDPPCWQOXDPP-PGDHMDCYSA-N 448.644 4.251 0 1 IIAF CC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)C=CN1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(C)C4 2356711479 ZWBYURXCFGRPSW-CCLHPLFOSA-N 445.563 4.291 0 1 IIAF C[C@@H]1CCc2cc(O)ccc2[C@@H]1C[C@@H](CC=C[C@H](O)c1ccc(O)cc1)S(=O)(=O)O 2356820438 FKYAYADRCDHIEW-ICYYRSKXSA-N 432.538 4.090 0 1 IIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N1CCOCC1 4215574 RHOPYGUBMYKXIV-RBUKOAKNSA-N 441.341 4.461 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216377 AWCBUNNTSMNMMP-ORYQWCPZSA-N 437.943 4.230 0 1 IIAF Cc1ccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccn4)CC3)oc3ccccc23)cc1 9265410 LQIHUOBKLVLTQV-UHFFFAOYSA-N 440.503 4.351 0 1 IIAF COc1cc2oc(=O)cc(OC)c2c(C)c1-c1c(OC)cc(C)c2c(OC)cc(=O)oc12 13437035 RUZBPHMKHKBGQD-UHFFFAOYSA-N 438.432 4.218 0 1 IIAF biogenic CC(C)(C)Cc1nc2c(NCc3cccc(F)c3)ncnc2n1CCCN1CCCC1=O 82184760 QHHRXHNFEZPNSD-UHFFFAOYSA-N 438.551 4.179 0 1 IIAF CCOc1ccc(CNc2c3n(c(=O)n(C(C)C)c2=O)C[C@H](CC2CCCCC2)N3)cc1 82206011 YWSLFDZAPPNZPI-FQEVSTJZSA-N 440.588 4.366 0 1 IIAF CC(C)(C)c1ccccc1N1CCN(C[C@H](O)COCCOc2cccc(Cl)c2)CC1 103254598 GDJLCZUDCAAUAE-NRFANRHFSA-N 447.019 4.216 0 1 IIAF O=C(Cc1cccc(Cl)c1)Nc1cn2c(-c3ccc(OC(F)F)cc3)nnc2cn1 103302939 WVWDZRMVJLISBP-UHFFFAOYSA-N 429.814 4.227 0 1 IIAF Cc1nnc(C)c2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc12 144535690 GUEPJGTUBXRWGV-UHFFFAOYSA-N 428.487 4.183 0 1 IIAF Fc1ccc([Si]2(c3ccc(F)cc3)CC[C@H](N3CCN(c4ccccc4)CC3)C2)cc1 170112499 SUBRNIMHHUWIJU-DEOSSOPVSA-N 434.606 4.122 0 1 IIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cccc(C(F)(F)F)c4[nH]3)cccc12 586942103 RAUCWENPYCFTII-UHFFFAOYSA-N 448.470 4.279 0 1 IIAF COC(=O)c1cc2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc2cc1OC 587002937 ZCXUEFMTYUYLBA-ONEGZZNKSA-N 445.269 4.062 0 1 IIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(Cl)ncc2[nH]1 587141319 OZUKVKBNTDWJCV-CQSZACIVSA-N 431.320 4.470 0 1 IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2cnc(Br)cc2[nH]1 587181022 LLWZFZCVLDULPU-SSDOTTSWSA-N 446.090 4.160 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2ccc(F)c(Br)c2[nH]1)C[C@@H]1CCCO1 587196962 DNYHMTCHAJTJQV-NSHDSACASA-N 428.302 4.381 0 1 IIAF O=C(N[C@H](c1ccccc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccccc1 587222433 ZMEZHDWJULGMDC-CYBMUJFWSA-N 431.805 4.496 0 1 IIAF COC(=O)[C@@]1(c2cn(C)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343507 UCBDPECYIFAMCC-OZXSUGGESA-N 445.446 4.450 0 1 IIAF CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C2=O 587349553 GFTAQYATTAQHIM-UWCPCEDSSA-N 438.451 4.109 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349911 QUASUIDWOWWDBQ-GBXCKJPGSA-N 428.456 4.197 0 1 IIAF CC1(C)Cc2nc(O)c(C(=O)O)cc2[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587584888 BLNXBEAGWJZNMV-UQBPGWFLSA-N 447.443 4.021 0 1 IIAF C[C@@]1(CCc2ccc(OCC(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587592409 GYEPKZRLZNRWBC-RDGATRHJSA-N 434.444 4.209 0 1 IIAF CCc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587840275 XVBDEPBHRJOKBU-MQJDWESPSA-N 432.289 4.289 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C2/SCC(=O)N2C)(C(C)(C)C)N1 587857529 KWUICHNROLYARG-SLYOXZFTSA-N 427.383 4.410 0 1 IIAF CC(C)c1nn(C)c2c1[C@@](c1cccc(CN3CCOCC3)c1)(C1CCCCC1)NCC2 962922969 SUEVURFDCFDXCW-MHZLTWQESA-N 436.644 4.345 0 1 IIAF CSc1ccc([C@@]2(CCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(Cl)c1 963033210 QIJSYDQQFYJNNM-WHEQGISXSA-N 430.957 4.224 0 1 IIAF Cc1cccc(-c2cc(Nc3cc(O)cc(O)c3C(=O)N3Cc4cccnc4C3)n(C)n2)c1 1857547825 POAHZMLGOGKZDO-UHFFFAOYSA-N 441.491 4.101 0 1 IIAF C=CC(=O)N1CCN(c2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc2F)CC1 1857556758 TXDMNWGGZSHFPK-UHFFFAOYSA-N 429.858 4.140 0 1 IIAF Cc1cc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c(C)n1 1857608457 WSYBAXVVXOIWSI-UHFFFAOYSA-N 429.615 4.009 0 1 IIAF COc1cc(C=CC(=O)O[C@@H]2[C@@H]3CO[C@H](O)[C@@H]3[C@@]3(C)C(C)(C)CCC[C@@]23C)ccc1O 2356667476 NYSIOBOVZAGWSS-IFWNCJFYSA-N 430.541 4.143 0 1 IIAF C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356756636 XQFVJXYKFNOAAJ-UFJYXXOVSA-N 440.628 4.257 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CCc1ccccc1 4417357 BGASYLSQCXOFBW-LWCYLGANSA-N 434.580 4.276 0 1 IIAF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccccc1 13559127 HXFUJOKOASMZRU-IBGZPJMESA-N 442.560 4.346 0 1 IIAF Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1 26188690 LXXHNWBJGQIREA-UHFFFAOYSA-N 426.903 4.335 0 1 IIAF COc1cc(-c2nnn[nH]2)ccc1Cn1ccc2ccc(NC(=O)OC3CCCC3)cc21 26486347 XHOAFDVVRSLKGI-UHFFFAOYSA-N 432.484 4.369 0 1 IIAF c1ccc([C@@H](c2ccncc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 26506497 NCLZFCSVWJXRJC-VWLOTQADSA-N 447.546 4.122 0 1 IIAF CN1CCN([C@@H](CN2CCN(Cc3cccc4ccccc34)CC2)c2ccc(F)cc2)CC1 28646088 MQIVRDHELFCOQZ-NDEPHWFRSA-N 446.614 4.085 0 1 IIAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccsc4)nc3[C@H](C)[C@H]2[C@@H]1O 33914021 YNJHXRZFLYBMEH-WWIURYNASA-N 448.654 4.323 0 1 IIAF biogenic O=C(O)c1ccc(S(=O)(=O)Nc2cccc(OCc3ccc4ccccc4n3)c2)cc1 40506033 NUHIKTSDOZVTEE-UHFFFAOYSA-N 434.473 4.313 0 1 IIAF Cn1c2c(c3ccccc31)[C@@](C)(c1cccc(CC(=O)O)c1)c1cc(C(=O)O)sc1C2=O 40641539 KQQIIIJVHSIPAO-VWLOTQADSA-N 445.496 4.464 0 1 IIAF Cc1ccccc1-c1ccc(NCC2CCC3(CC2)CN(c2cccnn2)C(=O)O3)nn1 64540685 JILQBKRRPQHDLF-UHFFFAOYSA-N 430.512 4.240 0 1 IIAF CN(C)c1cccc2c(S(=O)(=O)NCCCNC34CC5CC(CC(C5)C3)C4)cccc12 72114531 FTGRGTGHQQXSJD-UHFFFAOYSA-N 441.641 4.133 0 1 IIAF Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1 72181160 MKTMQFYFWHFMOG-UHFFFAOYSA-N 448.473 4.450 0 1 IIAF COc1cc(-c2nc(CN3CCN(c4cccc(C)c4C)CC3)co2)cc(OC)c1OC 72184314 FZSSWVLRQDYLLH-UHFFFAOYSA-N 437.540 4.306 0 1 IIAF CC(C)CNc1ncnc2c1nc(-c1ccc(Cl)cc1)n2CCCN1CCCC1=O 82177866 SAPZRXDVIKZPPZ-UHFFFAOYSA-N 426.952 4.227 0 1 IIAF CNC(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(Cl)sc12 84731603 OKARYGQEKFKXKG-QGZVFWFLSA-N 436.980 4.009 0 1 IIAF CC(C)(C)c1ccccc1N1CCN(C[C@@H](O)COCCOc2cccc(Cl)c2)CC1 103254600 GDJLCZUDCAAUAE-OAQYLSRUSA-N 447.019 4.216 0 1 IIAF CCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O 147081777 VGWNDLIDAMEVIO-IRLDBZIGSA-N 440.650 4.060 0 1 IIAF O[C@H](CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1 209573874 UNPJIPDSNDJQJN-GOSISDBHSA-N 429.280 4.324 0 1 IIAF C[S@](=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21 220395068 WDZCZEUKODCPLE-LJAQVGFWSA-N 427.957 4.037 0 1 IIAF COc1ccc(CN2CCC(NCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1 299868549 RSLDIQFSTJRHCO-UHFFFAOYSA-N 449.595 4.106 0 1 IIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1 299876070 DZWMFPXTJWVGDC-ZDLGQCHDSA-N 445.512 4.011 0 1 IIAF O=C(c1ccccc1Br)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587539404 IJZVIOCFAQJVOJ-UTKZUKDTSA-N 425.234 4.368 0 1 IIAF CN(C)c1ccc(N2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587582662 MOONTGNGDFPORY-HSZRJFAPSA-N 430.504 4.459 0 1 IIAF COc1ccc(N/C=C(\[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)[N+](=O)[O-])cc1 587748304 WFJDTCXZPKTUHS-ICWDZVQQSA-N 436.281 4.402 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]23)N1 587770698 DOMWDNYHZMWBFE-BVSJBKOGSA-N 425.342 4.276 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587796377 KDJQLPRARSBQLV-RCDICMHDSA-N 448.332 4.462 0 1 IIAF COc1ccc2c(c1OC)[C@@](CO)(C1CC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962719695 WGNPNBDNOUWLNJ-JOCHJYFZSA-N 435.442 4.019 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(CCc3ccc(C)cc31)N(C(=O)c1ccccc1N)CC2 963150599 GCORGZNKHSPCHL-MHZLTWQESA-N 428.532 4.483 0 1 IIAF Cc1cc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 1772607417 JNZKENWWCGIHDV-UHFFFAOYSA-N 432.532 4.334 0 1 IIAF CN(Cc1ccccc1)C(=O)C1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1 1772624913 FEDFOEKCBTVZDI-UHFFFAOYSA-N 438.478 4.422 0 1 IIAF COc1cc2c(cc1C(=O)NN1CCCCC1)CC[C@H]1C(C)(C)c3nc(C)ncc3C[C@]21C 1857542269 UMCASUYPDODIQI-WNCULLNHSA-N 448.611 4.278 0 1 IIAF O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)cc1[C@@H]1CC[C@@H](O)C1 61924257 NUQLDLYLGXSPDH-CZUORRHYSA-N 444.778 4.209 0 3 IIAF O=C(N[C@@H]1N=C(c2ccccc2)c2cccc3c2N(CCC3)C1=O)c1cc2ccccc2[nH]1 604053 HHPPCPCYCIGESI-VWLOTQADSA-N 434.499 4.054 0 1 IIAF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)CCC(=O)O)C[C@@]21C 2516228 JBBNFGYRYNBDIH-BGNXVABXSA-N 430.541 4.110 0 1 IIAF biogenic CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)c1 4207616 DNFWKVLSZJDTDC-ADYITMSISA-N 442.943 4.250 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4294989 RWVWKWOWCUAHSU-VAMGGRTRSA-N 437.943 4.278 0 1 IIAF COc1ccc(C2=C(C(=O)O)[C@H](c3ccc4c(c3)OCO4)Oc3ccc(OC)cc32)cc1 13473376 OBOAGEHLDWYUQB-DEOSSOPVSA-N 432.428 4.453 0 1 IIAF O=C1N(CCC2CCN(C[C@H]3COc4ccccc4O3)CC2)CCCN1c1ccccc1 13813774 FFXZAVMSBRRUNZ-QHCPKHFHSA-N 435.568 4.261 0 1 IIAF O=C(NCc1ccccc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 28007137 XCGOWLIBZVPJPR-RUZDIDTESA-N 446.982 4.450 0 1 IIAF CN1C(=O)N=C(Nc2nc(-c3ccc(Cl)cc3)c(Cc3ccc(O)cc3)s2)C1=O 28902210 FKDUEVYXEZYISA-UHFFFAOYSA-N 426.885 4.162 0 1 IIAF O=C1NCCc2ccc3c(c21)C[C@H](N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 34841824 VJOZSFVCVHBZFS-NRFANRHFSA-N 447.554 4.384 0 1 IIAF C[C@H]1c2c[nH]nc2-c2ccc(OC(=O)N(C)C)cc2N1S(=O)(=O)c1ccc(Cl)cc1 45283631 HTTOXZJKANWEOE-LBPRGKRZSA-N 446.916 4.060 0 1 IIAF CC(C)c1nc(C(=O)N2CCOC3(CCN(Cc4ccc(Cl)cc4)CC3)C2)cs1 64548899 WBBYBFVZVFEOLK-UHFFFAOYSA-N 434.005 4.427 0 1 IIAF Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccccc1-c1ccnn1C 95585732 JPNCHBRDGOEKBW-UHFFFAOYSA-N 426.523 4.445 0 1 IIAF CC(C)(CN)COc1cccc2ccc(-c3nnc4ccc(Br)cn34)nc12 96175030 YRYBUDFRAMZDPV-UHFFFAOYSA-N 426.318 4.071 0 1 IIAF O=C1N(C2CC2)CCN1[C@H]1CC[C@@H](C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)CC1 103254484 NKKMISNLVZOACD-SGNKCFNYSA-N 440.494 4.424 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCC(O)CC4)CC3)cc12 114712665 MYJKENZQYMVSSC-HDICACEKSA-N 444.645 4.409 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4cncn4C)cc3)oc2c1 139348356 DTBZPISEJAIPRR-OAHLLOKOSA-N 429.480 4.058 0 1 IIAF CCNc1nc(Nc2cc(OC)c(C(=O)NC3CC3)cc2Cl)ncc1C(F)(F)F 169705090 QCVZZFJRFBWQPH-UHFFFAOYSA-N 429.830 4.225 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cc(OC[C@H]4CC4(F)F)ncc3F)C2)cc1 261175872 UWDFOXSVDVOZIL-YJLNNSPDSA-N 449.473 4.110 0 1 IIAF O=Cc1ccc(OCc2occc2-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 586901673 WSJQMOBMFPVQTC-UHFFFAOYSA-N 441.447 4.274 0 1 IIAF COC(=O)c1cc2nc(C[C@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)[nH]c2cn1 587071678 OOAMHXOUPOWVLS-AWEZNQCLSA-N 430.892 4.206 0 1 IIAF Cc1ccc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2n1 587203567 LPJGZNMIIZJNEW-NRFANRHFSA-N 444.491 4.367 0 1 IIAF C[C@@]1(c2ccc(N3CCOCC3)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337904 MVNWJYKDMZPKCM-NOZRDPDXSA-N 434.467 4.037 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(C=C(C(=O)O)Oc3ccc(Br)cc31)CC2=O 587458905 UZTREXFCYPKDDB-NRFANRHFSA-N 445.265 4.329 0 1 IIAF O=C(O)c1ccc([C@]2(c3ccncc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587588043 RMXJCLXVIVKSPI-BKMJKUGQSA-N 439.423 4.391 0 1 IIAF CN(C)C1CCN(c2c(-c3c[nH]c4ccccc34)[nH]c3ccc(S(C)(=O)=O)cc23)CC1 587651436 TUJVTWQDNYENGP-UHFFFAOYSA-N 436.581 4.250 0 1 IIAF COC(=O)c1ccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587745964 XYVVOOPDSYXISR-QKVFXAPYSA-N 449.320 4.153 0 1 IIAF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(c1cccnc1)[C@@H]1CCCNC1 961781351 XGDZYYSUPWHTAV-ZBLYBZFDSA-N 448.611 4.476 0 1 IIAF COc1cc2c(cc1OC)[C@](c1cccnc1)(c1c(N)sc3c1CCC3)N(C)[C@@H](C)C2 962626679 GAZDBMZWZRYCID-ODCWNRFASA-N 435.593 4.400 0 1 IIAF O=C([C@H]1Cc2ccccc2[C@@H](c2c(Cl)ncnc2NCc2ccccc2)N1)C(F)(F)F 962766399 ODYFIPCRINVPOQ-AEFFLSMTSA-N 446.860 4.477 0 1 IIAF Cc1cc(-n2cccc2[C@H]2NCCc3ccc(C(=O)N(C)C)cc32)ccc1Br 962935137 YPLLPEXCRSHYGX-QFIPXVFZSA-N 438.369 4.485 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2cccc(Cl)c2)(C2CCNCC2)N1 962961337 ROWUXACWSGAALI-DYESRHJHSA-N 441.305 4.114 0 1 IIAF Cc1ccc([C@]2(c3ccc(CN4CCOCC4)cc3)NCCc3c(C)ccnc32)c(C)c1 963072584 SZUAWRBIRXXVND-NDEPHWFRSA-N 427.592 4.277 0 1 IIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccccc2)(c2cccnn2)N1 963183069 SEGYGNWWUSDAPB-YLJYHZDGSA-N 433.817 4.040 0 1 IIAF Cc1c([C@H](N2CCC(C(F)(F)F)CC2)C(F)(F)F)cnn1-c1nc(O)c2c(n1)CCC2 1857605421 MDDXRNQNKLBVBU-HNNXBMFYSA-N 449.399 4.043 0 1 IIAF CCn1c([C@@](O)(c2ccc(F)cc2F)c2ncccc2F)nc2ccc(CCCO)cc21 1857619241 VRCROMZBHNPBQT-XMMPIXPASA-N 441.453 4.078 0 1 IIAF O=C(N[C@@H](C[C@H]1C(=O)Nc2ccccc21)C(=O)OCc1ccccc1)OCc1ccccc1 1857654885 NVAQKCTUPFIUMI-GGAORHGYSA-N 444.487 4.151 0 1 IIAF COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)c5ccccc5)C4)c3c2)cn1 1857756629 HMVLWWGUEUVWRH-FQEVSTJZSA-N 425.492 4.027 0 1 IIAF COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCc3c([nH]c4ccccc34)C2)cc1OC 1857771575 HMBQGJIHKMXFSG-HSZRJFAPSA-N 446.555 4.074 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)c4ccncc4)C=C3C)[nH]c2n1 2356683192 KOFAJNCEGANBRE-XUVXKRRUSA-N 433.556 4.189 0 1 IIAF CC(C)C=CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2356796001 MRPNRJGKFQKVLM-VNICAFTMSA-N 434.661 4.301 0 1 IIAF CC[C@@H]1C=C[C@H](C2=CCN=C2)[C@H]([C@@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356862270 UYKLIQNDMAPYSX-FQESCDNSSA-N 439.552 4.454 0 1 IIAF CCCCc1nc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)c[nH]1 11663984 FZZOHMHEDXGVQD-UHFFFAOYSA-N 436.560 4.047 0 3 IIAF Cc1cccc(C(=O)NN2C(=O)[C@@H]3[C@@H](C2=O)[C@H](c2ccccc2)C=C[C@H]3c2ccccc2)c1 17528996 DGIPIXVOSCFGRT-QORCZRPOSA-N 436.511 4.378 0 1 IIAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 43070669 DCOHDYKJSIUKOY-VWNXMTODSA-N 442.943 4.245 0 1 IIAF COc1cc2c(cc1OC)[C@H](Cc1ccccc1)N(CC(=O)NCc1ccccc1)CC2 45498639 WQVAQRAJJHVITJ-DEOSSOPVSA-N 430.548 4.162 0 1 IIAF Cc1nc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)co1 72185512 PSTZAAKKPZCWKU-NRFANRHFSA-N 444.457 4.381 0 1 IIAF O=C(CCN1CCCC1)Nc1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1 84633318 BGJBHDRKOSGGDU-OBGWFSINSA-N 448.954 4.419 0 1 IIAF CC1=C(CC(=O)NCCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 84740230 CKOLZWNFHVZPLU-FJJDGPBSSA-N 440.584 4.349 0 1 IIAF COCCC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nc(C)cc4occc34)CC2)CC1 100636957 WJAUQEGPSFWMIU-OYRHEFFESA-N 427.589 4.450 0 1 IIAF CCCNc1nccc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)NCC)cc3)C2)c1F 169709733 ZAQSLDFSRIYGAV-LPHOPBHVSA-N 429.540 4.080 0 1 IIAF O=C1c2cc3c(cc2C2(CC2)N1CCC1CCN(Cc2c(F)cccc2F)CC1)OCO3 206562716 ZYYWWDJWZLNDAP-UHFFFAOYSA-N 440.490 4.441 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@@H]3c3nc(-c4ccccc4)no3)ccnc2N1 207795498 IBODLCSYFMEGAG-BDTNDASRSA-N 438.443 4.451 0 1 IIAF COc1c(F)cc(-c2cc(C(N)=O)nc3cc(CCc4cnc(C)nc4)ccc23)cc1F 221616679 CDMWCXBWOAZXHM-UHFFFAOYSA-N 434.446 4.171 0 1 IIAF CN(CCCc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@@H](N)CC2)S(=O)(=O)CC1CC1 473200925 LBXZITBRCBESHX-DQEYMECFSA-N 444.616 4.030 0 1 IIAF O=S(=O)(Cc1nc2cc(Cl)nc(Cl)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950385 FSQDGXFCTBAGFP-UHFFFAOYSA-N 440.356 4.197 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(Cl)nc3[nH]2)C[C@@H](C)O1 586969653 YRGOFIDMKNTIAW-BETUJISGSA-N 440.960 4.460 0 1 IIAF CN(C)CCOc1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1 586999392 ZNDMGVXAPKETRV-ZZXKWVIFSA-N 430.302 4.165 0 1 IIAF Brc1cc(/C=C/c2nc3c(Br)ccnc3[nH]2)cc2c1OCCO2 587001432 YBTPVUQGCBZYLZ-OWOJBTEDSA-N 437.091 4.425 0 1 IIAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cccc(I)c4[nH]3)cc2N1 587124146 LWAHWJFRVBNWOB-WRWORJQWSA-N 447.202 4.339 0 1 IIAF Cn1ncc(Br)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587323242 QNJFUKRINYFMAS-FXAWDEMLSA-N 431.261 4.302 0 1 IIAF CCc1nccn1Cc1nc(-c2cccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)c2)no1 587391985 VGUYRDWBNNXPGR-HXUWFJFHSA-N 429.480 4.141 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)Nc3ccccn3)cc1)CC2=O 587470048 LFXWAWHVNKNQSN-QFIPXVFZSA-N 432.476 4.464 0 1 IIAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC[C@H]1CO1 587617031 ODVJDPALBLGAJV-PKHVTESESA-N 434.444 4.055 0 1 IIAF C[C@H](NC(=O)C1(O)CC1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772589040 ZYALCSUQFRBWPX-BXKMTCNYSA-N 438.543 4.204 0 1 IIAF Cc1cc(Cc2cccc(F)c2)c(=O)n([C@H](C)C(=O)Nc2ccc(Br)cc2)n1 1857594442 SDSOBMRLFJVSGJ-CQSZACIVSA-N 444.304 4.244 0 1 IIAF CC(C)=CCn1cnc2c(Nc3cccc(Cl)c3)[nH]c(=N[C@H]3CC[C@H](N)CC3)nc21 1857647762 YWIJQAKVKLLERX-QAQDUYKDSA-N 425.968 4.293 0 1 IIAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356766643 SSJCBJPSMYGDDE-UMPUNBJOSA-N 444.612 4.152 0 1 IIAF COCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(Br)ccc1F 2480236 RQOMRBPZDQGBJA-UHFFFAOYSA-N 437.240 4.426 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4310501 MQLGAUWIHBBUDK-NQCBNZPSSA-N 434.577 4.241 0 1 IIAF CCCCc1nn(CC)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13833917 UXNPBCUEDIVJJE-UHFFFAOYSA-N 430.512 4.382 0 1 IIAF Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(COCc2ccccc2)n1 14970733 CQMPFWNJLTXKTD-UHFFFAOYSA-N 439.519 4.206 0 1 IIAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)C2 15270583 FQRABLUDNBDAFZ-QSRBQVKKSA-N 444.480 4.246 0 1 IIAF biogenic CC(=O)Nc1ccc(C2=NN[C@@](C)(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)cc1 28710390 IROMMTHVXZSRNZ-LJQANCHMSA-N 438.837 4.412 0 1 IIAF CC[C@H](NC(C)=O)c1nc2c(C(F)(F)F)cccc2c(O)c1C(=O)Nc1nccs1 29232692 LDWWKGCWNHJJML-LBPRGKRZSA-N 438.431 4.255 0 1 IIAF CCCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1[C@H](C(=O)OC)c1ccc(O)cc1 40828311 OGDYFIRSVNXBOB-JYFHCDHNSA-N 431.488 4.390 0 1 IIAF NC(=O)c1cccc(N2CCC(N[C@@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)c1 72184888 KEPRPJWFKRXOAR-QHCPKHFHSA-N 438.934 4.321 0 1 IIAF NC(=O)[C@H]1CCCN(c2ncc(-c3nc4ccccc4s3)c(-c3ccc(F)cc3)n2)C1 82219693 FHLIAJQEMOGGSY-HNNXBMFYSA-N 433.512 4.261 0 1 IIAF O=C(O)C(=O)Nc1ccc(NC(=O)c2csc3ccccc23)cc1C(=O)c1ccccc1 84619153 CNYJUIVGKPVWNF-UHFFFAOYSA-N 444.468 4.408 0 1 IIAF CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1F)S2 95555811 MIKXUARWWNWLNR-DEFALTHMSA-N 443.519 4.264 0 1 IIAF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(-n4ccnn4)cc3)c2cn1)c1ccc(F)cc1 261082488 BXHAYVORAZIQMO-CQSZACIVSA-N 442.458 4.227 0 1 IIAF COc1ccc2c(C)c(CCc3nc4cc(-n5cccn5)c(F)cc4[nH]3)c(=O)oc2c1C 586918556 OFEJNYVRFFWCGZ-UHFFFAOYSA-N 432.455 4.405 0 1 IIAF COc1cc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2cc1Cl 586950302 DDFZIPTUSQYSOT-UHFFFAOYSA-N 434.949 4.157 0 1 IIAF C[C@]1([C@@H](N=O)C(=O)Nc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332977 GZDBPBJSRWZDSR-SFLYRZDNSA-N 434.423 4.423 0 1 IIAF CN(C)C(=O)COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587333535 GPSDPMZADZCYLK-AHWVRZQESA-N 449.478 4.273 0 1 IIAF COC(=O)C(=O)C[C@]1(c2c(Cl)ccc(F)c2Cl)CC(=O)c2cc(C)cc(N)c2O1 587381631 KPFGREYSZMWLOJ-FQEVSTJZSA-N 440.254 4.016 0 1 IIAF CCOC(=O)C[C@]1(c2cc(Br)ccc2F)CC(=O)c2cc(C)cc(N)c2O1 587383189 YTELSGNJZBMLHS-FQEVSTJZSA-N 436.277 4.293 0 1 IIAF Cc1cc2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3nnnn3c2cc1C 587584845 BGXOFWYAXHUQEB-XUZZJYLKSA-N 438.443 4.303 0 1 IIAF Cc1cc(C(F)F)nn1CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656025 SYFDCXNQBVJPPJ-UHFFFAOYSA-N 430.361 4.125 0 1 IIAF COC(=O)C[C@@]1(Cc2ccc(F)c(F)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587723749 CCPWNALTTJISCM-BIBXISHDSA-N 442.275 4.402 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(F)c(F)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587724655 KSCKDSQSPCPMRW-OVWNDWIMSA-N 428.248 4.207 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)N1 587770859 RMYNCLIZCYWIID-VVKHRNTRSA-N 425.342 4.347 0 1 IIAF CCOC(=O)CCC[C@]1(c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587775329 ZFHGQGDXZWCWKC-LHSJRXKWSA-N 435.337 4.494 0 1 IIAF CC(=O)Oc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC(C)=O 587813371 VIEKPJNQLBLWNM-SBKAZYGRSA-N 436.277 4.062 0 1 IIAF Cc1cc(C)c2c(c1)[C@@]1(C=C(C(=O)O)O2)N[C@H](C)Cc2ccc(F)c(Br)c21 587837258 FBQGMZRLPOCMKC-XUSGNXJCSA-N 432.289 4.344 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=S)NCCc1ccc(OC)c(OC)c1 587872104 HGIPOEOELRBURN-UHFFFAOYSA-N 429.517 4.070 0 1 IIAF CC[C@@H]1c2c(C3=CCN(S(C)(=O)=O)CC3)[nH]c3nccc(c23)-c2cc(F)ccc2N1C 1772611391 UZYPNZQMFIIXSW-GOSISDBHSA-N 440.544 4.319 0 1 IIAF COc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1NS(=O)(=O)C(F)(F)F 1857604105 ZCMRUQWOSDATMQ-UHFFFAOYSA-N 442.337 4.228 0 1 IIAF C[C@]1(O)CCN(C(=O)c2ccccc2F)[C@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 2356387676 DERUOAYMASZJPQ-DPLHUUCSSA-N 438.524 4.024 0 1 IIAF CC(C)[C@H](NC(=O)c1cccc(CN(Cc2ccccc2)C(=O)c2ccccc2)c1)C(=O)O 12725938 FZMYIALBXHTQJD-DEOSSOPVSA-N 444.531 4.368 0 3 IIAF COc1ccc(CCNC(=O)Nc2nc([C@H](N)CCc3ccccc3)cs2)cc1OC 61903793 ALDWAWHNXPUECQ-GOSISDBHSA-N 440.569 4.157 0 3 IIAF CC(=O)c1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 6018976 ADUYWCQHBUMOPT-CSZVXOJQSA-N 440.543 4.070 0 1 IIAF c1ccc(N2CCN(CCN3CCc4c([nH]c5ccccc45)[C@H]3c3cccnc3)CC2)cc1 23478165 ZYQYXIGIRBGVPH-MUUNZHRXSA-N 437.591 4.333 0 1 IIAF O=c1[nH]c(-c2ccc(F)cc2)c(CCN2CCN(c3cc(Cl)ccc3Cl)CC2)o1 26294427 IZLHPVYUXVLZQS-UHFFFAOYSA-N 436.314 4.446 0 1 IIAF CC1CCN(C(=O)c2cc(CS(=O)(=O)c3c(Cl)cccc3Cl)ccn2)CC1 29050206 OKVZFCYECUVFHP-UHFFFAOYSA-N 427.353 4.234 0 1 IIAF COc1cc(C2=C(c3cn(COC(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC 40421796 CPWSAJBBZKPYRF-UHFFFAOYSA-N 436.508 4.090 0 1 IIAF O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2cccnc2)nn1Cc1ccccc1 64436481 YQSXASIKWPYYFD-UHFFFAOYSA-N 430.471 4.217 0 1 IIAF COc1ccc2c(c1)c(C1=C(Cl)CN(C)C1)cn2S(=O)(=O)c1cccc(Cl)c1 72177897 NMJMCDTYCASJJV-UHFFFAOYSA-N 437.348 4.436 0 1 IIAF CCOC(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1 73239732 FQMCYRFTDPSQKH-UHFFFAOYSA-N 427.530 4.376 0 1 IIAF O=C(Nc1ccc(OCCN2CCOCC2)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2 84669510 SSNFHQBELKVCIT-UHFFFAOYSA-N 433.980 4.141 0 1 IIAF CS(=O)(=O)c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2C[C@@H](O)CC(F)(F)F 84705206 QCUHYYIEUXHFEW-INIZCTEOSA-N 429.435 4.088 0 1 IIAF COCCNc1nc2c(c(=O)n1CCc1ccc(OC)cc1)C(C)(C)Cc1ccccc1-2 95602493 YDGFMXRFYXGHBT-UHFFFAOYSA-N 433.552 4.054 0 1 IIAF FC1(F)Oc2cccc(-c3cccn4nc(Nc5ccc6c(c5)CCNCC6)nc34)c2O1 96169753 QPDPMQIYVGWLQX-UHFFFAOYSA-N 435.434 4.150 0 1 IIAF COc1cccc(CNc2ncnc3sc(C(=O)N4C[C@H]5CC[C@H]4C5)c(C)c23)c1OC 102343618 CKRXSLFJRPYYRG-HOCLYGCPSA-N 438.553 4.254 0 1 IIAF Cc1cc(OCC(=O)N[C@H](C)CCc2ccccc2)nc2c1c(-c1ccccc1)nn2C 117512553 CAUFTNZPQHXAFY-LJQANCHMSA-N 428.536 4.460 0 1 IIAF Cn1cc(-c2cc(NS(C)(=O)=O)cc(Cl)c2Oc2ccccc2)c2cc[nH]c2c1=O 146772775 SKNPCCGYKZLRHL-UHFFFAOYSA-N 443.912 4.351 0 1 IIAF O=C(Nc1ccc(C(=O)N2CCC[C@@]3(CCCCN3)C2)cc1)N1Cc2ccc(F)cc2C1 167397440 FWTGLTXUCDQPSN-VWLOTQADSA-N 436.531 4.122 0 1 IIAF O=C1NC[C@H](c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccccc1F)CC2 169354804 ZIAARSYQGHGCKV-WHSBFGAESA-N 440.534 4.091 0 1 IIAF COc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)nc1 169695052 KUEHHYWBXIVVJF-MOPGFXCFSA-N 449.532 4.102 0 1 IIAF CCc1nn(Cc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)c(CC)c1CC(=O)O 169703186 WXLSYQMNEREVCC-UHFFFAOYSA-N 430.508 4.417 0 1 IIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(O)cn4)ccn23)c1 169704668 RDLVXISCSCWDMQ-UHFFFAOYSA-N 427.386 4.453 0 1 IIAF CCCCCCC(=O)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 299810044 FCHDEYAUSQPNNT-YALUIJQGSA-N 437.580 4.176 0 1 IIAF COc1cc(Br)c([C@H](N)c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1OC 586974033 AZDLKHYZCMQQKW-LBPRGKRZSA-N 432.105 4.093 0 1 IIAF Cc1c(F)ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c12 586978586 XUZUGZSBBOHIGO-LBPRGKRZSA-N 443.114 4.484 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cn(-c4ccc(Cl)cc4)nn3)nc2c1 587076359 QZENPKZNAYSACW-UHFFFAOYSA-N 446.692 4.403 0 1 IIAF COc1ccc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c2n1 587194067 KQCPWLYBJPMEQJ-UHFFFAOYSA-N 428.492 4.390 0 1 IIAF COC(=O)COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587349470 PVNNYWXKEXHKNC-ILBGXUMGSA-N 436.435 4.357 0 1 IIAF CCOC(=O)C[C@@]1(c2cccc(O)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352807 XZDWISNDMVHDRR-NOZRDPDXSA-N 436.435 4.445 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCN(C(=O)OCc1ccccc1)C2 587584598 YZNXNGVOGZBLNY-OFVILXPXSA-N 431.444 4.135 0 1 IIAF Cc1c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nnn1Cc1ccccc1 587757681 HLYUMMMVXJUNSH-LRTDBIEQSA-N 429.337 4.334 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OCc3ccccc3)C2)N1 587765819 DODKGTCPYWEUGR-LHSJRXKWSA-N 433.321 4.360 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587770670 DNQDVBLZKSHCGF-VEKZEGMTSA-N 425.342 4.205 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)N1 587776253 VZNYITSIAVBARB-IPKTUIKJSA-N 425.342 4.276 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCN1C[C@H](C)O[C@H](C)C1 587867174 XFMMPKPYDPVNRU-GASCZTMLSA-N 425.451 4.107 0 1 IIAF C[C@@]1(c2ccc3[nH]ccc(=O)c3c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962962818 VFWQMOSJUJMOPU-QFIPXVFZSA-N 428.454 4.462 0 1 IIAF CCCCn1cc(COC(=O)[C@H](C)[C@@H]2CCc3c(C)cc(OC(C)=O)c(C)c3C2)nn1 1772579949 XYWMPRXLRDZKCD-VQIMIIECSA-N 427.545 4.105 0 1 IIAF CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCC2)c(=O)n4C)c(F)n1 1772651967 VZIXHCCDQGAFCF-UHFFFAOYSA-N 449.530 4.145 0 1 IIAF O=C(O)c1cc(-c2csc(N[C@@H]3CCN(C(=O)OCc4ccccc4)C3)n2)ccc1O 1772658219 ZXPVAVDXQAVCQI-MRXNPFEDSA-N 439.493 4.037 0 1 IIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCC(C)C)CCC[C@@H]3[C@@H]2[C@@H]1C 2356306416 MCABARJUVJPHBZ-RFQICNMXSA-N 431.573 4.266 0 1 IIAF Cc1cc(O)c(C)c2c1Oc1c(COC[C@@H]3C(=O)CC[C@@H]3C)c(O)cc(C)c1C(=O)O2 2356324698 TTWOOCZWNZORKF-NHYWBVRUSA-N 426.465 4.480 0 1 IIAF C[C@@H]1CN=C(C(=O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)C1 2356357929 WKWLRYIJQILBLO-RUOGSFKHSA-N 441.612 4.050 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@]2(C)[C@H](CC=C3CO[C@@H](O)[C@@H]32)C1(C)C 2356414161 QIUKKMVHSSDMOM-HGLJSWLOSA-N 432.557 4.090 0 1 IIAF Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC(=O)CCN1Cc2ccccc2C1=O 11933932 KCNCUMYWZUAVAZ-JOCHJYFZSA-N 442.563 4.357 0 3 IIAF O=C(NCc1cccc(Br)c1)[C@@H]1CC(c2ccccc2C(F)(F)F)=NO1 12466665 AVIKCXNNUXIQJP-INIZCTEOSA-N 427.220 4.277 0 3 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4055905 VONUJVQPVYVJFA-HYUFRBFKSA-N 444.959 4.354 0 1 IIAF CCCCCC(=O)c1cc(CC(C(=O)OC)C(=O)OC)cc2cc(OC)c(OC)cc12 8019783 VFVYFTSLVXYDBI-UHFFFAOYSA-N 430.497 4.125 0 1 IIAF Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1Cl 8829817 UZFWYYBJRMHIEX-LAJDLSKKSA-N 436.939 4.229 0 1 IIAF COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1 13607609 ZGTSMVDQMGDNRS-KRWDZBQOSA-N 433.961 4.267 0 1 IIAF O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1Cc1ccccc1 13679974 SXKJNRIJMAGHAV-SANMLTNESA-N 431.624 4.137 0 1 IIAF OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(C[C@@H]2CC=CCC2)CCO3)CC1 15002509 XXCMEMIMJFJSJC-JOCHJYFZSA-N 433.596 4.116 0 1 IIAF C/C=C/[C@H](O)[C@H](C)C[C@@H](C)[C@H](OC(=O)CCC(=O)O)[C@@H](C)/C=C/C=C/C=C(\C)C(=O)O 36375382 VHBHOBSHJLAGMG-VRWFZJFOSA-N 436.545 4.142 0 1 IIAF CC(C)C[C@H](N)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccccc2)CC1 40567101 ZPMCRYOROGJEKA-NRFANRHFSA-N 449.517 4.479 0 1 IIAF CC[C@@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Cl)c(F)c2)C(=O)O1)c1ccccc1 40891640 ARELVAWNSSZOMT-VPAMPMNXSA-N 432.875 4.278 0 1 IIAF CCN(CC)C(=O)[C@@H]1CCCN(CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)C1 45301010 AOOVQLHGLQHWGN-HSZRJFAPSA-N 436.600 4.438 0 1 IIAF Fc1ccc(-c2c(-c3ccncc3)nn3c(C4C[C@@H]5CC[C@H](C4)N5)ccnc23)c2cn[nH]c12 45303331 QMRARKCWJXXDNO-ALOPSCKCSA-N 439.498 4.472 0 1 IIAF CCN(CC)C(=O)c1ccc([C@@]2(c3cccc(O)c3)CCCN(Cc3ncc[nH]3)C2)cc1 45387700 IYNLIZHMZFRMOU-AREMUKBSSA-N 432.568 4.179 0 1 IIAF Cc1nnsc1C1=NN=C(O)/C1=C\c1cn(C)c2cccc(OCc3ccccn3)c12 73159809 NBHCKIPNPMTMBA-YBEGLDIGSA-N 430.493 4.070 0 1 IIAF O=C(c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccccc1)N1CCOCC1 82132366 UJJUIMWBCPAVRF-UHFFFAOYSA-N 442.441 4.247 0 1 IIAF COc1nc2ccccc2cc1CN(Cc1ccc(Cl)cc1)C[C@H](O)CN1CCCC1 96939095 SAPFEAHMUBBCJH-HSZRJFAPSA-N 439.987 4.356 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C5=CN[C@H](C(C)=O)N5)[C@@]4(C)CC[C@@H]32)C1 118920992 IOHCFHGYJIIWEM-YVJFYBQISA-N 426.601 4.446 0 1 IIAF Cn1cc(C(=O)c2cncc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c2cncnc21 169707849 NPPXOIJQZQUUBW-UHFFFAOYSA-N 440.385 4.257 0 1 IIAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccccc1)C3 200576242 VYKMMBSVMPSIDP-IBGZPJMESA-N 431.561 4.162 0 1 IIAF NCCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(O)cc3)n21 207220803 BFDYPWZGYIYZPW-INIZCTEOSA-N 445.441 4.450 0 1 IIAF O=C(O)c1ccccc1/C=C/c1nc2c(I)cnc(Cl)c2[nH]1 586879716 MYNOPVWHUQSNFG-AATRIKPKSA-N 425.613 4.085 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)cc12 587036986 CNKWIDCXYRCCQJ-LBPRGKRZSA-N 445.552 4.142 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3ccccn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587337865 BSCANVLJQJRTSP-CLLDFNAGSA-N 444.462 4.173 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(N3CCOCC3)Oc3c1ccc1ccccc31)O2 587399633 LLXHTOWPOYBNIR-AREMUKBSSA-N 428.488 4.157 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cn(Cc4ccc(Cl)cc4Cl)nn1)[C@@H](C2)C3=O 587421202 UFUMFTKSTDIHRM-BTYIYWSLSA-N 430.291 4.305 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCCn2ccnc2)c1 587578931 SMBRZNZBAXYGSD-RCZVLFRGSA-N 428.444 4.371 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2[C@H]([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@@H]2C1 587593181 JVDPWGMWVOPEAM-MJWLFBTRSA-N 437.492 4.225 0 1 IIAF CCOc1ccc(-c2nn(C(=S)NC(C)(C)C)c(=O)c3ccccc23)cc1OCC 587671268 PZYXABLBVRTHPP-UHFFFAOYSA-N 425.554 4.382 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CCCC(=O)CNC(=O)OC(C)(C)C)N1 587754541 KLIXHBFUHILVPA-XIKOKIGWSA-N 443.357 4.428 0 1 IIAF Cc1[nH]c(-c2ccco2)nc(=O)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587776101 WHFCJSQKIMZLGT-WVDJIFEKSA-N 432.293 4.038 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(C2CCCCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800253 WHJZDAXKEZQVKZ-ZSEKCTLFSA-N 440.353 4.420 0 1 IIAF COC(=O)[C@@]1(c2c(C)[nH]c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587801043 CVGMGSIVZJAWGI-FIKIJFGZSA-N 431.305 4.329 0 1 IIAF Cc1cc2c(cc1O)[C@@](CCc1ccc(Br)cc1)(C1CC1)N[C@H](C(=O)O)C2 963547474 BOISQALXZIJUNK-SIKLNZKXSA-N 430.342 4.300 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21C[C@@H]2NCCc3cccc1c32 963915104 LABRLUKNFPNKBG-SWGGMNADSA-N 448.563 4.466 0 1 IIAF COc1cccc([C@@H](CCN2CCOCC2)NC(=O)c2ccc(-c3ccnc(F)c3)cc2)c1 1857535216 RURMYELSAFPPJN-XMMPIXPASA-N 449.526 4.090 0 1 IIAF CCOC(=O)[C@H](C)n1cc(-c2cccc3c2C(=O)c2ccccc2[C@]3(O)C(F)(F)F)cn1 1857575005 QGLASXHMGWAPAQ-WHEQGISXSA-N 444.409 4.017 0 1 IIAF C[C@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2ccc(CS(C)(=O)=O)cc2)no1 1857614157 WAFRCJFBOWCUFJ-WYTFLKLQSA-N 448.585 4.487 0 1 IIAF COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)O)c1sc(=O)n(C)c1-2 1911571475 DUTKHMFROMXYEH-MRXNPFEDSA-N 428.897 4.143 0 1 IIAF COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCC(C)C)C2 95570830 BXIXLRKCYDPNOG-RLWLMLJZSA-N 440.584 4.205 0 3 IIAF CC(C)(C)n1nnnc1[C@@H](c1ccccc1)N1CCN(c2c(Cl)cncc2Cl)CC1 95601644 SNMMHISJMYSFIZ-GOSISDBHSA-N 446.386 4.042 0 3 IIAF C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1 3940832 WKHRJYRDYDDUFZ-WJGLBBAVSA-N 441.593 4.099 0 1 IIAF COC(=O)[C@H]1C(=O)Oc2ccc(Br)cc2[C@H]1[C@H](C)C(=O)c1ccc(C)cc1 4112827 SCDMCGDOGLXNHN-RZAIGCCYSA-N 431.282 4.068 0 1 IIAF CN(Cc1ccccc1)C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13557016 OYKWANQKLHEKSS-UHFFFAOYSA-N 428.584 4.278 0 1 IIAF CCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC 27107883 WFMGEMPWKRJJHM-UHFFFAOYSA-N 438.299 4.074 0 1 IIAF CC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(-c3ccccc3)oc2C)C1 71333542 TZTZUIQXHKAHBD-DENIHFKCSA-N 425.573 4.041 0 1 IIAF COc1ccc(CCN(C)Cc2coc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC 72183905 UVTJCHYLTLHCFI-UHFFFAOYSA-N 442.512 4.059 0 1 IIAF CCOc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NC[C@H]3CCCO3)n2)cc1 82195822 ZIAAKSRXKKSOCS-MSOLQXFVSA-N 435.615 4.038 0 1 IIAF O=C(Nc1sc2c(c1C(=O)NCC1CC1)CCOC2)c1ccccc1OC(F)(F)F 95560136 FOMLKVUZJGVNAW-UHFFFAOYSA-N 440.443 4.112 0 1 IIAF CCOC(=O)C1=N[C@@]2(SC1)C(=O)N(C1CCCCC1)c1ccc(Br)cc12 96909007 QKWUMUROXFWNBZ-IBGZPJMESA-N 437.359 4.032 0 1 IIAF Cc1cc(C)n2nc(SCc3nnc(SCc4ccc(F)c(F)c4)s3)nc2n1 96928615 YERVZPBLUUEPJQ-UHFFFAOYSA-N 436.538 4.455 0 1 IIAF CCOC(=O)c1[nH]c(Br)c(-c2ccc3c(c2)OCCO3)c1Br 96933269 WDVAOZYNGUEDMW-UHFFFAOYSA-N 431.080 4.155 0 1 IIAF CN(C)C(=O)c1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4Cc3cc(F)ccc3F)cc2)c1 100093372 SPZDIUCMPMKOCP-OOSCYNTBSA-N 447.529 4.273 0 1 IIAF CS(=O)(=O)N1[C@H](c2ccc(Cl)cc2)CC=C(C(=O)O)[C@@H]1c1cccc(Cl)c1 136987050 SEBNRSDJCFLQMT-ROUUACIJSA-N 426.321 4.452 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccccc2)cc1 166304333 JWFPAIPDVHGXSU-UHFFFAOYSA-N 430.913 4.079 0 1 IIAF Oc1nc2sc(Br)cc2c(N[C@@H]2CCNC2)c1-c1nc2ccccc2[nH]1 299832848 WQUYFKRIHZMCOK-SECBINFHSA-N 430.331 4.082 0 1 IIAF COc1cc2c(=NCCCCCN3CCCC3)[nH]c(N3CCCC3)nc2cc1OC(C)C 473113967 KVDGFQGPORILJE-UHFFFAOYSA-N 441.620 4.126 0 1 IIAF O=C1C[C@@H](Cc2nc3ccc(Br)nc3[nH]2)c2c(Br)cccc2O1 587001931 BBHSGZZBWIKELS-MRVPVSSYSA-N 437.091 4.118 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(Cl)cnc2[nH]1 587106362 ANHAGIXJODPZHS-CYBMUJFWSA-N 430.839 4.156 0 1 IIAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(F)c(C)c5[nH]4)nc3n2)cn1 587128392 MRHGSEMYDCRURK-UHFFFAOYSA-N 440.433 4.054 0 1 IIAF COc1ccc(-c2nc3ccc(Br)c(O)c3[nH]2)c(I)c1 587179612 ZJZIBBMQSVFOQN-UHFFFAOYSA-N 445.054 4.311 0 1 IIAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587230993 KYQNVNGSMNDVEA-WDEREUQCSA-N 448.283 4.381 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(I)=COc4ccc(C)cc41)[C@@H](C2)C3=O 587428753 QOCZBXYQMMRRCA-VBKZILBWSA-N 446.240 4.315 0 1 IIAF CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc(C(F)(F)F)c21 587558562 XBANXYPPSJIWEG-VGSWGCGISA-N 441.361 4.245 0 1 IIAF COC(=O)c1ccc([C@]2(c3cc[nH]c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587590262 SBQCKJUUKBSGCI-ATIYNZHBSA-N 441.439 4.412 0 1 IIAF COc1ccc(C2(c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)CC3(CCC3)C2)cc1 587935569 NYLQWVLLVYJSIP-UHFFFAOYSA-N 425.554 4.072 0 1 IIAF COCCCN1CCc2ccc(OC)cc2[C@@]1(C)c1cc(Br)c(OC)nc1C 961318045 FHFBZNAYYPQAFZ-JOCHJYFZSA-N 449.389 4.328 0 1 IIAF C[C@@H](N=c1nc[nH]c2oc(-c3ccc(NCCN4CCOCC4)cc3)cc12)c1ccccc1 1772603359 IXWNBJIHUPTSDI-LJQANCHMSA-N 443.551 4.229 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccc[nH]1 1772629688 LCZMXKRXXCYHBB-WGSAOQKQSA-N 437.613 4.125 0 1 IIAF CC1=C[C@H](CNC(=O)NCc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356319101 BXSOJUOGRXVQMH-GVAUOCQISA-N 448.611 4.442 0 1 IIAF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3CC=C4CO[C@H](O)[C@@H]4[C@@]3(C)[C@@H](O)C[C@@H]12 2356616582 YMYZEYRNPFVYQM-WDGBZVCASA-N 446.628 4.461 0 1 IIAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)NCC(C)(C)CO)cc1 769834 LRKNRWDRKKGWBI-ILBGXUMGSA-N 445.563 4.132 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2F)[C@H]1C(=O)N(C)C 771577 LQICHJSWSDGEBF-PKOBYXMFSA-N 435.293 4.167 0 1 IIAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)c1 4051712 OXIFOWSTVURSQY-ILBGXUMGSA-N 430.504 4.372 0 1 IIAF C[C@@H](C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc2c(N(C)C)cccc12 10450377 BBEVUGKQIVRSCQ-HNNXBMFYSA-N 446.956 4.223 0 1 IIAF Cn1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 13613349 GGWUCCLVCATVGO-JAXLGGSGSA-N 427.568 4.194 0 1 IIAF O=c1c2ccc(F)cc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1Cl 34392522 TUUZKUKCKBFCKN-UHFFFAOYSA-N 438.875 4.137 0 1 IIAF N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)NCc1ccccc1 43021616 VCWXOQKABRAOAZ-UHFFFAOYSA-N 445.700 4.054 0 1 IIAF C[C@@H](CO)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624767 KOHAQNVGTABZFS-VMCITFDSSA-N 436.677 4.383 0 1 IIAF in-vitro C/C=C(\C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)C=C(C)C 70647117 CRQDVOOXGMAUAP-KXYJEEOFSA-N 426.465 4.393 0 1 IIAF in-vitro CCCCCN[C@@H](c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1)c1nnnn1C(C)(C)C 96909672 MVQNVQRLTMULFK-FCHUYYIVSA-N 447.587 4.151 0 1 IIAF Cc1ccc(CNCC2(F)CCN(C(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)CC2)nc1 101369415 YZSFZFBVRUOMIX-WSUXWNOTSA-N 433.999 4.388 0 1 IIAF O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ccncc2)c(-c2ccc(Cl)cc2)c1 103247983 RESZTQWSVRJAHG-FGZHOGPDSA-N 437.927 4.409 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc12 114711527 CFUITCCHCBGGSV-UHFFFAOYSA-N 438.601 4.311 0 1 IIAF CCCOc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1 115656588 MFMJSQNVBXHQGX-SANMLTNESA-N 430.479 4.427 0 1 IIAF Cc1nc(C(=O)N2C[C@@H]3CN(c4cnc5ccccc5n4)[C@@H]3C2)c(-c2ccccc2F)s1 116826589 GQWQSRXZJIQFPF-FOIQADDNSA-N 445.523 4.162 0 1 IIAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cscn2)cc1 169696116 ASXCZCGWGYHYBW-FGZHOGPDSA-N 448.544 4.455 0 1 IIAF CC1(C)Oc2cc(C34C[C@H]5C[C@@H](CC(C(N)=O)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 299859389 HVKFOCFHAVNCJA-PEICKEMYSA-N 425.569 4.131 0 1 IIAF COc1cc2c3c(c1)O[C@@](C[C@H](C)C(=O)O)(c1cccc(Br)c1)[C@@H](C2)C3=O 587416835 GITQBAPAYVDEJN-VQDICGIKSA-N 431.282 4.211 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1ccc(C(F)(F)F)cc12 587713356 NGLOXIGWEFOOSB-WNWIJWBNSA-N 429.211 4.337 0 1 IIAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587795304 NLDZGQZVOCIWSO-GIGQVBGESA-N 441.304 4.009 0 1 IIAF Cc1[nH]c([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(C)c1CCC(=O)O 962965232 ZUOMAFHOCGYPJI-NRFANRHFSA-N 436.474 4.408 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@](C)(c3ccccc3NC(=O)OCC(F)(F)F)c3cccc1c32 963036759 VJUAOQYDGHLLIS-LRTDBIEQSA-N 433.430 4.114 0 1 IIAF O=C(NCc1ccc(N2CCCC2)nc1)c1coc(Cc2ccc(OC(F)(F)F)cc2)n1 1857761450 GGLRFXACWCOWSX-UHFFFAOYSA-N 446.429 4.089 0 1 IIAF C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)c1C 1857768252 FPKTVYNIGHYTRC-INIZCTEOSA-N 445.563 4.267 0 1 IIAF CCOC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356321878 BPYSIBBIDTVCQX-IMHYZDBDSA-N 434.617 4.135 0 1 IIAF CC(C)=CCc1ccc(O)c(C(=O)O)c1C(=O)c1cc(C)cc2c1O[C@@H](C(C)(C)O)CO2 2356434638 ZEKIVNGGENIILG-LJQANCHMSA-N 440.492 4.049 0 1 IIAF C[C@@H](C=CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356478068 QSXDPPCWQOXDPP-CNGNNLJJSA-N 448.644 4.251 0 1 IIAF C[C@H]([C@@H]1CC[C@@](C)(O)CN1C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356635757 JTBAWWCDNDKCDH-QBFHOYCRSA-N 445.688 4.378 0 1 IIAF Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1)[C@H](NC(=O)c1ccccc1)C(=O)N2 9224047 BTRQCTQTQSTCJD-PKTZIBPZSA-N 440.478 4.202 0 1 IIAF CCN(Cc1ccccc1)C(=O)Cn1c(=O)cc(C)c2c(C)nn(-c3ccc(C)cc3)c21 9645256 ZZMPIMPGUUUORM-UHFFFAOYSA-N 428.536 4.161 0 1 IIAF C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(Cc2cc(=O)n3ccccc3n2)C1=O 9834158 WPNLABHKENBLSH-INIZCTEOSA-N 442.906 4.121 0 1 IIAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@@]1(O)Oc3cc(O)ccc3[C@@]1(CC=C(C)C)O2 14690538 KDTSLDXCGUETMJ-JWQCQUIFSA-N 438.476 4.220 0 1 IIAF biogenic CCOc1ccc(Cc2nc3cc(S(=O)(=O)CC)ccc3n2CC2CCOCC2)cc1 29046812 AGPVLEDUINGMDZ-UHFFFAOYSA-N 442.581 4.246 0 1 IIAF O=C(NC1CCN(CCc2c[nH]c3ccc(F)cc23)CC1)c1ncc(-c2ccccc2)[nH]1 45189458 BQNDQDQPDLRGFM-UHFFFAOYSA-N 431.515 4.134 0 1 IIAF O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cccc(Cl)c3)s2)C[C@@H]1c1ccccc1 48999189 JOVDEAHLRNWDIH-UZLBHIALSA-N 433.938 4.358 0 1 IIAF O=C(Nc1cccc(OCCCCCN2CCNCC2)c1)NC12CC3CC(CC(C3)C1)C2 66259268 UDVJSYFVWSYVIP-UHFFFAOYSA-N 440.632 4.231 0 1 IIAF Cc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1 72181776 JDCGDQRYILBLKZ-UHFFFAOYSA-N 430.483 4.311 0 1 IIAF C[C@@H](Sc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C)C(=O)O 73196071 GNONYCVIRMFUNY-CQSZACIVSA-N 432.505 4.453 0 1 IIAF CCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN(C)C)cc2)cc1 73280235 WAQCLZPMZWQVCT-UHFFFAOYSA-N 440.613 4.436 0 1 IIAF Cc1nn(-c2ccccc2)c2c1cc(CNCc1cccc(C(F)(F)F)c1)c(=O)n2C 169341006 SHLPPXICAULIFU-UHFFFAOYSA-N 426.442 4.341 0 1 IIAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 169687616 QAADJGLUEXTTND-PMACEKPBSA-N 433.533 4.434 0 1 IIAF CO[C@@H](C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697203 HVESNMTZXGJVII-IRFCIJBXSA-N 430.589 4.085 0 1 IIAF CNc1nc(Nc2cc3c(cc2Cl)c(C(=O)N(C)C)cn3C)ncc1C(F)(F)F 169704582 VBCBTWSPSDIPGA-UHFFFAOYSA-N 426.830 4.128 0 1 IIAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2-c2ccccc2)c1 169707093 NWXRHLYKXVHHEE-BEFAXECRSA-N 438.478 4.362 0 1 IIAF Cc1ccc(Cn2c(Nc3cccc(C(F)(F)F)c3)nc(=O)n(C(C)(C)C)c2=O)cc1 200513782 GSQTVLOBZSWCFK-UHFFFAOYSA-N 432.446 4.279 0 1 IIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c([C@H]2CCCO2)nc1C#N 219054162 AVBJTVWYXKPBRN-HSZRJFAPSA-N 437.503 4.220 0 1 IIAF CCOc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1 299828006 QFZIDIYRMNOSQN-RUZDIDTESA-N 434.442 4.176 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(-c3ccc(NC(=O)C(C)(C)C)nc3)nc2c1 587247474 MTZRRGVUVNWAQN-UHFFFAOYSA-N 431.290 4.159 0 1 IIAF O=CNc1ccccc1[C@]1(CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341486 YVKWLPNUQRIUHX-ZCYQVOJMSA-N 449.434 4.219 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(Br)cc(Br)c1N)[C@@H](C2)C3=O 587414707 WTLJIEPHWMHNRW-APPDUMDISA-N 439.103 4.291 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(N4CCOCC4)cc1)[C@@H](C2)C3=O 587443936 NDGPGWCMAGNDQZ-HOFKKMOUSA-N 427.500 4.223 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OCC)c(CN3CCOCC3)c1)CC2=O 587474857 KLNFNEYBRQLOJZ-SANMLTNESA-N 439.552 4.456 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OCC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599737 ZNSUUHSAHJXRIX-PXDATVDWSA-N 434.444 4.211 0 1 IIAF CCOC(=O)Cn1c(C)cc2c1CCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587757511 OGBDOSUYGOAOOS-DMZKTXOQSA-N 449.364 4.375 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCN2CCOCC2)(c2ccccc2)N1 587777055 YVWASEDSBUSHAU-ZHRRBRCNSA-N 433.365 4.088 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c2c1 587789131 CDGMSQKMUMHXDL-YYSFKGJASA-N 433.277 4.400 0 1 IIAF O=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)c1ccc(F)cc1 653859667 KNDSYBYXJHSASV-WREZULKGSA-N 425.592 4.231 0 1 IIAF COc1cc(Br)c([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1OC 962577841 ZHDSRHOEUPOCGS-GTJPDFRWSA-N 436.346 4.449 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@](C)(c1cccc(OCc3cnc(Cl)s3)c1)NCC2 962923463 HTOLOFCHPZRUNH-QHCPKHFHSA-N 441.984 4.487 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2ccc(F)c(Br)c2F)N1 962977286 OQGZJKNQGIMQGT-MEBBXXQBSA-N 438.602 4.347 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)c2c(F)cccc2C[C@@H]2CCCN21 963097077 FHVUEASSPJVDNF-BVZFJXPGSA-N 425.500 4.011 0 1 IIAF COc1cc(N2C(=O)CN(Cc3ccc(F)cc3C(F)(F)F)C2=S)ccc1N(C)C 1857647918 UUDXYHBACUGTRA-UHFFFAOYSA-N 441.450 4.053 0 1 IIAF CC1=C([C@H](C)C(=O)NCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 1857750713 KGROSYIMVACOQC-VNXLSESOSA-N 440.584 4.205 0 1 IIAF C[C@@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@]2(O)C1 2356495650 ZHFCFFSSVSIEIR-HTDAZBODSA-N 431.661 4.338 0 1 IIAF C[C@@H](CO)CC[C@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356536246 HJMSZKKOQIZOLJ-LZQZKFTPSA-N 434.661 4.303 0 1 IIAF CC(C)(C)CC(=O)N1CC[C@](C)(O)[C@H](NC(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 2356705862 GDXNPTMSFPMMBF-RQTOMXEWSA-N 426.532 4.085 0 1 IIAF O=C(N[C@H]1CCCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(F)c(F)c1 199408311 VUTQSGKTGBEOCO-SFHVURJKSA-N 442.384 4.175 0 3 IIAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4055622 RMYQLZZGQMMEPP-PKOBYXMFSA-N 425.287 4.377 0 1 IIAF O=C1[C@H](Cc2ccccc2N2CCNCC2)SCCN1c1ccc(Cl)c(Cl)c1 45283521 LCJMOOYZLAZDBK-FQEVSTJZSA-N 436.408 4.094 0 1 IIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CNC[C@H]1c1cccc(C(F)(F)F)c1 49035521 YTLDKYRSLDUIMH-HOTGVXAUSA-N 435.833 4.142 0 1 IIAF O=C1N(Cc2ccc(Cl)cc2)c2ccccc2[C@@]1(O)c1ccc2c(c1)OC(F)(F)O2 71341319 YZAONQRFVLKKNF-NRFANRHFSA-N 429.806 4.444 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nccs3)cc12)C(=O)O 73220790 MUMVNZHARHFSLP-SFHVURJKSA-N 430.507 4.097 0 1 IIAF in-vivo CCCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1 84723949 XHRZOMIMLIVCLD-UHFFFAOYSA-N 430.556 4.407 0 1 IIAF O=C1Cc2c(cccc2N2CCN(CC[C@@H]3CCc4[nH]c5ccc(F)cc5c4C3)CC2)N1 84725293 JKXXYZQCPDWCDR-KRWDZBQOSA-N 432.543 4.119 0 1 IIAF CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1)S2 95557584 SNWYWCATTRKMFA-UMUMUWHJSA-N 425.529 4.125 0 1 IIAF CCN(CC)CCNC(=O)c1cccn2cc(-c3cccc(-c4cncc(OC)c4)c3)nc12 96916059 PZZWGIDAIWPQNB-UHFFFAOYSA-N 443.551 4.144 0 1 IIAF Cc1cc(=O)oc2cc(OCc3cn(Cc4cc(=O)oc5ccc(Cl)cc45)nn3)ccc12 103264176 ZSWCJCDCUIDKSG-UHFFFAOYSA-N 449.850 4.080 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(C)c2)[C@@]12C(=O)Nc1ccccc12 169324647 VUTGIDDNIWEICT-JCYRPKCISA-N 428.488 4.310 0 1 IIAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@@H](N)CC2 473201065 SNEWAYMPYBRUPQ-RPWUZVMVSA-N 432.605 4.030 0 1 IIAF O=S(=O)(c1ccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2c1)N1CCOCC1 587054629 PHVFJQHTQYRHKM-QPJJXVBHSA-N 438.336 4.061 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(CN(Cc3ccccc3)C(=O)C23CC3)[C@H]1c1ccc(F)cc1 587347811 VCYYKXLLSSBRGE-HOFKKMOUSA-N 443.474 4.452 0 1 IIAF Cc1ccc2c(c1)OC(C(=O)O)=C[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360272 UMZJMYJEERCXMR-RDGATRHJSA-N 432.403 4.455 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1c(N3CCN(C)CC3)n(C)c3ccccc13)CC2=O 587475244 NNRIRHOHZXHZRD-QHCPKHFHSA-N 433.552 4.295 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2nccn2C)(C(Cl)(Cl)Cl)N1 587679860 HINQQHLZKSOTQJ-CLAHSXSESA-N 441.559 4.470 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cncc(I)c2)N1 587733654 PGQLVUDPPHGFNU-AYVTZFPOSA-N 447.089 4.211 0 1 IIAF COc1cc2c(cc1OC)[C@](CC1OCCO1)(c1ccc(OC(C)C)cc1)N(C)[C@H](C)C2 962626940 KDZGNSHQJLAUEE-DWXRJYCRSA-N 441.568 4.374 0 1 IIAF O=C(O)CCC[C@@]1(C(F)(F)F)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962961196 REPJUAZSXJYYNJ-QGZVFWFLSA-N 425.369 4.369 0 1 IIAF NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(-c5ccccc5)cc4)n3n2)cc1 1772586811 KJSDXGKJLVBKGD-UHFFFAOYSA-N 432.530 4.439 0 1 IIAF COC(=O)[C@@H]1CCc2c(sc3c2c(-c2ccccc2)nc(=O)n3Cc2c(C)noc2C)C1 1857553719 IHNNISAMSFWUOH-MRXNPFEDSA-N 449.532 4.056 0 1 IIAF COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)ncnc2c1 1857568312 UCMVZMXGBOBQEZ-UHFFFAOYSA-N 446.429 4.139 0 1 IIAF CCN(CCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1OC 1857757447 CANAKPWJRABCGN-UHFFFAOYSA-N 430.570 4.391 0 1 IIAF CC(=CC[C@@H]1OC(=O)C=C1C)CC[C@@H]1[C@](C)(O)C[C@H](O)[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C 2356746735 NKTJDMMVKWZHED-LYZKEMSOSA-N 434.573 4.004 0 1 IIAF CC(=CCn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(CO)=CCC[C@@H]21 2356787413 BKQXLKBEZUKCRP-AQRIHKAZSA-N 438.640 4.336 0 1 IIAF CCOc1ccc(N2C(=O)N[C@@]3(c4ccccc4)N(C)C(=O)N(C)[C@]23c2ccccc2)cc1 1650544 PIYQBHXTZCMPOY-IZZNHLLZSA-N 442.519 4.318 0 1 IIAF CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@H]21 3978277 WLKZRTPUMRBWMX-HKOQAOISSA-N 438.520 4.198 0 1 IIAF in-vitro COc1ccc(N2CC[C@@H](c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F 3987185 JZLJFPPMJZLDTF-FQEVSTJZSA-N 442.531 4.228 0 1 IIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3cc[nH]n3)n2)CC1 13782353 FOYMTZMTURRROB-UHFFFAOYSA-N 444.366 4.421 0 1 IIAF CC(C)(C)c1ccc(Oc2cccc([C@@H]3SCC(=O)N3[C@@H](CC(=O)O)C(=O)O)c2)cc1 27842987 UHVSLERTCWDQPU-RXVVDRJESA-N 443.521 4.278 0 1 IIAF CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2[C@@H]1c1ccc(OC)c(OC)c1)CCCCC3 28968738 NIYBNENPLJFRIF-OAQYLSRUSA-N 438.524 4.311 0 1 IIAF CC(C)[C@H]1C(=O)c2[nH]ncc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1 49036391 OPEFYDWQQPVVGM-SJORKVTESA-N 429.464 4.037 0 1 IIAF OC[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3ccncc3)CCCCN12 95874505 DHRZOFWSMUHDRO-ZONZVBGPSA-N 431.555 4.312 0 1 IIAF Cc1cccnc1-c1cc(N2CCC(C(=O)NC[C@@H]3CCCCO3)CC2)ncc1Cl 146877019 LYRPVQFQVCVNQI-SFHVURJKSA-N 428.964 4.007 0 1 IIAF O=C(NCCCCN1CCN(c2cnc3ccccc3c2)CC1)c1cc2ccccc2cn1 165772859 YPKNRVSBLNMPFJ-UHFFFAOYSA-N 439.563 4.115 0 1 IIAF C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3C2=O)OC1(C)C 169302240 KQQCRROSXYLRKY-HJNZCBDLSA-N 446.628 4.086 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c2c1 587093426 MHPCAYQTTNJGTR-UHFFFAOYSA-N 444.504 4.358 0 1 IIAF C[C@@]1(CC(=O)Nc2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567184 FWQLUUMMSKZTTF-OFNKIYASSA-N 425.387 4.420 0 1 IIAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1ccnc1 587754339 LNIXNTCAMKKANF-LRTDBIEQSA-N 430.321 4.465 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587805580 HSPXPVSPWOELFY-PEBXRYMYSA-N 448.332 4.115 0 1 IIAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(OC)c1OC(C)=O 587808453 QFCNLHNWBLKGJL-DGIBIBHMSA-N 438.293 4.154 0 1 IIAF Cc1ccc([C@@]2(CC(=O)CCCO)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587828400 SJRXIMYDDOXUHQ-IVZQSRNASA-N 434.349 4.406 0 1 IIAF NC(=S)CCC1([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)CCCCC1 962643710 VUEDZTUHCSRSCE-GUYCJALGSA-N 430.492 4.242 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3ccccc3)(c3ccc(F)cn3)N12 962670476 QWRFZRKNOMVACL-FTJBHMTQSA-N 427.479 4.159 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(C[C@H]1CCC[C@H](N)C1)N(C(=O)c1ccccc1N)CC2 963155391 GUUWEBFOSMAPPD-IAKTWSEQSA-N 437.584 4.107 0 1 IIAF CN1CCc2c(Br)cccc2[C@@]12C(=O)Nc1c(Br)cc(F)cc12 963280076 LVNVGIWSDKSSIO-QGZVFWFLSA-N 440.110 4.034 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCCC(C)=O)c1ccc(C2OCCO2)s1 963636776 SEVXIOWDJGMUPB-IZHWHUGBSA-N 445.581 4.348 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@@H](C)C(=O)NC(C)C)cc3)C2)c1F 1772605203 FMIRTPCFBJUUFH-YLJYHZDGSA-N 428.552 4.328 0 1 IIAF Cc1cnc(Nc2ccc(S(C)(=O)=O)cc2)nc1Nc1nc2ccc(F)cc2s1 1857547772 GYOJIYFVKQVECP-UHFFFAOYSA-N 429.502 4.425 0 1 IIAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)C3=C(CC[C@H]21)CN(CCc1cnc[nH]1)C3=O 2356485022 PMVWGQVWJXGXMI-QCFNLOJCSA-N 425.573 4.198 0 1 IIAF C[C@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356643288 NHTXVOKRJSZBJV-XKZOSKRYSA-N 444.704 4.025 0 1 IIAF COc1ccc(N[C@H](CC(=O)c2c(O)n(C)c3ccccc3c2=O)c2ccccc2O)cc1 3846554 UOJRAOAJNDWHKO-HXUWFJFHSA-N 444.487 4.385 0 1 IIAF biogenic COc1ccc(CN2C=CC=C3C2=Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N3C)cc1 28638505 KVBHHMLFKKNNOF-UHFFFAOYSA-N 449.454 4.292 0 1 IIAF CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)N(c3ccccc3F)C2)cc1 29417426 XIPWEBQITIJTCZ-UHFFFAOYSA-N 425.456 4.326 0 1 IIAF Nc1nc(NCCCCCCNS(=O)(=O)c2cccc3ccccc23)nc2ccccc12 34048109 RAWXKZPWRXQRSI-UHFFFAOYSA-N 449.580 4.316 0 1 IIAF CN1CCN([C@@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 71296885 UOKNIZKXADWQLG-XMMPIXPASA-N 447.966 4.498 0 1 IIAF COc1cc(-c2cn([C@H]3C[C@H](C4CCCCC4)CCNC3=O)nn2)ccc1-n1cnc(C)c1 84587612 JNFOGXJJZYQSCU-XXBNENTESA-N 448.571 4.095 0 1 IIAF C[C@H]1CN(Cc2nnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)C[C@@H](C)O1 95564469 XIVPHQUBCBYMGT-GASCZTMLSA-N 428.496 4.370 0 1 IIAF CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2cc(Cl)ccn2)nc2nc(N)sc12 95601770 IODWPMZCKDAIJU-CMPLNLGQSA-N 439.010 4.389 0 1 IIAF OC[C@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(Cc3ccccn3)CCCCN21 95874293 AJQBEYUJIHHKLX-KWXIBIRDSA-N 431.555 4.312 0 1 IIAF CCCCc1c(C(=O)NCc2c(C)ncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1 96273278 OKTLLGASRZHYJD-UHFFFAOYSA-N 449.584 4.014 0 1 IIAF Clc1ccc2c(NCCN[C@H](c3ccc(Cl)c(Cl)c3)c3nnn[nH]3)ccnc2c1 103230543 JCDLGUHEVSBDSG-GOSISDBHSA-N 448.745 4.499 0 1 IIAF CC(C)(CNC(=O)c1ncc2cc(Oc3ccc(Cl)c(F)c3)ccc2c1O)C(=O)O 146681605 BTORTRFPTVLRGK-UHFFFAOYSA-N 432.835 4.366 0 1 IIAF CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3C(C)C)nn2-c2ccccc2)c1 169707248 IXQOJJLIKQEIAV-JOCHJYFZSA-N 431.540 4.233 0 1 IIAF CN(C(=O)Cc1ccc(F)cc1)c1cncc(C(=O)c2cn(C(C)(C)C)c3ncncc23)c1 169708048 PFSGKDRHOZQPDM-UHFFFAOYSA-N 445.498 4.157 0 1 IIAF COc1cccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)c1 299858098 GFFCDADQFYGHCE-SDHSZQHLSA-N 439.502 4.414 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299875238 CRHSTTRDSOBJSW-NEKRIBJYSA-N 432.561 4.137 0 1 IIAF CC(C)[C@](C)(O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586888545 KQIQNTKEFOZCRW-SFHVURJKSA-N 427.448 4.246 0 1 IIAF Cc1c(Br)csc1C(=O)c1c(CO)oc2cc(Br)cnc12 587276204 NGYRYMQYZUXCCJ-UHFFFAOYSA-N 431.105 4.446 0 1 IIAF COc1ccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587568801 DUHMGSKUQBTKEN-NCXNDVEFSA-N 447.487 4.342 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594543 MSCQFDYNXDIOEG-RNMIHPJCSA-N 437.492 4.370 0 1 IIAF COc1ccc(NC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(OC)c1 587655976 JLCAVZADMYNTKY-UHFFFAOYSA-N 437.402 4.439 0 1 IIAF CCn1ncc(Br)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587675611 ALPIOBHVQMNBBT-FVMDXXJSSA-N 431.147 4.365 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2cccnc2Cl)N1 587703149 FWJUYYZKSQOZIW-MLCYQJTMSA-N 426.717 4.415 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CC(NC(=O)OCc3ccccc3)C2)N1 587740712 FDQCQVBZNOFKRM-DTKABELVSA-N 433.321 4.407 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3c2cnn3-c2ccccn2)N1 587759802 MYCNBPHULQHRPK-ZSEKCTLFSA-N 427.321 4.283 0 1 IIAF COc1ccc([C@@]2(CCn3cncn3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587759958 NBOHMVRQPJZKLD-LHSJRXKWSA-N 445.336 4.056 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587806358 IBGULVKYMPJALF-SMSPXONGSA-N 434.305 4.337 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)OC(C)(C)C)(C2=COCCC2)N1 587836688 XHAWKIWHFCZTJR-MPBGBICISA-N 426.326 4.354 0 1 IIAF CC(C)(C)NC(=O)[C@@H]1c2cc(Cl)ccc2C(=O)N1C(c1cccnc1)c1cccnc1 653725592 VDRCYEXLSDKFAR-NRFANRHFSA-N 434.927 4.331 0 1 IIAF CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356384913 YOIYNKDARMAMBK-WEDONPJMSA-N 448.600 4.070 0 1 IIAF CCC=CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)C=C(C)C 2356527321 CSFQZXPZZLXCLW-PKTZIBPZSA-N 426.465 4.393 0 1 IIAF COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1O[C@@H]1CCOC1 43011355 YFPGZZRWTYUBTB-CQSZACIVSA-N 442.928 4.133 0 3 IIAF O=C(O)CN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682518 RXCYESDNNJKLOO-UHFFFAOYSA-N 449.347 4.049 0 1 IIAF COc1c(Cl)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl 13761823 ATGNWRJVESLUOP-UHFFFAOYSA-N 448.278 4.440 0 1 IIAF O=C(Nc1ccncc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27414658 VEXCGIFLHBOFMT-HSZRJFAPSA-N 433.943 4.168 0 1 IIAF CCN(CC)CCN1C(=O)[C@@H](O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27736389 QDYPFYYQCPPKQF-LEWJYISDSA-N 434.989 4.231 0 1 IIAF Cc1cc(-c2ccncn2)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12 28702754 SBTQQQGBWKEDIA-UHFFFAOYSA-N 427.512 4.008 0 1 IIAF COc1ccccc1-n1ccc(=O)c(OCCCCCOc2c(C)occc2=O)c1C 28712739 KUMCGNFDJMTCLB-UHFFFAOYSA-N 425.481 4.044 0 1 IIAF CCCC[C@@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1 40897408 QLXMJKAROKOWGA-KPVIDISKSA-N 439.346 4.270 0 1 IIAF COCCNC(=O)[C@H](CC(C)C)Nc1nc(-c2cccc(Br)c2)cs1 82192656 IKFFCUCLJTXTSP-HNNXBMFYSA-N 426.380 4.162 0 1 IIAF O=C(O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3s2)cc1C(=O)c1ccccc1 84619151 PPHIAMMNNOFOJG-UHFFFAOYSA-N 444.468 4.408 0 1 IIAF O=C1NC(=O)[C@H](Cc2ccc(OC[C@@H]3CCCN3c3ccc4ccccc4n3)cc2)S1 96903400 ATPRAFXRZSTZBN-RXVVDRJESA-N 433.533 4.177 0 1 IIAF Cc1cccc(NC(=O)Cn2c(=O)sc3cc(C(=O)c4ccccc4Cl)ccc32)n1 98084319 SBYHAVBREBETPM-UHFFFAOYSA-N 437.908 4.290 0 1 IIAF Cc1ccc(C(=O)NCc2cn([C@H](CC(=O)N=O)Cc3ccc4ccccc4c3)nn2)cc1 98209259 BKDSTKVFPHOHHU-QHCPKHFHSA-N 441.491 4.137 0 1 IIAF in-vitro CC1=C(CC(=O)OCCO[N+](=O)[O-])c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 103225353 UGPPJUZZTCNXBI-QSPVTREZSA-N 445.468 4.032 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(C(=O)O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O 103254086 WXMPYGAGLWMJAZ-JBIWOSBCSA-N 433.548 4.170 0 1 IIAF Cc1cccc(-c2[nH]c(CNc3cc(N(C)C)ccc3F)nc2-c2ccc3ncnn3c2)n1 142129347 WFURCCZQGVBPRV-UHFFFAOYSA-N 442.502 4.307 0 1 IIAF CN[C@H]1CCCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1 142910156 APHDIFQMSHEHKR-HNNXBMFYSA-N 435.482 4.001 0 1 IIAF CCCOC(=O)[C@H]1[C@@H](C(=O)OCCC[Si](C)(C)C)[C@H]2CC(=O)[C@H]1c1cc(O)ccc12 197962275 LKMPYIABNGXFSQ-FYZZASKESA-N 432.589 4.003 0 1 IIAF COc1cc(Cl)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 215502932 MADSSZAGIJQFOW-UHFFFAOYSA-N 426.885 4.155 0 1 IIAF COc1ccc(C2=NN(C(=O)c3cccc(OC)c3)[C@@H](c3ccc4c(c3)OCO4)C2)cc1 299869833 VKRWLWGNZBCSAQ-JOCHJYFZSA-N 430.460 4.424 0 1 IIAF COc1cncc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c12 587221002 UGJAELZSIFFQQA-MRXNPFEDSA-N 440.500 4.056 0 1 IIAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(Br)c(C)c(C)c3[nH]2)cc1 587225052 MKWZWEVYVNJCMN-UHFFFAOYSA-N 445.317 4.441 0 1 IIAF COc1cccc2c1[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C(I)=CO2 587385523 DIQHUIASBGVXCE-LJQANCHMSA-N 449.244 4.115 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4cc(OC)ccc4O[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587454993 HKXQYAYRJJJBIR-AFWDCEBSSA-N 428.440 4.207 0 1 IIAF COc1cccc(O[C@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1 587657321 YGXPZMWYKZDJEV-CQSZACIVSA-N 436.414 4.458 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](C(=O)O)Oc3ccc(Cl)cc32)N1 587697068 LHKJZBZVIODMIU-YZYVNEJNSA-N 440.696 4.255 0 1 IIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587714162 VGNIKYUBXBDEJL-VXJOIVPMSA-N 436.247 4.195 0 1 IIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587715179 WUZHATLTIOKJEQ-GLEZIHRCSA-N 436.247 4.195 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)cccc2S(C)(=O)=O)N1 587847042 FMZDVGFASQJNJW-HUTHGQBESA-N 432.742 4.269 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587847755 HFAICSDLHDWZLT-ORAYPTAESA-N 426.351 4.120 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc2cc3c(cc2s1)OCCO3 587869604 NKHBDBCJEWIYGN-UHFFFAOYSA-N 434.399 4.343 0 1 IIAF COc1cccc2c1N(C)C=C[C@@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173552 LTDLHOOCUQDMMB-OXQOHEQNSA-N 438.833 4.173 0 1 IIAF O=C(c1c(O)cc(O)cc1Nc1ccnn1Cc1ccccc1)N1Cc2ccccc2C1 1857583547 KKJCTWTWHJXUIJ-UHFFFAOYSA-N 426.476 4.242 0 1 IIAF O=C(NC1CC1)c1ccc(Nc2cc3nc(-c4ccc(C(F)(F)F)nc4)[nH]c3cn2)nc1 1857762928 NKXDVLSKBGKWQM-UHFFFAOYSA-N 439.401 4.070 0 1 IIAF CCCN(CCC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1c[nH]c2ccccc12 2499041 XHXTWARZWZZRGS-LOSJGSFVSA-N 446.595 4.317 0 1 IIAF CC(C)(C)c1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O 13528187 BVLQJXMZYHTYNI-UHFFFAOYSA-N 442.320 4.250 0 1 IIAF COc1cc2c(cc1OC)C(=O)C[C@H](CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2 13589203 LIGTZTZBNDYZHF-MRXNPFEDSA-N 425.500 4.183 0 1 IIAF C[C@H]1C(C(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)=Cc2ccccc21 13601765 KPFNWYVWLUHPGO-MYYSRTQBSA-N 425.463 4.258 0 1 IIAF CC1=C(C(=O)O)[C@@H](c2ccc(OCCCOc3cc(C)nc4ccccc34)cc2)NC(=O)N1 28706722 HJRQGDBEXBTKJY-HSZRJFAPSA-N 447.491 4.104 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 28759808 KLQBVBRFLXOVTB-JPEFHTFQSA-N 443.632 4.255 0 1 IIAF CCCC[C@@H](CC)CNCCNc1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1OC 28949316 OJORKNWWENEZBJ-OAHLLOKOSA-N 447.551 4.400 0 1 IIAF COc1ccc(N2Cc3cnc(Nc4ccc(F)cc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1 34799992 KXEMINRANVTICS-WOJBJXKFSA-N 449.486 4.228 0 1 IIAF in-vivo CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@@H]1c1ccc(Cl)cc1 40866938 VVIMIJNYMBJIDL-MOPGFXCFSA-N 439.968 4.291 0 1 IIAF CN(C)CCCOc1ccc(-c2nnc3ccc(-c4ccc(C(=O)N(C)C)cc4)cn23)cc1 82082733 BOSVUMFZBFAUKR-UHFFFAOYSA-N 443.551 4.096 0 1 IIAF CC(=O)Nc1ccc(-c2csc(NCCCC(=O)NCCOc3ccccc3)n2)cc1 82195757 WYYPRPCTHBINMX-UHFFFAOYSA-N 438.553 4.156 0 1 IIAF Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)[C@@H](C(=O)NC(C)(C)C)c2cccnc2)c1 95596344 APPUOGWEGCGBON-JOCHJYFZSA-N 447.583 4.415 0 1 IIAF COc1ccccc1-n1c(S)nnc1-c1csc(NC(=S)Nc2ccccc2)n1 96916130 AGPFKGFEOWLSDM-UHFFFAOYSA-N 440.579 4.497 0 1 IIAF O[C@@]1(c2cccc(COc3ccc4c(-c5ccoc5)cncc4c3)n2)C[C@@H]2CO[C@@H](C1)O2 100014578 PWOBQFFALARCEM-ZPZUNKDASA-N 430.460 4.192 0 1 IIAF COc1ccc(CCC(=O)[C@H](C(C)C)[C@H](O)CCc2ccc(OC)c(OC)c2)cc1OC 103227438 GDQFRALXBNJRBH-FQRUVTKNSA-N 444.568 4.489 0 1 IIAF O=C(CSc1nc2nncc-2c(O)n1-c1cccc2ccccc12)NCc1cccs1 103976128 XCEDLBMPGDLPFW-UHFFFAOYSA-N 447.545 4.096 0 1 IIAF O=C(CC1CCOCC1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167167842 AQTXVHIDOGTVKD-UHFFFAOYSA-N 446.551 4.062 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1CC1(F)F 169697202 GACXEIRXCURUID-IMFGXOCKSA-N 434.527 4.315 0 1 IIAF CNC(=O)C1=C(C)[C@H]2Sc3ccccc3N=C2[C@@H](C(=O)NC)[C@@H]1c1ccc(Cl)cc1 169720532 AMMLKIWBHFQDSL-SVFBPWRDSA-N 439.968 4.109 0 1 IIAF CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)c1ccccc1)Cc1ccccc1 238789756 HJCNEFUICJXBJG-CLJLJLNGSA-N 443.543 4.409 0 1 IIAF COC(=O)c1ccc(Oc2ccc3nc([C@@H](C)Sc4nc(N)cc(O)n4)[nH]c3c2)cc1 586962652 UJOFWFQXCIGHDM-LLVKDONJSA-N 437.481 4.073 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2ncc(Br)cc2[nH]1 587181241 PCNNOTDOAZYJTR-ZETCQYMHSA-N 446.090 4.160 0 1 IIAF Nc1cc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)ccc1CC(=O)O 587249059 FLOWURAHLFWLQN-UHFFFAOYSA-N 430.180 4.100 0 1 IIAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587357807 OSTKAMNPMAANHG-BVAGGSTKSA-N 448.446 4.284 0 1 IIAF O=C(c1cccc(Br)c1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540256 MBESMHWMXDLEKS-UWJYYQICSA-N 425.234 4.368 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/N(C)C)([C@@H](C)Oc2cccnc2)N1 587738742 CLMSRXDGZPJPDI-UACOQOATSA-N 434.353 4.256 0 1 IIAF O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)n1nc2cc1Oc1ccc(F)cc1-2 587874352 WOAVDVGAKVAUEK-UHFFFAOYSA-N 426.879 3.906 0 1 IIAF Cc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=N[C@@H]3N[C@@H](SCCC(C)C)NC(=O)[C@@H]32)o1 618016307 BUXQUGUFWSBRKG-NXLVEIQXSA-N 431.602 4.483 0 1 IIAF CC(=O)c1ccc(-n2cccc2[C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962622665 AWEVVCFZHMUSOK-LAUBAEHRSA-N 444.409 4.267 0 1 IIAF O=C(O)c1cc(Cl)c([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c(Cl)c1 962626563 BVFYOZANSLWNBH-GCJKJVERSA-N 445.302 4.428 0 1 IIAF CC(=O)CC[C@@H]1C(=O)CC(C)(C)C[C@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962705395 NIULFHGQDDAQPH-ZVGUJKQYSA-N 443.437 4.013 0 1 IIAF C[C@@H]1C[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)[C@H](C)CN1C(=O)OC(C)(C)C 962732197 YBTAFPHNNOHROT-BYNIBCHQSA-N 426.479 4.193 0 1 IIAF CSc1ccccc1[C@]1(C[C@H](C)CC(=O)O)NCCc2ccc(C(=O)N(C)C)cc21 962927318 QEZDGVZLHSOVIT-GYCJOSAFSA-N 426.582 4.001 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]1[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963691 ZZODUIPMANDMHH-QZTJIDSGSA-N 426.479 4.407 0 1 IIAF O=C(C[C@@]1(c2ccco2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)c1ccccc1O 962967729 BWDSICURHFKNQT-QRQCRPRQSA-N 447.821 4.032 0 1 IIAF C[C@@]1(c2cn(-c3ccc(Cl)cc3)c(=O)nc2O)c2ccc(F)cc2C[C@@H]2CCCN21 963115701 XJFWOHJXAJCQGA-MBSDFSHPSA-N 425.891 4.015 0 1 IIAF Cc1noc(C2CCC3(CC2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c23)n1 963166117 CJWNOUBPTKVNGK-RMHQAKAESA-N 429.826 4.202 0 1 IIAF Cc1cc(C)c2c(c1)[C@]1(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)[C@H](N)CC2 963186643 QVNUAIBOZWYJRR-LZJOCLMNSA-N 438.877 4.092 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cccnc2Br)N1 963191061 XLSDBLUUMHINGW-MFKMUULPSA-N 435.627 4.205 0 1 IIAF Cc1n[nH]c(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1 1772605528 LNHAFDOZWRDZLA-UHFFFAOYSA-N 429.568 4.161 0 1 IIAF O=C(CN1CCCC1)NCCCCN=c1cc(/C=C/c2ccccc2)[nH]c2ccccc12 1857540096 OHEBRCQAWLWPEW-CCEZHUSRSA-N 428.580 4.231 0 1 IIAF CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(C)(C)N)c3)c(F)c2)ccn1 1857755063 UAOYOFUFXQGDIN-UHFFFAOYSA-N 437.475 4.210 0 1 IIAF CCOC(=O)c1ccc(Nc2cc3nc(-c4ccc(C(F)(F)F)nc4)[nH]c3cn2)nc1 1857759640 DKSXCVYJEULFQI-UHFFFAOYSA-N 428.374 4.354 0 1 IIAF COc1ccc(CCN(C)C(=O)N(C)C(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1 1857774912 VYNALDGSUBWCFO-UHFFFAOYSA-N 430.504 4.293 0 1 IIAF CC1=CC[C@@H]2C(C)(C)C[C@H](OC(=O)[C@](C)(O)[C@H](C)O)C[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O 2356441349 OTBHAYSBMVNSRJ-FSIWSOOJSA-N 438.605 4.330 0 1 IIAF CC[C@@H](O)CNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(OC)cc1OC 776946 NCJPOOHRCTWETQ-CYBMUJFWSA-N 430.888 4.180 0 1 IIAF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4295692 QKODOJLZSLVKEH-IRLDBZIGSA-N 429.923 4.173 0 1 IIAF COc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1 13492657 LNAUHJFPPUQFSP-UHFFFAOYSA-N 436.383 4.334 0 1 IIAF CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)CSc1ccccc1C(=O)NC(C)(C)C 13756934 XXMWJVHFFWXJGR-GOSISDBHSA-N 442.625 4.439 0 1 IIAF O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@H]2C1CCCCC1 26946546 BLOLFTVBCGZNLB-GIFXNVAJSA-N 427.548 4.284 0 1 IIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2sccc2C)n2nccc2N1 40935077 SKAACXGDHBJQHQ-OAQYLSRUSA-N 437.544 4.030 0 1 IIAF Cc1ccccc1NC(=O)Oc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1 66251326 OABWYXXWSIEQHQ-UHFFFAOYSA-N 443.547 4.493 0 1 IIAF Cc1cccc(N2C(=O)CS[C@@H]2c2c(Br)cncc2Br)n1 73196454 MYSKUHADLFNQOI-CQSZACIVSA-N 429.137 4.089 0 1 IIAF COc1cc(-c2cn([C@@H]3C[C@H](C4CCCCC4)CCNC3=O)nn2)ccc1-n1cnc(C)c1 84587609 JNFOGXJJZYQSCU-AUSIDOKSSA-N 448.571 4.095 0 1 IIAF CC(C)NC(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12 84739630 MGXJHZTXCQHFQE-LJQANCHMSA-N 448.579 4.274 0 1 IIAF COc1cc(S(=O)(=O)n2cc(C)c3ccccc32)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1 100633399 XRRLICWNHUIUIT-KXBFYZLASA-N 435.549 4.036 0 1 IIAF COC(=O)C(=C[C@]1(C)C[C@H]2C=C[C@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 101135381 OJZBQLXSVGNHBY-NIDHPJLVSA-N 447.616 4.446 0 1 IIAF O[C@](Cn1ccnc1)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 103173138 KQVAZOLXZNRDGK-HXUWFJFHSA-N 430.295 4.162 0 1 IIAF COc1cccc(N2CCN(C(=O)c3oc(C(F)(F)F)nc3-c3cccc(F)c3)CC2)c1 103291260 PJPULPPUYNQOBY-UHFFFAOYSA-N 449.404 4.471 0 1 IIAF Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3cnccn3)cc(N3C(=O)OCC3(C)C)c2)nc1 113542671 VMBJAODLXQLQDW-INIZCTEOSA-N 431.496 4.073 0 1 IIAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)cc4)c3)ncnc12 114346538 NHLHBOLWWGNMJH-UHFFFAOYSA-N 431.883 4.247 0 1 IIAF C[C@@H]1CC[C@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1 118555189 BVUZOFDSUCGTDO-SJORKVTESA-N 431.471 4.027 0 1 IIAF NC(=O)c1nn(-c2cccnc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2 165826293 AIQBCSUFJKXUDB-UHFFFAOYSA-N 443.894 4.038 0 1 IIAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)nn2)CCN1 169706749 KHDFBLMRVOKCMV-INIZCTEOSA-N 428.544 4.031 0 1 IIAF CC1=NC(=O)N[C@@H](c2ccc(OCCCOc3cc(C)nc4ccccc34)cc2)[C@@H]1C(=O)O 169720036 CEAPOXDTZKEKFC-PKTZIBPZSA-N 447.491 4.317 0 1 IIAF O=S(=O)(Nc1ncns1)c1ccc2c(N3CCC[C@@H]3c3cccnc3)cccc2c1 206149409 VYGVPSWYPYWPBU-LJQANCHMSA-N 437.550 4.229 0 1 IIAF CCN(C)c1ncc(C(=O)N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 299875899 DRROAMXDQYDGDM-SOHDHNSJSA-N 437.544 4.308 0 1 IIAF O=C(c1ccc(-c2cccnc2)cc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 473115004 QKHGTBQSPVILPT-UHFFFAOYSA-N 439.437 4.366 0 1 IIAF O=C1c2ccccc2-c2cc(-c3ccc(N4CCCS4(=O)=O)cc3)nc3ccc(O)c1c23 586994420 RJOBPEMPSLRBNW-UHFFFAOYSA-N 442.496 4.359 0 1 IIAF Cc1c(Br)ccc2nc([C@H](C)n3ncc(I)c3C)[nH]c12 587180609 IFIOICNAKUFANP-VIFPVBQESA-N 445.102 4.353 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@]2(CC1=O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350133 YZPVNAXHCLUYMS-HYBUGGRVSA-N 441.455 4.187 0 1 IIAF COc1ccc(CCN2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587581949 JVVAUCZZXGRUBT-DEOSSOPVSA-N 445.515 4.440 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cnccc2N(C)C)(C(F)(F)F)N1 587710627 UJLGWIXUUICSKT-QGHHPUGFSA-N 432.259 4.389 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793929 FOVZAQJYGIJSQX-RCDICMHDSA-N 448.332 4.462 0 1 IIAF NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(Cl)cc3)n2)cc1 653829568 XXSKJMYJASNWRP-UHFFFAOYSA-N 449.923 4.383 0 1 IIAF CCOC(=O)C[C@]1(COc2ccc(C)cc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962558986 AYZRFZUHRMSSDJ-CJAUYULYSA-N 427.541 4.116 0 1 IIAF Cc1cc2c(cc1O)[C@@H](c1cnccc1-c1cccc(Br)c1)N[C@H](C(=O)O)C2 963524267 KRRCAFFPTQPSAY-FPOVZHCZSA-N 439.309 4.213 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(O[C@H]4CCCC[C@H]4O)cc3)oc2c1 1772573312 WPGPJUDWURQPFQ-LPTQZCDUSA-N 433.508 4.427 0 1 IIAF COc1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3cc(C(F)(F)F)ccc32)c1 1772600023 FZRGQHOQBMCEHM-UHFFFAOYSA-N 441.427 4.313 0 1 IIAF Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3ccccc3)nc2n1 1857548564 AHAYGSXAFMJQEF-UHFFFAOYSA-N 445.596 4.220 0 1 IIAF COCC(=O)N1CCC(c2ccc3nc(C)[nH]c(=N[C@H](C)c4cccc(C)c4)c3c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c1c(-c2cc(F)cc(F)c2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1 4239190 AWGHDSKTBREAQP-GOSISDBHSA-N 435.434 4.054 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CC(=O)NCCc1ccccn1)C2=O 13681902 HWDPYAKFMSRLKL-BLIUWBBWSA-N 432.564 4.188 0 1 IIAF CN1C(=O)[C@H](NC(=O)Nc2ccc3ncccc3c2)N=C(c2ccccc2)c2ccccc21 13733047 HTXFPYKAMXDISC-DEOSSOPVSA-N 435.487 4.196 0 1 IIAF CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 16052473 QKNUBNZRMFTLIJ-UHFFFAOYSA-N 428.334 4.416 0 1 IIAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(SC)cc2)[C@H]1Oc1ccc(C(=O)O)cc1 27209717 YYQGHRBOVSGENB-NRFANRHFSA-N 442.537 4.370 0 1 IIAF CN1CCO[C@@H](CN2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 29125963 XWIQIUSUCLCONE-HSZRJFAPSA-N 434.559 4.393 0 1 IIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@H](C(C)(C)O)[C@](C)(CCC(=O)O)[C@H]1C2 37538249 RRCGIBQMOUEGNU-MZXZQTHYSA-N 446.540 4.036 0 1 IIAF CC1=C(C(=O)OC2CCCC2)[C@@H](C(=O)c2ccc(-c3ccc(Cl)cc3)o2)NC(=O)N1 40762742 NARVGGLXMJZBJS-IBGZPJMESA-N 428.872 4.224 0 1 IIAF Fc1ccc2nc(-c3ccc(-c4ccc(CNCCN5CCNCC5)cc4)cc3)[nH]c2c1 45189119 CFGJFUIAFRVCOL-UHFFFAOYSA-N 429.543 4.031 0 1 IIAF CNC(=O)Cn1c(=O)n(C2CCN([C@H]3CCCC4(CCCCC4)C3)CC2)c2ccccc21 49054705 BRUFUSCPTGDWCD-NRFANRHFSA-N 438.616 4.079 0 1 IIAF COc1ccc2c(c1)C[C@H](c1nc3c(OCCN(C)C)cc(-c4ccncc4)cc3[nH]1)CO2 49070507 UKDIJCUOOMWYEL-FQEVSTJZSA-N 444.535 4.293 0 1 IIAF COc1ccc([C@@H]2[C@H](C)C(=O)[C@H](C)[C@H](c3ccc(OC)cc3)N2C(=O)Cn2ccnc2)cc1 71329715 BAKWTAHNLSSCMX-HVXQOBHKSA-N 447.535 4.066 0 1 IIAF COc1cc2c(CC(=O)O)cnc(C(=O)c3c(F)cccc3OC(C)C)c2cc1OC 73159152 HETNEXGIRNJLJB-UHFFFAOYSA-N 427.428 4.036 0 1 IIAF CC(C)C(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1 84604792 ZVASRANJKNGBRB-UHFFFAOYSA-N 426.601 4.425 0 1 IIAF CC(C)COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1 84687554 PHSBLNQTZKZQLY-UHFFFAOYSA-N 430.556 4.263 0 1 IIAF CNC(=O)Nc1ncc(-c2cc(-c3c(C)cc(OC)cc3C)nc(-c3cnccn3)n2)s1 84707540 ZEMLGPJIQJHESM-UHFFFAOYSA-N 447.524 4.101 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@H](c3ccc(OC)cc3)C2)cc1 95562428 JIFIIKYNMGUANN-WIOPSUGQSA-N 444.487 4.222 0 1 IIAF COc1ccc(-c2nc3cc4c5c(cccc5c3s2)C(=O)N(CCN(C)C)C4=O)cc1 95588718 ISEBLWYWRQLRCH-UHFFFAOYSA-N 431.517 4.283 0 1 IIAF COC(=O)[C@H](Cc1ccccc1)N1C[C@@](C)(OC)O[C@@H](Cc2ccccc2)[C@H]1/C=C/C1CC1 95784964 MLNJZYPNDISYII-GEFZNTMCSA-N 449.591 4.412 0 1 IIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@@H](CO)N3)cc1 95878227 BMCPIBMZEJJZMY-NQHRYMMQSA-N 432.495 4.491 0 1 IIAF Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1N1CCC(F)CC1 169706513 YGBSAWPBXPZQBM-UHFFFAOYSA-N 433.459 4.256 0 1 IIAF Cc1ccc(F)cc1[C@H]1CCc2cc(Oc3ncc(C(=O)NCCO)s3)ccc2O1 169710728 ASOCGOYSMCISKT-LJQANCHMSA-N 428.485 4.171 0 1 IIAF Cc1c(C(=O)Nc2ccc(Cl)cn2)cc(-c2ccccc2)n1CCCN1CCOCC1 220780216 SUCDNQBWRHFLRZ-UHFFFAOYSA-N 438.959 4.487 0 1 IIAF COc1ccc(F)c(-c2nc(C(=O)N[C@@H](CC(=O)O)c3ccc(C)cc3)ccc2OC)c1 261079578 BMPQCRZCLJIXRC-FQEVSTJZSA-N 438.455 4.159 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(OC[C@H]4CC4(F)F)ncc3C)C2)cc1 261165428 RUYOJCHKNFRHAJ-LDQXTDLNSA-N 445.510 4.279 0 1 IIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@@H]3CCCCO3)cc12 299872076 ZWAFXLPYYDEGCG-RDPSFJRHSA-N 432.455 4.219 0 1 IIAF Cc1ccc(-n2cnnc2SCc2nc3ccc(OCCN(C)C)cc3[nH]2)cc1Cl 586967891 HSUAHMJFJCSSOS-UHFFFAOYSA-N 442.976 4.338 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](O)c3ccccc3Cl)[nH]c2c1 587058712 IODMLGQTSUJVAJ-FQEVSTJZSA-N 443.912 4.107 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(CC(C)C)c4ccc(Br)cc41)[C@@H](C2)C3=O 587416552 CXZRIRQXHRFVMT-KSFYIVLOSA-N 442.309 4.103 0 1 IIAF Cc1cnc(O)n1-c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587575205 DOHJXOKCBQYVJM-PXDATVDWSA-N 428.444 4.469 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]c3ncc(Br)nc23)N1 587687162 XSMZXGXLMIGWQQ-JKYUHCHBSA-N 440.114 4.246 0 1 IIAF CCn1cc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587714787 AYTYNHRKEGSUDD-DGIBIBHMSA-N 444.295 4.115 0 1 IIAF COC(=O)c1ccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587745512 WIIAXNCKPPVBIN-LAJNKCICSA-N 449.320 4.153 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)NCCCc2ccccc2)N1 587751922 BSJKWEWEGDLCAL-QRQCRPRQSA-N 433.365 4.477 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1 587764718 AXGQNDPZGVKQOC-PBUZTDMTSA-N 425.342 4.347 0 1 IIAF COCCOCCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587796414 SSWFZMZESKGSLM-QKKBWIMNSA-N 438.337 4.254 0 1 IIAF COc1cc2c(cc1OC)[C@]1(CCc3ccc(F)cc31)N(C(=O)c1ccccc1N)CC2 963137956 HWFHYCPBIQYUNC-AREMUKBSSA-N 432.495 4.313 0 1 IIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@@H]1C[C@@H](C(C)C)CO1 1772573048 FORDFNXCOFGSRG-AEFFLSMTSA-N 430.549 4.283 0 1 IIAF CCCNC(=O)C1CCN(C(=O)c2cc3ccsc3n2Cc2ccc(OC)cc2)CC1 1772644619 WKBIVLPTEJSNRT-UHFFFAOYSA-N 439.581 4.138 0 1 IIAF COc1ccccc1Cc1cc(C)nn([C@@H](C(=O)Nc2ccc(Cl)cc2)C2CC2)c1=O 1857548069 QKYWWIGVOYDYMO-JOCHJYFZSA-N 437.927 4.394 0 1 IIAF CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)NC4CCCC4)cc3)nc1-2 1857764541 CLMIPMVSCOCVQT-UHFFFAOYSA-N 432.553 4.170 0 1 IIAF COC[C@H]1CCCCN1C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12580429 AJSDZNJKRRYSJR-XMMPIXPASA-N 436.596 4.414 0 3 IIAF COc1cc2c(cc1OC)-c1c(oc3c(CC=C(C)C)c(O)cc(O)c3c1=O)[C@H](OC)O2 13434625 NAKQAEMAXXAORC-XMMPIXPASA-N 440.448 4.435 0 1 IIAF biogenic CCCc1c(COc2ccc(C(=O)CCCCc3nnn[nH]3)cc2)ccc(C(C)=O)c1O 13824169 IWTMPOSMMLDZJH-UHFFFAOYSA-N 436.512 4.235 0 1 IIAF CN(C)CCCNCc1cccc2c1Oc1c(CNCCCN(C)C)cccc1C2(C)C 40466793 FRSZANFGKCEETE-UHFFFAOYSA-N 438.660 4.201 0 1 IIAF Cc1ccc(NC(=S)NC(=O)Nc2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)cc1 71295919 MSTBZJWRMZSFHP-UHFFFAOYSA-N 444.516 4.243 0 1 IIAF CCOC(=O)[C@@H](Sc1nnc(CN2c3ccccc3Sc3ccccc32)o1)C(C)=O 108803880 OTSJCWQPNMQYGH-IBGZPJMESA-N 441.534 4.485 0 1 IIAF CNc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3C)nn2)c1 224917388 JDGIBDCXYKDOFT-UHFFFAOYSA-N 431.500 4.217 0 1 IIAF Brc1cccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586969090 GJXYRVPLGJSULH-UHFFFAOYSA-N 431.271 4.396 0 1 IIAF COc1cc2c(cc1OC)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)[C@@H](N=O)C2 587335651 KVRGTSWTWNTTEO-LSQMVHIFSA-N 449.434 4.494 0 1 IIAF CCOCCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1Br 587414757 XDQLMUOKHPFMBY-VFNWGFHPSA-N 433.298 4.362 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC)CC2=O 587474236 FRCVLBDPJYFMNG-YKSBVNFPSA-N 447.528 4.011 0 1 IIAF COC(=O)c1cccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587745224 VYWRMFMIAXZAFY-LAJNKCICSA-N 449.320 4.153 0 1 IIAF O=C(C[C@]1(c2ccccc2)NCCc2nc3ccccn3c21)Nc1ccccc1OC(F)F 962984907 OOMLJDCRUIDZBH-RUZDIDTESA-N 448.473 4.354 0 1 IIAF COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2N2CCC(CN)CC2)c1 1857534279 QTSWVSMSXVPNMM-LJQANCHMSA-N 444.579 4.423 0 1 IIAF CN1CCN(CCCN=c2[nH]c(/C=C/c3ccc(F)cc3)nc3cc(Cl)ccc23)CC1 1857546623 BTHUBGNXAANILN-BJMVGYQFSA-N 439.966 4.064 0 1 IIAF Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)s1 1857554918 TYZQOJAKKLYVJO-GOEBONIOSA-N 435.380 4.331 0 1 IIAF Fc1cc(F)c(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c(F)c1 1857774149 HUYPSMCWEAVAHQ-UHFFFAOYSA-N 438.335 4.409 0 1 IIAF CCC=CCC=CCC=CC=CC=C[C@H](SC[C@@H](N)C(=O)O)[C@H](O)CCCC(=O)O 2356512814 FTIGTMSREJDHKN-NJYVYQBISA-N 437.602 4.087 0 1 IIAF CC[C@@H](C)N(C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c1 8828497 WHPFGYKPRHEFSL-LJQANCHMSA-N 448.604 4.037 0 3 IIAF COCc1[nH]nc2c1[C@@H](c1ccc(Br)cc1)N(c1ccc(OC)cc1)C2=O 199731458 JIDSXZIGUUEJRX-LJQANCHMSA-N 428.286 4.077 0 3 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@@H](SCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 13907404 MVJLKROLFXCBIB-AMPFMQODSA-N 426.619 4.073 0 1 IIAF CN(C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 34804193 QJBRFCROHHUSOP-GOSISDBHSA-N 447.423 4.233 0 1 IIAF CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21 64447513 JJOOPJBXZHKRLQ-UHFFFAOYSA-N 448.592 4.088 0 1 IIAF CC[C@@H](C)Oc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 64549181 AMUZNDJKBBUHKO-OAHLLOKOSA-N 431.500 4.126 0 1 IIAF Cc1cc(CN2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O 66251370 AXPYHUHWSHJTCI-SFHVURJKSA-N 437.323 4.368 0 1 IIAF CCCc1c(CC)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1 84634042 YHBNPNAGQBLYFP-UHFFFAOYSA-N 442.531 4.068 0 1 IIAF O=C(O)c1ccccc1-n1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)nn1 103258541 BQCZQWWBYRQRQZ-UHFFFAOYSA-N 427.395 4.489 0 1 IIAF CC(C)(C)C#Cc1cc(N2C(=O)[C@](C)(CCO)OC[C@H]2C2CCCCC2)c(C(=O)O)s1 113819771 GRANQUJEFFAEKL-CYFREDJKSA-N 447.597 4.297 0 1 IIAF O=C(c1ccc(-c2cccc([C@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1)[PH](O)(O)O 169730446 UFGNNGASNTXMIR-IBGZPJMESA-N 439.231 4.354 0 1 IIAF Cc1ccc2c(ccc3nc(CCNS(=O)(=O)c4c(Cl)cccc4Cl)[nH]c32)n1 586942923 TXDRIZLKIZTXLT-UHFFFAOYSA-N 435.336 4.247 0 1 IIAF CCCS(=O)(=O)N1CCC(c2nc3cc(OC(C)C)c(Br)cc3[nH]2)CC1 586952732 MRXDHESQHMOAER-UHFFFAOYSA-N 444.395 4.032 0 1 IIAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 586961182 GCXQEGAAWBXTSL-YFKPBYRVSA-N 434.241 4.275 0 1 IIAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Cl)cnc3[nH]2)C[C@@H](C)O1 586969035 RZHFTQPLHAFKDR-CHWSQXEVSA-N 440.960 4.460 0 1 IIAF CC1=C(c2ccc3nc(-c4cccc(OCc5csc(C)n5)c4)[nH]c3c2)NNC(=O)C1 587020302 MMPAQHCQGQQNSP-UHFFFAOYSA-N 431.521 4.329 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2c1 587120169 ASGVZARKDZOESY-UHFFFAOYSA-N 437.447 4.156 0 1 IIAF FC(F)(F)C(F)(F)c1cc2nc(-c3cncc(I)c3)[nH]c2cn1 587184708 MGMCVMROIPOQOK-UHFFFAOYSA-N 440.113 4.279 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](C)N1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O 587437904 LYGBJKHOWDEYCF-PYUVCXHJSA-N 439.467 4.023 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587746201 YVUFCGPXVXDUKP-VOJFVSQTSA-N 436.325 4.376 0 1 IIAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587768632 LLHJLSQFNVTMKQ-LAJNKCICSA-N 431.305 4.174 0 1 IIAF COc1c(Cc2cccc3ccccc23)cc(O)n1-c1c[nH]cc(Br)c1=O 587940058 IJUCJYHZTCSPBV-UHFFFAOYSA-N 425.282 4.386 0 1 IIAF CCN(CCS(=O)(=O)c1ccc(C(F)(F)F)cn1)C(=O)c1ccc2ccccc2c1 653799984 TXMFNEGHPQCYKV-UHFFFAOYSA-N 436.455 4.190 0 1 IIAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccccc1)c1ccc(OCC(=O)O)cc1 963030890 FYYBJGRTSOFBIS-MHZLTWQESA-N 440.499 4.144 0 1 IIAF CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nc(O)sc5c4)c23)C1 1772636196 YUCVTYKFQQIZMJ-JTQLQIEISA-N 426.523 4.418 0 1 IIAF COc1ccc(-c2nc(O)nc3nc(Nc4ccc([S@](=N)(=O)O)cc4)sc23)cc1 1772640466 CGXHJEWAYZLTMO-UHFFFAOYSA-N 429.483 4.090 0 1 IIAF COc1cc(Nc2nc(Nc3ccc(C(C)=O)cc3)nnc2Cl)cc(OC)c1OC 1911578083 ZXNZZGMIELKGFA-UHFFFAOYSA-N 429.864 4.241 0 1 IIAF CC(C)CC[C@@H](O)[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 2356378453 KPXZHYLGRFOLAD-YJMTXZGBSA-N 434.661 4.301 0 1 IIAF C[C@@H]1CN[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@H](O)C1 2356595309 BEGKBLQBGOVHNM-HJNURJCGSA-N 431.661 4.338 0 1 IIAF Cn1c(SCC(=O)Nc2c(F)cccc2F)nnc1-c1cccc(Br)c1 2523962 UBHXMUTXFFYLLM-UHFFFAOYSA-N 439.285 4.254 0 1 IIAF CC(C)(O)[C@@H]1Cc2c(c(C(=O)c3ccccc3)c(O)c3c(-c4ccccc4)cc(=O)oc23)O1 13376315 FEMNTWKYGRVHIB-IBGZPJMESA-N 442.467 4.471 0 1 IIAF biogenic O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccccc2)C1=S 13492847 OVGJUGVYKJRAOU-UHFFFAOYSA-N 434.304 4.307 0 1 IIAF COc1ccc(-c2ncn3c2CN(C(=O)N2C[C@H](C)N(C)[C@@H](C)C2)c2ccccc2-3)cc1 13758974 XYXDCNIRJCYDDL-ROUUACIJSA-N 431.540 4.012 0 1 IIAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC(C)C)[C@@H]1C1=CCN(C(=O)OC(C)(C)C)C=C1 27717090 LVGAIMFISXBJEJ-WENBPLFZSA-N 432.517 4.410 0 1 IIAF CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 28001315 YEFODJIFJVHEIS-XJDXJNMNSA-N 435.484 4.090 0 1 IIAF O=Cc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 29047492 OYLMWOTWWNLJDR-XMMPIXPASA-N 435.430 4.003 0 1 IIAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCCC3)c(-c3ccccc3)n2)cc1OC 82133076 WMWHSBZWKQUIBG-UHFFFAOYSA-N 446.551 4.076 0 1 IIAF O=C(C1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1 95873183 VCQGSBPJXFZGLC-TWJOJJKGSA-N 436.571 4.434 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 138230349 DGPZKDQQKGWWSJ-KFGZADJESA-N 432.557 4.354 0 1 IIAF Cc1cccc2oc(=O)c3c(c12)O[C@@]1(C(=O)[C@H](O)C(C)C)O[C@H]3[C@@H]2[C@@H](C)CC[C@@H]2[C@H]1C 238775155 JOCNZPOABJFLMH-HRBZYUINSA-N 426.509 4.146 0 1 IIAF COc1cc2oc(-c3cccc(OC(=O)N4CCCCC4)c3)cc(=O)c2c(O)c1OC 299867245 PZUISOYGRJIBNW-UHFFFAOYSA-N 425.437 4.168 0 1 IIAF Cc1ccc([C@H](C)[C@@H](O)c2nc3c(I)cnc(Cl)c3[nH]2)cc1 586885694 DBYDMPHSTUSRHD-LKFCYVNXSA-N 427.673 4.361 0 1 IIAF O=C1c2ccccc2-c2cc(-c3c[nH]c(C(=O)N4CCC[C@@H](CO)C4)c3)nc3cccc1c23 587107262 QHTSSYIANCYVCY-MRXNPFEDSA-N 437.499 4.286 0 1 IIAF COc1cc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2cc1OC 587113357 IBJDZWBHVNLCET-UHFFFAOYSA-N 425.432 4.471 0 1 IIAF CC(=O)NCCc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587339145 RKCYPTNCPWEHAM-AOYPEHQESA-N 433.479 4.484 0 1 IIAF C[C@]1(CS(=O)(=O)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587360329 MSZJYEMMTFTXEH-FYYLOGMGSA-N 426.465 4.123 0 1 IIAF CCOC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587518537 KUPMCQHEZCVAKJ-DFBJGRDBSA-N 443.540 4.232 0 1 IIAF CC(=O)N1CC[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(F)cc2C1 587570675 OYSBYHJUUUIHGK-WIOPSUGQSA-N 433.435 4.141 0 1 IIAF O=C(c1ccc(Br)o1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654735 YQKSBZYTJSBCLU-UHFFFAOYSA-N 431.192 4.386 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/N(C)C)(c2ccc3c(c2)OCO3)N1 587738745 CMKHMSXJLCIUNM-IWUPZWEESA-N 433.321 4.170 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CCC(=O)[C@H](C)NC(=O)OC(C)(C)C)N1 587750447 UHYOYQNASFPDMP-PRXAMGSTSA-N 443.357 4.426 0 1 IIAF Cc1cc(N2CCN(C)CC2)nc(NCCCCNc2ccnc3cc(Cl)ccc23)n1 653866583 ASXDKTGYPXUCKH-UHFFFAOYSA-N 439.995 4.043 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]31)N(C)[C@@H](C)C2 962629803 IIOYJDBSUCIMAE-VDLCSRDCSA-N 430.589 4.443 0 1 IIAF Cc1cc(C)c(NC(=O)C[C@@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)c1 962971277 HOEWXHKIPJQNHB-OPAMFIHVSA-N 436.886 4.386 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccccc2)(c2ccc3nc[nH]c3c2)N1 962979500 SOTILYLGGYXHMP-AUSIDOKSSA-N 439.849 4.385 0 1 IIAF COc1ccc2ccc(OCC(=O)NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2c1 1857540296 QHQTYNINONLNOK-UHFFFAOYSA-N 440.304 4.039 0 1 IIAF CC/C=C/C(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857744771 VWATYVNLAADARZ-BYVAAYKLSA-N 430.508 4.396 0 1 IIAF O=C(NC1CCCC1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)c1csnn1 12638086 RDAWAZRTICDQPB-OAQYLSRUSA-N 438.528 4.120 0 3 IIAF CN(C)c1ccc(CC(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccccc3)no2)cc1 61929427 NBDYTWKHQOLIIN-JOCHJYFZSA-N 432.524 4.289 0 3 IIAF c1cc(OCc2cccc(OCc3nnn[nH]3)c2)cc(OCc2ccc3ccccc3n2)c1 3790877 LRHBOIAAXCZFCR-UHFFFAOYSA-N 439.475 4.485 0 1 IIAF Cc1ccc(-n2ncc(C(=O)NC(C)C)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 7001427 ARAWLHJJBCQQKD-UHFFFAOYSA-N 426.561 4.433 0 1 IIAF C[C@@H](CNC(=O)c1cn(C2CCCCC2)cc(C(=O)NC(C)(C)C)c1=O)c1ccccc1 14955984 XZOLITCEAIQADT-SFHVURJKSA-N 437.584 4.415 0 1 IIAF Cc1nn(C(=O)c2ccccc2O)c2c1[C@@H](c1ccc3ccccc3c1O)SC(N)=N2 17222196 HUMLAPTUTYGIRN-HXUWFJFHSA-N 430.489 4.227 0 1 IIAF Cc1ccccc1[C@@]1(O)CCCC[C@@H]1N1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1 38147534 YOPNTSIGLQHKEH-DPZBCOQUSA-N 436.571 4.260 0 1 IIAF N[C@H](CNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1 40894970 KBDZNPZEVVOHHM-MRXNPFEDSA-N 441.354 4.484 0 1 IIAF C[C@@H]1CN(c2ccc(C(=O)NCC3CC3)cc2NC(=O)OCc2ccccc2)C[C@@H](C)O1 45167991 HNUYHIFUZABYAN-QZTJIDSGSA-N 437.540 4.189 0 1 IIAF Cc1ccc(NC(=O)c2nc(N3CCN(c4ccncc4)CC3)ccc2Cl)cc1F 45194841 ANIAOFSVGZRHHQ-UHFFFAOYSA-N 425.895 4.156 0 1 IIAF C[C@H](C(=O)NCc1ccc(-c2ccccc2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 73240458 BBXCMDOREOIVNU-INIZCTEOSA-N 426.513 4.284 0 1 IIAF CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 82148923 IOVPOJAPYJNYDI-UHFFFAOYSA-N 441.575 4.386 0 1 IIAF CC(=O)N1CCN(c2ncc(-c3nc4ccccc4s3)c(-c3ccc(F)cc3)n2)CC1 82164489 OWJUKFUUDLZSGF-UHFFFAOYSA-N 433.512 4.228 0 1 IIAF O=c1c(NCC2CCCCC2)c2n(c(=O)n1Cc1ccccc1)[C@H](c1ccccc1)CN2 82224360 POMUSPODHBVLGR-QFIPXVFZSA-N 430.552 4.065 0 1 IIAF Cc1cc(N(C)C(=O)c2ccc(-c3cccc(F)c3)nc2)ccc1CN1CCN[C@@H](C)C1 95598463 JESBSMVIVFXZDB-IBGZPJMESA-N 432.543 4.266 0 1 IIAF COc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3CCCCN(Cc4ccncc4)C[C@@H]23)cc1 95875748 NVEIVOREEUZLET-NSVAZKTRSA-N 443.591 4.182 0 1 IIAF CN1CCc2cc(OCCCN3CCN(c4cccc5sccc45)CC3)ccc2C1=O 115093227 XFIBBCPMZFVKIB-UHFFFAOYSA-N 435.593 4.121 0 1 IIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c([C@H]2CCOC2)nc1C 142713321 XZMVROFHWKAFTD-NRFANRHFSA-N 426.520 4.309 0 1 IIAF C[C@@H]1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN(Cc2ccccc2F)C1 147815649 LPAUNNGLUIYSCE-UTKZUKDTSA-N 443.526 4.404 0 1 IIAF C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219960720 PLOMOPYTWRTKLB-YWCCWUOUSA-N 446.625 4.157 0 1 IIAF in-vitro CC(=O)N[C@@H](CSCc1ccccc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586974010 STXXZKNCGYJNQW-NSHDSACASA-N 429.855 4.087 0 1 IIAF CS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587025891 IUNYASOHVSWBDD-YSSFQJQWSA-N 443.594 4.103 0 1 IIAF Cc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587062028 QYDSONANCWYHTO-UHFFFAOYSA-N 430.899 4.392 0 1 IIAF FC(F)(F)c1cc(CCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc(C(F)(F)F)c1 587110685 HFMLPXHBNRGGEM-UHFFFAOYSA-N 426.324 4.361 0 1 IIAF O=S(=O)(N[C@H](c1ccccc1)c1nc2ccc3ncccc3c2[nH]1)c1ccc(F)cc1 587170435 BXOFSOLIMSHQJZ-OAQYLSRUSA-N 432.480 4.318 0 1 IIAF COC(=O)c1cc2[nH]c(/C=C\c3cccc(I)c3)nc2cc1OC 587183980 MVDBXBUGTIRZDO-SREVYHEPSA-N 434.233 4.133 0 1 IIAF Cc1nn(CCC(=O)O)c(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343543 UHFMQBOUEFOHNK-ISKFKSNPSA-N 438.455 4.094 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)s1)O2 587413135 MMVWIEOTKBHDPO-GOSISDBHSA-N 443.569 4.402 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419376 LGWBKKVIIRSVRO-QRQCRPRQSA-N 449.286 4.167 0 1 IIAF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)c(C(=O)C(F)(F)Br)c2c1 587649194 LGWSRTLOIHCGJU-UHFFFAOYSA-N 428.254 4.409 0 1 IIAF Cc1ccc([C@]2(CCn3cncn3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587761798 WHUAODASPAEYDM-BTYIYWSLSA-N 429.337 4.356 0 1 IIAF CCOC(=O)[C@@H](CC)[C@]1(c2cccc(Cl)c2)NCCc2ccc(C(=O)N(C)C)cc21 962926398 OHLUBUZCZKXNAY-YKSBVNFPSA-N 428.960 4.020 0 1 IIAF COc1cccc2cc3c(nc12)[C@@]1(C=C(c2ccccc2O)Oc2cc(O)ccc21)NCC3 963063092 ZFFQODTUBRJRJQ-MHZLTWQESA-N 438.483 4.477 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(c1nccn1C)C1CC1 963841224 JYFXDRWZLDRJGJ-HOYKHHGWSA-N 425.529 4.019 0 1 IIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(OC)c3)cc2NC(=N)C1 1772649824 AZWZVJLMRCPIFI-UHFFFAOYSA-N 435.528 4.167 0 1 IIAF O=C(CCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 1857774674 BPGYRASDFSWJJG-UHFFFAOYSA-N 447.510 4.255 0 1 IIAF C[C@]1(C(O)O)CCC[C@]2(C)[C@@H]1[C@@H](OC(=O)c1ccccc1)C[C@H]1C[C@@H]3C[C@]12CC[C@]3(C)O 2356782292 DNNPAHHOMCPOLY-XRVMNWDISA-N 442.596 4.297 0 1 IIAF COc1cc([C@@H]2Oc3c(c(OC)c(OC)c4c3oc3ccccc34)O[C@@H]2CO)ccc1O 2356857082 SGJYPKKJGHMZAM-MJGOQNOKSA-N 438.432 4.191 0 1 IIAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1)C1CCCCC1 3840426 IYKROJAYIRPQSI-PXNSSMCTSA-N 437.565 4.037 0 1 IIAF biogenic CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)c2ccco2)C1 4546742 ZXTYBGGYBUTUMG-LEWJYISDSA-N 426.557 4.293 0 1 IIAF O=C(Nc1cc(F)ccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1 13587613 JIUFMEWGZOGTDZ-UHFFFAOYSA-N 430.775 4.315 0 1 IIAF CC[C@H](COC)Oc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794885 OOVBKLLLXXTCAQ-CQSZACIVSA-N 434.338 4.209 0 1 IIAF CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 13813367 MESCZZRDZFQCFT-OAQYLSRUSA-N 439.357 4.152 0 1 IIAF CCOc1ccccc1N(C)C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1 27554148 KZFHIHWZSCWXBD-LJQANCHMSA-N 445.003 4.407 0 1 IIAF CCn1nc(C)c2c1CCN([C@H](C(=O)NC)c1ccccc1)[C@H]2CCc1ccc(OC)cc1 49033935 DOFLREFDMJXDCA-OZXSUGGESA-N 446.595 4.239 0 1 IIAF COc1ccc(-c2cnc(-c3cnc(NCCNC(C)=O)nc3-c3ccco3)s2)cc1 82166274 XPDYSLLCNVRKAB-UHFFFAOYSA-N 435.509 4.084 0 1 IIAF CCOc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NC[C@@H]3CCCO3)n2)cc1 82195821 ZIAAKSRXKKSOCS-ROUUACIJSA-N 435.615 4.038 0 1 IIAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82222758 KZSWXUCJWPDCPK-KRWDZBQOSA-N 445.523 4.142 0 1 IIAF C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CN3)[C@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 95912239 FBBNBCYJERUAGT-HOJQIBCSSA-N 431.661 4.338 0 1 IIAF biogenic,in-vitro CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCCC4)c3F)C2)cc1 169709337 WSQYKYOLVZMODX-LAUBAEHRSA-N 426.536 4.066 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3Cl)C2)cc1 169709862 JTQBDLDHHHTAKS-MGPUTAFESA-N 429.948 4.379 0 1 IIAF CCOCCn1cc(-c2ccc(N3CCC(c4noc5ccc(F)cc45)CC3)nn2)cn1 225073232 FWGJWARIAZXNSS-UHFFFAOYSA-N 436.491 4.041 0 1 IIAF CN(C)CCOc1ccc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c2c1 587016376 ANWVFQGGYNETTA-UHFFFAOYSA-N 430.537 4.919 0 1 IIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(SC(F)(F)F)cc3[nH]2)s1 587024414 ZGYHNTYHNMPBHP-UHFFFAOYSA-N 431.465 4.964 0 1 IIAF CN(C)CCOc1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1 587182399 JSKIPVOEAYRMSG-UHFFFAOYSA-N 441.700 4.428 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C(C)(C)C 587203668 GSCJFBJRHIRHOV-OAHLLOKOSA-N 440.548 4.104 0 1 IIAF COc1cc2c3c(c1)O[C@](CCCCC1OCCO1)(Cc1ccc(F)cc1)[C@@H](C2)C3=O 587427169 HEOUGCZADQJRRM-NBGIEHNGSA-N 426.484 4.497 0 1 IIAF CC[C@@]1(c2ccn(S(=O)(=O)c3ccc(C)cc3)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587447555 BZDVIOYVRCCTNF-YKSBVNFPSA-N 437.517 4.095 0 1 IIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587513697 KZXIKQABDGPGHC-WNCULLNHSA-N 433.548 4.355 0 1 IIAF COc1ccc(-c2cnnc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)cc1 587656696 KYMKUGQGRMNMBB-UHFFFAOYSA-N 443.413 4.192 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C 587869357 GXWINMXNPGOKGT-CQSZACIVSA-N 440.422 4.012 0 1 IIAF C[C@@H]1C[C@@H](C)CN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2ccccc2)C1 653720246 GSCHOFUBWXSAGK-IECBHUPTSA-N 443.547 4.449 0 1 IIAF C[C@@H]1CN(Cc2ccccc2)CC[C@@]12c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962639881 MOYOITAQNRKVOR-PGMDNKBISA-N 429.564 4.071 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3ccc(-n4cccn4)c(Cl)c3)N12 962669761 QICTZKLNKOXFQZ-QPPBQGQZSA-N 432.911 4.262 0 1 IIAF Cc1c(C(=O)O)oc2c1[C@]1(CC(C)(C)C2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962983800 ZUDWKSFIXPQONZ-QKVFXAPYSA-N 439.842 4.033 0 1 IIAF COc1cccc2cc3c(nc12)[C@](c1ccc(Br)cc1)(c1ncco1)NCC3 963044810 DAMJPSQCTMIDBA-JOCHJYFZSA-N 436.309 4.432 0 1 IIAF C[C@@H]1CCCC[C@@H]1N1CCC2(CC1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963141953 JZUNYYISJYTPTO-NJAFHUGGSA-N 449.617 4.259 0 1 IIAF COc1ccc2c(c1)[C@]1(C=CN2C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186354 SSNSUXKCSLSFNC-YWZLYKJASA-N 438.833 4.173 0 1 IIAF COC(=O)c1ccc([C@@H](O)CCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 1857746701 IGJJLSSVCKRMFC-SANMLTNESA-N 444.575 4.304 0 1 IIAF Cc1ccc(CNC(=O)c2cccc([C@@H](C)Oc3ccnc(NN4CCOCC4)c3)c2)cc1 1857747746 WSVHAALEDZEQMN-HXUWFJFHSA-N 446.551 4.119 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)c4cccnc4)C=C3C)[nH]c2n1 2356314016 XLFBTLCRYITLGV-SLFFLAALSA-N 433.556 4.189 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(=O)[C@](C)(OC(C)=O)[C@H]5[C@@]4(C)CC[C@@H]32)C1 2356640449 CCMIOPBUEZFEFX-HNKHUROWSA-N 444.568 4.354 0 1 IIAF Cc1ccc(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)cc1 2908613 BCOPCMOVXFLZRN-UHFFFAOYSA-N 446.557 4.115 0 1 IIAF COC(=O)c1ccc2c(OC[C@@H]3CCCN(C)C3)c(-c3cc(C)cc(C)c3)c(=O)[nH]c2c1 26577870 BPVNZDNJFLYYPY-GOSISDBHSA-N 434.536 4.319 0 1 IIAF CC(C)CN(CCCN1CCN(CCCNc2nc3ccccc3o2)CC1)CC(C)C 27210537 CZLDVWVTVQYRRO-UHFFFAOYSA-N 429.653 4.252 0 1 IIAF N=C(N)NCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12 28826224 ZFJDYFSKQKNZJC-UHFFFAOYSA-N 427.552 4.156 0 1 IIAF CCOC(=O)N1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 29563364 NLODDZOGJXTAIY-UHFFFAOYSA-N 428.577 4.298 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)N1CCCCC1 31905403 MYOJCOVWLGCKIS-JOCHJYFZSA-N 439.556 4.109 0 1 IIAF CC[C@H](C)NC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O 35807323 GZZRSOQGESJHHY-VFCRVFHLSA-N 430.508 4.151 0 1 IIAF biogenic COc1cc2c(C(=O)O)cnc(C(=O)c3c(F)ccc(OC(C)C)c3F)c2cc1OC 72318099 DFXZMNWKMLDTPG-UHFFFAOYSA-N 431.391 4.247 0 1 IIAF O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1nccc2ccccc12)C1CC1 73163034 WCHSAUILSYDXQD-RLWLMLJZSA-N 449.501 4.039 0 1 IIAF CCCC[C@H](CC)CNc1nc(N2CCN(CC)CC2)nc2cc(OC)c(OC)cc12 82128665 ZTYUGKAFUSCCOR-SFHVURJKSA-N 429.609 4.417 0 1 IIAF CNc1nc(NCc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc2n1 84586669 XLABZGZCUOFUGS-UHFFFAOYSA-N 433.537 4.393 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1 95875665 CTIVKHMDIGUBMH-OYUWMTPXSA-N 441.575 4.122 0 1 IIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccccc2)cc1F 103222388 YPNRWANHWDITLN-HXUWFJFHSA-N 426.517 4.207 0 1 IIAF O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1 114604722 LXIPLEVTOYXFCM-UHFFFAOYSA-N 445.426 4.353 0 1 IIAF Cn1cc(-c2cc(C(=O)NC[C@@H]3CCCO3)ccc2Oc2ccccc2)c2cc[nH]c2c1=O 146686015 LSTNAANGGFHGSH-IBGZPJMESA-N 443.503 4.235 0 1 IIAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696251 OHDWAYWKEYWGBW-VXKWHMMOSA-N 432.476 4.157 0 1 IIAF CSc1ncc2c(n1)CCN(c1cncc(C(=O)Nc3cccc(C(F)(F)F)c3)c1)C2 215910742 GFRPXRXNTNSKKF-UHFFFAOYSA-N 445.470 4.427 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H](N(C(=O)c2ccc(-c3cnco3)cc2)C2CC2)[C@H](F)C1 223651752 AFHFFFFBCSAHRO-RTBURBONSA-N 429.492 4.294 0 1 IIAF COC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C/C=C\I 253634048 NHXMCNVSIJECMD-UEUGFGMWSA-N 445.728 4.398 0 1 IIAF COc1cc(/C=C\c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)ccc1Br 586976760 HFZGYORGYDLABM-YWEYNIOJSA-N 439.313 4.260 0 1 IIAF CCS(=O)(=O)c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587002697 YNRVHFNBNIYLTN-UTCJRWHESA-N 449.326 4.061 0 1 IIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(OCc4ccccc4)cc3[nH]2)s1 587024101 NYYXOXBUHPMCND-UHFFFAOYSA-N 437.525 4.931 0 1 IIAF Cc1oc(-c2ccsc2)nc1Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587026772 HWHFVJHHUMNOTI-UHFFFAOYSA-N 427.429 4.472 0 1 IIAF COC(=O)C[C@@]1(c2ccccc2OC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350310 KDLPCIGKSRJVDC-NOZRDPDXSA-N 436.435 4.357 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)([C@@H](C)Oc1ccc4c5c(c(=O)oc4c1)CCC5)[C@@H](C2)C3=O 587450037 CPFZVYIWCFNOBO-LYVVHSICSA-N 432.472 4.264 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557326 MSUKSOKPABMUJA-XXBNENTESA-N 426.371 4.091 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587581085 GAHAKVWOCGUNRC-IATMXGELSA-N 427.456 4.241 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3cccc(O)c3)c(=O)c3ccccc23)cc1OCC 587672293 TUFGGHOEGDVOBX-UHFFFAOYSA-N 430.460 4.255 0 1 IIAF Cc1c(C(=O)C[C@@]2(C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587706234 PMDXYPSLBUCFDO-HUTHGQBESA-N 448.258 4.195 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(/C=C/C(=O)O)=COc1ccc(F)cc12 587734036 QCEWJTFMKLVOKP-LPQGXPEQSA-N 448.263 4.422 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CCC(=O)[C@H](C)NC(=O)OC(C)(C)C)N1 587750445 UHYOYQNASFPDMP-NVGCLXPQSA-N 443.357 4.426 0 1 IIAF CCC[C@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc(OC)c(OC)c2)C(=O)OC)cc1 1772654603 YWBGMIXBOJPUBX-BXKMTCNYSA-N 443.540 4.092 0 1 IIAF CC=C(C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)[C@@H](C)CC 2356285124 OQNKRWQPITVLBZ-SKOKVVANSA-N 428.481 4.472 0 1 IIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@H](C)[C@]23Cc2c(O)cc(C=O)c(C=O)c2O3)C1(C)C 2356841297 NGTQGIQBGFCNOR-CKJBOTLFSA-N 428.525 4.495 0 1 IIAF CCCCCN1C(=O)c2cc(OC)ccc2[C@@]2(C(=O)OCC)Cc3cc(OC)ccc3[C@@H]12 95570716 OHRAIXGBWGQJQZ-BVAGGSTKSA-N 437.536 4.448 0 3 IIAF Cc1c(C(=O)Nc2ccccn2)sc2ncnc(N3CCN(c4ccccc4F)CC3)c12 2931185 MBBAETNERHMIOO-UHFFFAOYSA-N 448.527 4.113 0 1 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](SC[C@H](C)O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 27989990 GJDCLEKEHAGYTF-OXAOMVRDSA-N 440.646 4.461 0 1 IIAF COc1cccc(CN(C)c2nc(-c3cccnc3Oc3cc(OC)cc(OC)c3)n[nH]2)c1 28530133 PGCRMYAMSANHAO-UHFFFAOYSA-N 447.495 4.321 0 1 IIAF CCCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1[C@H](C(=O)OC)c1ccc(O)cc1 40828314 OGDYFIRSVNXBOB-OZXSUGGESA-N 431.488 4.390 0 1 IIAF CC[C@H](CO)Nc1nc(NCc2cccc(-c3cccnc3)c2)c2ncn(C(C)C)c2n1 40845912 ZWUPUXULZQIENS-HXUWFJFHSA-N 431.544 4.264 0 1 IIAF O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNCc3ccccc3)cc2)c1 45190819 GJZULMAFLPFBBB-UHFFFAOYSA-N 449.620 4.018 0 1 IIAF Cc1cc(C)c(C2=NO[C@@H](Cn3cnc4c(NC(=O)c5ccccc5)ncnc43)C2)c(C)c1 49020476 HHBYHCQDHLOOMW-LJQANCHMSA-N 440.507 4.197 0 1 IIAF C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(Cl)cc2C1)C(F)(F)F 66260122 NKRSPRREAOOIMI-NSHDSACASA-N 447.862 4.229 0 1 IIAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(F)cc3)[C@H](c3ccncc3)[C@@H]1C2 72176938 XRHIPCLSSPRMOI-AUSIDOKSSA-N 432.455 4.403 0 1 IIAF COCCNC(=O)c1ccc(-c2c3nccc(-c4ccc(F)cc4F)c3cc[n+]2[O-])c(C)c1 73168893 CRUZLUOLGKOBSF-UHFFFAOYSA-N 449.457 4.165 0 1 IIAF CCCCOCCCNC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085225 PFAXUJPSBNPCEJ-HSZRJFAPSA-N 449.551 4.422 0 1 IIAF COc1cccc(CNc2nc(NCCCOC(C)C)c3cc(OC)c(OC)cc3n2)c1 82129280 SVLAYNRGJYVFPO-UHFFFAOYSA-N 440.544 4.495 0 1 IIAF Cc1cc(C)c(-c2nc(CO)[nH]c2C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1 219001057 XJDZQWVQTNOLGP-UHFFFAOYSA-N 428.536 4.386 0 1 IIAF COc1ccc(OC)c([C@H]2N[C@@H](c3cc(OC)ccc3OC)[C@H]3C[C@H](C)C[C@H]2C3=O)c1 254153422 ZUGNOPUJWKBNCS-BXPWAHPXSA-N 425.525 4.338 0 1 IIAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1 261163906 RKILQDBEPHSTGP-IYARVYRRSA-N 442.571 4.279 0 1 IIAF COc1ccc2c(c1)/C(=C\c1cc(Br)c(O)c(Br)c1)C(=O)N2 299822089 OPXMZBNECOFPFD-NYYWCZLTSA-N 425.076 4.419 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 299885226 VCFMMUBJKICBLR-QKNQBKEWSA-N 426.925 4.343 0 1 IIAF CCS(=O)(=O)c1ccc2nc(CSc3nncn3-c3ccc(C)c(Cl)c3)[nH]c2c1 586968100 MQGGVAGMQMIDGW-UHFFFAOYSA-N 447.973 4.191 0 1 IIAF O=C1COc2cc(Br)ccc2N1CCc1nc2cccc(C(F)(F)F)c2[nH]1 586999912 KHSOVDBPCJJGAA-UHFFFAOYSA-N 440.219 4.312 0 1 IIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cccc(C(=O)O)c3[nH]2)CC1 587090974 DTRHBRSJWXRMEZ-UHFFFAOYSA-N 443.422 4.066 0 1 IIAF CCOC(=O)N1[C@H]2CC[C@H]1CC1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333219 BOXGNXMDTNRRSB-XGHQBKJUSA-N 425.456 4.412 0 1 IIAF CCOC(=O)c1csc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587373850 JKGUAGGXRQZNPE-PGRDOPGGSA-N 427.453 4.439 0 1 IIAF O=C(O)COc1ccc(Cl)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547643 MUPIGAYWNNTELU-DENIHFKCSA-N 426.808 4.212 0 1 IIAF CCOC(=O)c1c(-c2ccc(I)cc2)[nH]c2c(C(=O)O)cccc12 587638183 NSIAHNAZDNWRBI-UHFFFAOYSA-N 435.217 4.314 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](/C(I)=C/N(C)C)N1 587738380 NVPXSSJXXWFNPJ-FQLBJLCGSA-N 439.110 4.002 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(NC(=O)CCC(=O)O)c2)N1 587742313 KNZMXGKCWPKSOE-QKVFXAPYSA-N 449.320 4.189 0 1 IIAF COc1nc(N2CCCC2)ccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587765219 IUKOHXUBYPQWOX-ASSNKEHSSA-N 434.353 4.390 0 1 IIAF COC(=O)c1cc(C=O)n2c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cccc12 587765640 CRKKXFQMMZMMSW-BIBXISHDSA-N 445.288 4.064 0 1 IIAF COCCOc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587792932 MAHSFFVISGPTSL-LRTDBIEQSA-N 438.337 4.420 0 1 IIAF Clc1ccc(N2CCN(CCCCNc3noc(-c4ccccn4)n3)CC2)c(Cl)c1 653808150 YCKUSIQIRZGNGO-UHFFFAOYSA-N 447.370 4.453 0 1 IIAF COc1ccc2c(c1)[C@]1(c3ccccc3C(=O)c3ccc(CC(=O)O)cc31)N(C(C)C)CC2 962093850 UEICRKOALLCHJG-NDEPHWFRSA-N 441.527 4.425 0 1 IIAF COc1cc([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc(C(F)(F)F)c1 962633683 JJRDFQMDCXOMCX-CZUORRHYSA-N 435.320 4.301 0 1 IIAF Nc1oc2ccc(F)cc2c(=O)c1[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962953493 IWQUWHHEQJFQBX-LJQANCHMSA-N 448.416 4.274 0 1 IIAF COc1ccc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c(OC(C)C)c1 963144712 OACBENCWWVRYGG-SJLPKXTDSA-N 448.541 4.275 0 1 IIAF O=S(=O)(CCN1CCCC1)c1cccc(-c2ccc3nccc(-c4ccncc4)c3n2)c1 1857751583 TVLICGOHEKRYPJ-UHFFFAOYSA-N 444.560 4.228 0 1 IIAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 2356753339 OTVKODSLMTVIMI-OTSOWSLXSA-N 444.612 4.008 0 1 IIAF CC[C@@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296992 ABLXQKCOONJZPY-FMEYXAORSA-N 425.287 4.111 0 1 IIAF Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cccc([C@@H](O)CC(=O)O)c2)cc1 13474610 MRJJMYJMXUSYKQ-QFIPXVFZSA-N 447.491 4.328 0 1 IIAF O=C(O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCCCCc1ccccc1 26664629 MEYZSYYUSGXSBW-GOSISDBHSA-N 443.352 4.233 0 1 IIAF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC(C)C)[C@H]1C1=CCN(C(=O)OC(C)(C)C)C=C1 27717096 LVGAIMFISXBJEJ-ZMESVYRVSA-N 432.517 4.410 0 1 IIAF CCOc1ccc2c(c1)[C@H](c1ccc(OC)cc1)N(CC(=O)O)[C@@H]2c1ccc2c(c1)OCO2 29466738 RAMHCNBQMDDFCA-IZZNHLLZSA-N 447.487 4.402 0 1 IIAF CCOc1cc2c(cc1OC(C)=O)CC(=O)C[C@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12 40454418 HGZOAMZNFYSFAH-WPQWVOAUSA-N 428.525 4.368 0 1 IIAF COc1ccc(Oc2c(Cl)cnn(CC(=O)N(c3ccccc3)C(C)C)c2=O)cc1 73351233 UYDRJIMJRQINSV-UHFFFAOYSA-N 427.888 4.139 0 1 IIAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCC(C)(C)N(C)C 82082732 LHYCVYSZZQDXAA-OAQYLSRUSA-N 437.540 4.133 0 1 IIAF Cc1oc(-c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2)nc1-c1ccccc1 82162926 ZERXSRPCLAHCEX-HXUWFJFHSA-N 439.519 4.476 0 1 IIAF Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(NC4CCCCC4)ncc3C)c[nH]2)c1 89469416 YGFWETQZDXRTHR-JOCHJYFZSA-N 433.556 4.297 0 1 IIAF Nc1ccc(C(=O)Cn2c(-c3nccnc3NC(=O)c3ccccc3)nc3ccccc32)cc1 96915279 VKKZIDWVSKCKFP-UHFFFAOYSA-N 448.486 4.211 0 1 IIAF COc1ccccc1OCCN1C[C@H](COc2ccc3c(c2)[nH]c2ccccc23)OCC1=O 96939518 DLNKVGVGQJIPKR-LJQANCHMSA-N 446.503 4.015 0 1 IIAF COC(=O)/C=C/c1cccc(-c2cccc(-c3cc(=O)cc(N4CCOCC4)s3)c2)c1 101073929 NSSCKLLRMKRISN-CMDGGOBGSA-N 433.529 4.465 0 1 IIAF CN(c1ncc(-c2ccccc2)cn1)[C@H]1CCc2c(c3cc(F)ccc3n2CC(=O)O)C1 118872321 QOWLXWDDDPDTQD-IBGZPJMESA-N 430.483 4.316 0 1 IIAF COc1cc(-c2cnn(CC(C)(C)C(=O)O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144910627 FTVVXVHVWWPFLQ-JOCHJYFZSA-N 446.425 4.448 0 1 IIAF COC(=O)N1CCc2nc(C)c([C@@H](OC(C)(C)C)C(=O)O)c(-c3ccc(C)cc3)c2C1 146703530 CHRBQOVUIKPETE-OAQYLSRUSA-N 426.513 4.431 0 1 IIAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3csc(O)n3)[nH]c2c1 587017266 KAMOGMUEFCHTEL-UHFFFAOYSA-N 440.428 4.212 0 1 IIAF CCOC(=O)C1(C(=O)OCC)CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587107617 RZKTYQQLJDQXJS-UHFFFAOYSA-N 429.472 4.048 0 1 IIAF O=C(O)c1cc(F)cc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c12 587141140 YAOMMKSCVGJPRF-UHFFFAOYSA-N 447.394 4.146 0 1 IIAF CCCOc1cc2nc([C@@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2cc1Br 587231232 MXMGTCFDFMWHBG-ZIAGYGMSSA-N 438.366 4.151 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(O)cc(C)cc2C(=O)c2cc(O)cc(O)c21 587481125 MLPQACBFHTWENX-SANMLTNESA-N 446.455 4.223 0 1 IIAF C[C@]1(c2cn(CC(=O)O)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580008 WMTTXYPEHSXMIU-WIOPSUGQSA-N 429.428 4.309 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2cccnc2Cl)N1 587703151 FWJUYYZKSQOZIW-XTZNXHDOSA-N 426.717 4.415 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](/C(I)=C/N(C)C)N1 587738383 NVPXSSJXXWFNPJ-YERUISAHSA-N 439.110 4.002 0 1 IIAF Cc1ccc([C@]2(CCn3cncn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587758288 IKVBZMPWEKNRTB-BTYIYWSLSA-N 429.337 4.356 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(Cl)cccc2S(C)(=O)=O)N1 587848431 ILFBSWZOPYAQGY-XYZCENFISA-N 432.742 4.269 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(C)(=O)=O)cc2Cl)N1 587850443 QCUAAGMHKLIRPR-VVVCHXIZSA-N 432.742 4.269 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Nc1nc2ccccc2s1 587869221 CYIMNKPJBRURJF-LLVKDONJSA-N 447.442 4.723 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](C)Cc3ccc(OC)c(OC)c3)[nH]c2c1 587926275 MHTDKDKXINBTMM-HNNXBMFYSA-N 431.558 4.005 0 1 IIAF Cc1cc(Br)cc2c1NC(=O)[C@@]21c2ccsc2CCN1Cc1cccn1C 962398346 MYDRDNHCZFVBQX-OAQYLSRUSA-N 442.382 4.412 0 1 IIAF C[C@@]1([C@@H](N=O)C(=O)Nc2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962960575 SMOMOPORLZBPGU-PZJWPPBQSA-N 447.457 4.346 0 1 IIAF CC(C)C[C@H]1CC(Nc2nn[nH]n2)=C[C@@]2(C1)c1ccsc1CCN2Cc1cccnc1 962998665 OMLJNAJGHRTJJT-MBSDFSHPSA-N 435.601 4.362 0 1 IIAF C[C@@H]1CCCCN1CCCNCCc1ccc(CNCCCN2CCCC[C@H]2C)cc1 1857628917 HSKHKHDYBLAYFR-JWQCQUIFSA-N 428.709 4.437 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4079970 UTGKAFSCYFKJTJ-ZCYQVOJMSA-N 447.535 4.413 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCC(C)(C)CO 4154314 JDJNXNBMQSBDOJ-CTNGQTDRSA-N 448.922 4.104 0 1 IIAF COc1cc2[nH]c(-c3ccc4c(c3)[C@H](N3CCOCC3)CC4)cc(=O)c2cc1-c1cnco1 12354302 KDOVOYNQTDQUFK-HSZRJFAPSA-N 443.503 4.178 0 1 IIAF CC(C)(O)[C@@H]1Cc2c(O)c(C(=O)c3ccccc3)c3oc(=O)cc(-c4ccccc4)c3c2O1 13376307 FFHUWYYRYZRADN-IBGZPJMESA-N 442.467 4.471 0 1 IIAF biogenic Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CC1CCCCC1 13609670 NFVYIYJBBUCBMO-QHCPKHFHSA-N 435.543 4.405 0 1 IIAF COc1cc([C@H]2c3cc4c(cc3O[C@](C)(N3CCCC3)[C@H]2C)OCO4)cc(OC)c1OC 17142016 SMDGYUXIZWCCHF-RKPBBICVSA-N 441.524 4.414 0 1 IIAF Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COCc3ccc(Cl)cc3)cc12 28380518 HHBQPZXQUZXKHK-UHFFFAOYSA-N 438.959 4.104 0 1 IIAF C[C@H]1CCC[C@H](C)N1CCCCN1C(=O)[C@@H](c2cccc(C(=N)N)c2)Oc2ccccc21 34689163 BRWFSWSBQBVMOE-AXHZCLLHSA-N 434.584 4.480 0 1 IIAF CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(OC)cc3)c(=O)[nH]c12 45349215 XOHNDYRNYQARPC-UHFFFAOYSA-N 438.524 4.087 0 1 IIAF O=S(=O)(N[C@@H](c1ccc(C(F)(F)F)cc1)c1cnccn1)c1ccc(Cl)cc1 72101271 DCUXDGRUQMRMTH-KRWDZBQOSA-N 427.835 4.217 0 1 IIAF CCC[C@H](Oc1cnn(-c2cccc(OC)c2)c1)c1ccc(C(=O)NCCC(=O)O)cc1 82158023 HUYPASIGZHHPDY-QFIPXVFZSA-N 437.496 4.006 0 1 IIAF CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccc(/C=C/C(=O)N2CCOCC2)cc1-3 96923504 XQWMZXDMMKQWCG-WEVVVXLNSA-N 443.547 4.499 0 1 IIAF CCCOC(=O)CSc1nc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2s1 103214133 YERNVBOCABFUEB-UHFFFAOYSA-N 430.482 4.281 0 1 IIAF COc1ccc(CN2CCN([C@@H](c3cccc(OC)c3)[C@H](O)c3ccccc3)CC2)cc1 169327155 JUMRENKNQJNWDI-RRPNLBNLSA-N 432.564 4.296 0 1 IIAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OC/C=C\I)[C@@H](c1ccc(Cl)cc1)C2 169340859 FKTFVZQHVASJNO-HSGDFJIKSA-N 445.728 4.398 0 1 IIAF CCn1c(C)nc(Cl)c1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1 299859131 WHQHCNTUURQNLJ-MRXNPFEDSA-N 429.908 4.047 0 1 IIAF C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-c1cnn[nH]1 299864376 MIPIILDBOPGOHJ-HZPDHXFCSA-N 431.471 4.231 0 1 IIAF O=S(=O)(CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccc2c(c1)CCC2 586920792 RFBFWJWMGRIKFW-UHFFFAOYSA-N 445.413 4.117 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(Cc3cc(F)cc4c3OCOC4)nc2c1 587171630 QUFPGFZTQADKOB-UHFFFAOYSA-N 435.249 4.099 0 1 IIAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(OC(F)(F)F)cc2[nH]1 587185160 YHPJVWWROMPXCZ-LBPRGKRZSA-N 447.198 4.309 0 1 IIAF COc1nccc2nc(CCN(C)C(=O)OCC3c4ccccc4-c4ccccc43)[nH]c12 587194819 YATIRUYTTSPIHG-UHFFFAOYSA-N 428.492 4.390 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2c(CC)cc(Br)cc21 587459457 XEFZSNYYLXHEED-OAQYLSRUSA-N 430.298 4.482 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc2c(cc1OC(F)F)OCO2 587554953 JYGYVIBRWWDFPC-GHTZIAJQSA-N 428.343 4.425 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(c2ccc(Br)cc2)N1 587678298 JBHHMDMHADIVEK-XYZCENFISA-N 443.110 4.213 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C(=O)OC(C)(C)C)CC2(F)F)N1 587723140 WAOUGXSVXLHSSA-BMLIUANNSA-N 435.284 4.204 0 1 IIAF CC(=O)C[C@@]1(c2cccc(NC(C)=O)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587746171 YQCLNXWZURSGRO-GTJPDFRWSA-N 433.321 4.304 0 1 IIAF COc1ccc(CN2CC[C@]3(CC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc23)cc1 587769195 NEAWYIRKLXBROW-RCDICMHDSA-N 447.348 4.149 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cccc4c3n(c2=O)CCC4)N1 587790057 GLWFNTWWRJCHRJ-ODXCJYRJSA-N 427.317 4.473 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCCO3)N1 587798054 UGJIEZUWVDGNFZ-FIKIJFGZSA-N 444.304 4.373 0 1 IIAF Cc1ccccc1[C@@]1(/C=C2\NC(=O)CS2)N[C@H](C)Cc2ccc(F)c(Br)c21 587859444 WTVARVTVSGOISK-UHRYEZIQSA-N 447.373 4.379 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C1CCN(c2ccc(Cl)nn2)CC1 587871199 PZHHRAIFNZQPDE-UHFFFAOYSA-N 429.883 4.088 0 1 IIAF CC[C@H]1C(=O)C[C@H]2[C@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@]5(OC(C)=O)C[C@]4(CO5)[C@@H]3CC[C@]21C 685935950 ODKKQQNHCONUGL-MEFYQJDRSA-N 432.557 4.046 0 1 IIAF biogenic,in-vitro CSc1ccccc1[C@@]1(C[C@H](C)CC(=O)O)NCCc2ccc(C(=O)N(C)C)cc21 962927321 QEZDGVZLHSOVIT-VOIUYBSRSA-N 426.582 4.001 0 1 IIAF CCOC(=O)c1ccccc1[C@@]1(C(C)(C)CC)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963466683 DOADWBGLHCSHAI-NBGIEHNGSA-N 425.525 4.156 0 1 IIAF COc1cc(O[C@H]2C[C@H](OC)C2)nc(-c2ccc3c(c2)CC[C@H](CCC(=O)O)O3)c1F 1772600886 PMDZAHNINJKMQM-BRWVUGGUSA-N 431.460 4.011 0 1 IIAF CCN(C)C(=O)[C@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 1772617460 WAMXYEUINZYASC-DGYXAIABSA-N 426.601 4.118 0 1 IIAF Cc1cccc(C)c1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccncc1 1857563845 IGJJHNDTIIFWAL-DEOSSOPVSA-N 440.547 4.479 0 1 IIAF CC(C)=CCOc1ccc2c(c1)O[C@@H]1Oc3cc4c(c(O)c3C(=O)[C@]21O)C=CC(C)(C)O4 1857621730 PGUWHNVWQDSYQM-ILBGXUMGSA-N 436.460 4.103 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)C(C)=CC 2356456108 RVGGCRQPGKFZDS-NHCUHLMSSA-N 426.465 4.393 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C 2356502154 ZCYDQSUQFINRLP-FGZHOGPDSA-N 428.481 4.472 0 1 IIAF C[C@H](CCO)CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@](C)(COC(=O)CCC(=O)O)CCC[C@]21C 2356703577 KKFOXGDCQYTVQD-ZPHJDDAESA-N 426.594 4.167 0 1 IIAF CN(C)C(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(Br)ccc1F 769085 OKZMQNCLNIQMGS-WBVHZDCISA-N 425.685 4.422 0 1 IIAF CC(C)[C@H]1Cc2c(sc3nc(S[C@H](C)C(=O)O)n(Cc4ccccc4)c(=O)c23)CO1 2497400 YPPBZSBVGNQLBD-CZUORRHYSA-N 444.578 4.169 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4310572 CRHSTTRDSOBJSW-VGSGFSFPSA-N 432.561 4.137 0 1 IIAF CN1CCN(c2nccc(N(C(=O)Nc3ccccc3Cl)c3ccc(F)cc3)n2)CC1 35879685 NODKNHCIBSCIEL-UHFFFAOYSA-N 440.910 4.391 0 1 IIAF CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(O)c3)cc2)ccc1C(=O)O 40391198 ZZHQCHNBDNTJMG-DEOSSOPVSA-N 435.520 4.410 0 1 IIAF O=C(Cc1cc(F)cc2ncccc12)Nc1scc(Br)c1-c1ncn[nH]1 72179059 NJZPPBSOOUXHEF-UHFFFAOYSA-N 432.278 4.164 0 1 IIAF COc1ccc(OC)c(-c2csc(N[C@@H](CCSC)C(=O)NCC(F)(F)F)n2)c1 82195485 SQDSBWICCCUAPU-ZDUSSCGKSA-N 449.520 4.039 0 1 IIAF Cc1ccc(-c2cc(CN(Cc3ccccc3)[C@@H](Cc3ccc(O)cc3)C(N)=O)no2)cc1 84462334 YVTUEMVUIMQXEL-VWLOTQADSA-N 441.531 4.454 0 1 IIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N(C)[C@H]2CO 95877800 CXUCYUPFBBGPFT-CVJWPJSTSA-N 448.588 4.225 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(C)(C)CO)no2)cc1C#N 117397911 NNXNBIIJDTWYHB-NRFANRHFSA-N 432.524 4.410 0 1 IIAF CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([C@H]2C[C@@H]2N)cc1 149375030 WHQIXYSISIAXMR-DSNGMDLFSA-N 443.547 4.002 0 1 IIAF O=C(Nc1ccc(N2CCN(C(=O)C3CCCCC3)CC2)cc1)N1Cc2ccccc2C1 166453656 NHXJVXPPPGDWIK-UHFFFAOYSA-N 432.568 4.463 0 1 IIAF CN1CCc2c3c(n(-c4ccc(C(N)=O)c(NCC(C)(C)C)c4)c2C1)CC(C)(C)CC3=O 169308147 CMUOQACBLLCUQL-UHFFFAOYSA-N 436.600 4.177 0 1 IIAF O=C(NCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 169334949 NJRPSSJYPRISEF-UHFFFAOYSA-N 442.648 4.303 0 1 IIAF COc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314 169365354 NBXXGHGXGUQPJP-YLYQZVRXSA-N 431.576 4.382 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccccc2)c1 224399134 ATWBZFNCHJUFLK-GOSISDBHSA-N 443.425 4.471 0 1 IIAF CC(C)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 255228761 LURCZQZSQSJVFE-WJLPYOGZSA-N 436.677 4.381 0 1 IIAF Cn1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)n1 299821252 CAAOJOMUHVKROQ-UHFFFAOYSA-N 435.875 4.156 0 1 IIAF N[C@@H](Cc1cccc(Br)c1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586983397 CBHFQRUDXXCSOV-LBPRGKRZSA-N 439.107 4.029 0 1 IIAF C[C@]1(c2cn(CC(N)=O)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340608 IEDXMBDICAKWBF-AOYPEHQESA-N 444.462 4.246 0 1 IIAF O=C(O)C1=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc(F)ccc2O1 587340971 ZQOVBQDNTRVSQX-URXFXBBRSA-N 436.366 4.286 0 1 IIAF COc1ccc([C@@]2(COC(C)=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587355375 XKVKJEOGXAHVGZ-UKILVPOCSA-N 436.435 4.357 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1sc(Nc4ccccc4OC)nc1Cl)[C@@H](C2)C3=O 587453216 WDHLAVCTKLQQBM-SGTLLEGYSA-N 428.897 5.046 0 1 IIAF CCOC(=O)c1[nH]c2c(c1C)[C@]1(CCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587387 GMSXBXCLLQEOEC-NLFFAJNJSA-N 433.460 4.399 0 1 IIAF Cn1c(=O)c(=O)n(-c2c(-c3ccc4c(c3)CCC4)[nH]c3cccc(F)c23)c2ccccc21 587637179 XHLKAPIGDPXRHC-UHFFFAOYSA-N 425.463 4.466 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587755929 BSYCMXJUNDXDIZ-FKIZINRSSA-N 444.304 4.165 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587770677 DNQDVBLZKSHCGF-ZAQYDRGGSA-N 425.342 4.205 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C(=O)O)cc2)(c2cc[nH]c2)N1 587790889 JYMASDWNQNBXIJ-QKVFXAPYSA-N 429.289 4.441 0 1 IIAF CCOC(=O)CCC[C@@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962620703 AUKJQFYQOVJAMR-CYFREDJKSA-N 447.528 4.084 0 1 IIAF CCOC(=O)c1nocc1[C@@]1(c2ccccn2)NCCc2cc(-c3ccccc3)ccc21 962668774 OTIKCNZHDAHLDJ-SANMLTNESA-N 425.488 4.351 0 1 IIAF C[C@H](NC(=O)C1(O)CC1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772589041 ZYALCSUQFRBWPX-XDHUDOTRSA-N 438.543 4.204 0 1 IIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ncc(Cl)cc3F)c2)CC1 1772608523 DLSOQFJZORWBJW-UHFFFAOYSA-N 446.954 4.253 0 1 IIAF CNCCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1 1772626489 JYIDBZNSTANMJY-JOCHJYFZSA-N 441.619 4.381 0 1 IIAF CN1CCN(c2ccc(-c3cc(NC=O)c4ncc(-c5ccc(F)cc5)n4c3)cc2)CC1 61905359 JZELDYSNNAIWHG-UHFFFAOYSA-N 429.499 4.128 0 3 IIAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c1 767910 WXDYGMUHKRKTHS-OYRHQHFDSA-N 430.504 4.027 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCC(C)(C)CO 771398 PDUNYKSBMNSLLA-PZJWPPBQSA-N 448.922 4.104 0 1 IIAF CCc1ccc([C@@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2160987 YRZZCXMQZVJJCO-KDYSTLNUSA-N 429.564 4.418 0 1 IIAF biogenic Cn1c(SCC(=O)Nc2c(F)cccc2F)nnc1-c1ccccc1Br 2523941 HYNXMVGRVCIXKB-UHFFFAOYSA-N 439.285 4.254 0 1 IIAF Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)N[C@H]4CCOC(C)(C)C4)c3)c2)c1 12165494 VJVCWOPLMGRPFP-NRFANRHFSA-N 446.551 4.049 0 1 IIAF Fc1ccccc1OC1CCN(c2ccc(-c3nc(Cc4ccccc4)no3)nn2)CC1 28655419 HSNMQSMPRDHNOP-UHFFFAOYSA-N 431.471 4.304 0 1 IIAF c1cc2cc(CCCCc3cc4ccc(C5=NCCN5)cc4o3)oc2cc1C1=NCCN1 28870134 GBHXUMOHTBXYOQ-UHFFFAOYSA-N 426.520 4.444 0 1 IIAF O=C(N[C@@H]1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21)C1CC1 29038740 LSIUKLXQSPBSEE-HSZRJFAPSA-N 446.620 4.175 0 1 IIAF Cc1cccc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](NC(=O)C(C)C)c3ccccc3)C[C@@H]2C1 35836957 PDLFIKSNWUULEQ-GVAUOCQISA-N 447.623 4.211 0 1 IIAF COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)c3ccc(C(C)(C)O)cc3C(=O)C[C@H]21 45372407 ROSMMYVAOHMAGZ-KSNOWIBYSA-N 430.541 4.061 0 1 IIAF biogenic CN(C)CCCNc1nc2cc(OCCCN(C)C)ccc2c2c1C(=O)c1ccccc1-2 45498390 FFDYOKKWJHHLAV-UHFFFAOYSA-N 432.568 4.140 0 1 IIAF Cc1ccc2nc(NC(=O)CSc3nnc(Cn4cnc5ccccc54)o3)sc2c1 84653205 DIWNMDMUCNXQDV-UHFFFAOYSA-N 436.522 4.117 0 1 IIAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1n[nH]c2ccccc12)c1ccc(F)cc1 139050502 AJMSIWSRSYBSGB-JOCHJYFZSA-N 445.498 4.400 0 1 IIAF Cc1ncc(NC(=O)C2CCOCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144372844 NQHIUDGJCDRJTP-UHFFFAOYSA-N 430.508 4.319 0 1 IIAF COc1ncccc1[C@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)nc1 169695098 SLFAUUBWUXTUJK-MOPGFXCFSA-N 449.532 4.102 0 1 IIAF Cc1nn(Cc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)c(C)c1CC(=O)O 169704019 IGNMVSAZOOQIOP-UHFFFAOYSA-N 431.414 4.446 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299875949 DVBHNYDDTRDZBD-XUVXKRRUSA-N 437.943 4.278 0 1 IIAF O=S(=O)(c1ccccc1)c1cc2c(nc1O)-c1cnn(-c3ccccc3Cl)c1CC2 473085077 VITZOZPKUXHKHD-UHFFFAOYSA-N 437.908 4.225 0 1 IIAF COc1cc(/C=C/c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)ccc1Br 586976746 HFZGYORGYDLABM-XBXARRHUSA-N 439.313 4.260 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc4c(cc3[nH]1)OCC(=O)N4)N2 587033253 XTRAIDNGBZRLGO-XVBMGZJVSA-N 441.538 4.021 0 1 IIAF Cc1ccc2c3c(cc(CN4C(=O)c5ccccc5S4(=O)=O)nc13)-c1ccccc1C2=O 587102042 LVFYSHVDKHDCEV-UHFFFAOYSA-N 440.480 4.099 0 1 IIAF CCOc1cc(/C=C/c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)ccc1OC(F)F 587129056 BJWRHGDHAXZCCU-WEVVVXLNSA-N 440.450 4.489 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3c(Cl)c(Br)cnc3[nH]2)C(F)(F)C1 587132472 QRJZKCMWWIGPHS-ZETCQYMHSA-N 437.672 4.343 0 1 IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587180145 DCMMFKLYFDTEMO-SSDOTTSWSA-N 446.195 4.324 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352309 WWRFBYUYHIPGCK-JYFHCDHNSA-N 448.446 4.308 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1c(C(=O)O)[nH]c3cc(OC)cc(OC)c13)CC2=O 587480643 FLPHJXFINBXKPC-GOSISDBHSA-N 425.437 4.248 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)[C@H](c2ccccc2)Oc2cc(O)cc(O)c21 587480858 LFKUKVJFVTWCRT-JYFHCDHNSA-N 446.455 4.319 0 1 IIAF CN(C)c1nccc(I)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587502235 FFYJVNMIJKNLKF-KRWDZBQOSA-N 448.304 4.338 0 1 IIAF CN(C)c1ccc(N2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587582663 MOONTGNGDFPORY-QHCPKHFHSA-N 430.504 4.459 0 1 IIAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OC(=O)C1CC1 587601095 QVWSVYBIZCWAOJ-ZJSXRUAMSA-N 432.428 4.419 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c(N3CCN(C)CC3)c2)N1 587719112 OVKWQXQGNBFQGK-ZSEKCTLFSA-N 436.344 4.103 0 1 IIAF COC(=O)c1cc(C=O)n2c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cccc12 587765642 CRKKXFQMMZMMSW-PRWKNARSSA-N 445.288 4.064 0 1 IIAF CCc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587840276 XVBDEPBHRJOKBU-WIUDPPPLSA-N 432.289 4.289 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nnc2c(n1)[nH]c1c(C)cccc12 587870094 VZGKDKJRTHJATG-UHFFFAOYSA-N 425.374 4.090 0 1 IIAF CC(C)n1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21 653851641 KGLDQVUADAKWIL-UHFFFAOYSA-N 438.963 4.021 0 1 IIAF Cc1ccnc(NC(=O)C[C@@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1 962952559 HUZJBALVPPEYCC-OAQYLSRUSA-N 433.474 4.304 0 1 IIAF COc1ccc2ncc([C@@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cc2c1 963143010 LXEZRWPIJLMLRT-ZWKOTPCHSA-N 441.509 4.036 0 1 IIAF COc1nc(C(=O)[C@@H]2C[C@@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(F)c2ccccc12 1772573061 FQVKCACGQRZUTQ-SJORKVTESA-N 435.455 4.229 0 1 IIAF O=C1[C@@H](N2CC[C@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(F)c(Cl)c1 1772574779 VIWNTDGHOMVIMW-XLIONFOSSA-N 438.877 4.410 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@@H]3c3ncc(C(F)(F)F)[nH]3)ccnc2N1 1772647151 YMGZUMOBORQSGI-KSZLIROESA-N 428.370 4.143 0 1 IIAF COc1cc(O)c(C)c2c1[C@@H](c1ccc3n1C(=O)c1c-3[nH]c3ccccc3c1=O)O[C@H](C)C2 2356443038 YMMHCLHJARLKFK-XELLLNAOSA-N 442.471 4.072 0 1 IIAF O=C(Cn1nc(-c2ccccc2)nc(Cc2ccccc2)c1=O)Nc1ccc(Cl)cc1 8606980 DERWGGJBOXHRGT-UHFFFAOYSA-N 430.895 4.188 0 1 IIAF aggregator O=C(O)C[C@@H]1C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21 13601267 GYADFMDRLFWFST-ZDUSSCGKSA-N 434.395 4.056 0 1 IIAF Oc1ccc2c3c1O[C@H]1C(c4c[nH]c5ccccc45)=CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13821972 KNLMNSUTXWVHPN-HBMTYJCASA-N 440.543 4.131 0 1 IIAF Cc1c(C(=O)N2CCC[C@H]2CO)sc2ncnc(NCc3cc4ccccc4s3)c12 14962795 QHGVZBSVPUFXRW-HNNXBMFYSA-N 438.578 4.423 0 1 IIAF CCC[C@@H](Oc1ccc(-n2cc(OC)cn2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1 96269696 YXYARMJKOQLONY-JOCHJYFZSA-N 437.496 4.006 0 1 IIAF CCN(CC)c1nc(OCc2ccccc2/C(=C\OC)C(=O)OC)cc(C(F)(F)F)n1 96923387 AZKARPCNFZHYMZ-DTQAZKPQSA-N 439.434 4.081 0 1 IIAF COCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)nc1-c1ccccc1F 105179625 ZHTHGPQJZQSHFU-JBZZYGANSA-N 426.536 4.142 0 1 IIAF Cn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(C(F)(F)F)c2)CC3)cn1 169702348 SWFNXPXUDFMRKW-UHFFFAOYSA-N 439.445 4.062 0 1 IIAF CCCOC(=O)[C@@H]1[C@@H]2C(=O)C[C@H](c3ccc(OCC)cc32)[C@@H]1C(=O)OCC[Si](C)(C)C 194862815 TXCRINULVTWJNQ-RYFAJOAYSA-N 446.616 4.306 0 1 IIAF CCN(C(=O)c1cc(C)ccc1-c1ncccn1)[C@@H](C)Cc1noc(-c2ccc(F)cn2)n1 210471382 ZYKKWUHUHNTMCV-INIZCTEOSA-N 446.486 4.129 0 1 IIAF Cc1ncc([C@H](CNC(=O)c2ccc(Cl)cc2Cl)N2CCC(F)(F)CC2)cn1 217087283 MUEYRAINMYWJNX-KRWDZBQOSA-N 429.298 4.294 0 1 IIAF Cc1ccc(C2(c3nc4nc(N5CCC[C@@H](C(=O)N6CCCC6)C5)ccc4[nH]3)CC2)cc1 221403277 WBQHFEWVKOBWGP-LJQANCHMSA-N 429.568 4.185 0 1 IIAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(=C(C)C)[C@H]5O[C@@]6(O)CCC(=O)[C@H]4[C@@H]6[C@@]53CC[C@@H]12 473247218 BPROCUOZLUNRFT-VXXKTVRASA-N 442.596 4.421 0 1 IIAF COc1cc(Br)cc(C=O)c1OCc1nc2c(Cl)cnc(Cl)c2[nH]1 586980333 VFURNEKDVWYSFR-UHFFFAOYSA-N 431.073 4.427 0 1 IIAF CCOC(=O)c1ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2c1 587064296 PFZXEYKASFZLMA-UHFFFAOYSA-N 437.883 4.301 0 1 IIAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587109651 QPVQXJHKPNNXGF-UHFFFAOYSA-N 429.358 4.006 0 1 IIAF COc1ccc(F)cc1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334886 MVPUSSNAFJJMHN-NFBKMPQASA-N 426.371 4.018 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cn(CC(=O)NCc4ccco4)c4ccccc14)[C@@H](C2)C3=O 587431367 OHLGZBSKWHZGOR-AFMDSPMNSA-N 442.471 4.048 0 1 IIAF C=CN1CC[C@H]([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587581090 GAHAKVWOCGUNRC-WSNOQYBDSA-N 427.456 4.241 0 1 IIAF Cc1nn([C@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1Cl 587656374 YNIIQEPHBAGAFN-GFCCVEGCSA-N 428.826 4.401 0 1 IIAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)n3ccc(C)n3)c(=O)c3ccccc23)cc1OCC 587671174 YQVWOVCLIWCCIL-QGZVFWFLSA-N 446.507 4.267 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2nccn2C)(C(Cl)(Cl)Cl)N1 587679863 HINQQHLZKSOTQJ-RTHLEPHNSA-N 441.559 4.470 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)Nc2ccc3c(c2)OCO3)N1 587744253 RGXLOYRRHDTJGQ-PRWKNARSSA-N 435.293 4.095 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)N(C(=O)OC(C)(C)C)C[C@H]2C)N1 587759851 HQSXXZMSNOTPAS-HTGLOVNISA-N 441.341 4.121 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CCCN2C(=O)c3ccccc3C2=O)N1 587761611 QMADWAIAQYVBJO-BLVKFPJESA-N 431.305 4.240 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c2c1 587789664 FEGBRYXLSWIMOH-YYSFKGJASA-N 433.277 4.400 0 1 IIAF C[C@H]1CCCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2ccccc2)C1 653720260 LBWVVXDRBMOCJC-FDDCHVKYSA-N 429.520 4.203 0 1 IIAF CC(=O)CC[C@@H]1C(=O)CC(C)(C)C[C@@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962705392 NIULFHGQDDAQPH-SOIKWTOOSA-N 443.437 4.013 0 1 IIAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)N[C@H](CC)Cc4c3[nH]c3ccccc43)cc2c1=O 962965270 ZZTDVHOJNNTPOV-DXPJPUQTSA-N 429.520 4.374 0 1 IIAF CCC(=O)N(C)[C@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 1772633160 GHHULKUVNUQNMO-DGYXAIABSA-N 426.601 4.260 0 1 IIAF C=CC(=O)N1CC[C@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)nc(C)nc32)C1 1857545278 HADBEIQOXSTOGW-INIZCTEOSA-N 447.564 4.480 0 1 IIAF O=C(O)c1cc(NC(=O)c2ccc3c(c2)OCO3)cc(-c2ccc(C3CCNCC3)cc2)c1 1857590431 MUFSGGGGNQTTID-UHFFFAOYSA-N 444.487 4.500 0 1 IIAF COc1ccc(-c2cc(C(=O)O)c(O)c(I)c2-n2cccc2)cc1 1857744576 JTJVIFWYHPJPSR-UHFFFAOYSA-N 435.217 4.161 0 1 IIAF C[C@H](CC[C@@H](O)[C@@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356322294 NRDKNLGDNLHWHG-REEGOGBBSA-N 436.633 4.229 0 1 IIAF CCc1ccc(N(C(=O)c2ccco2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1 3648354 LDEPVGXZNMFOMJ-UHFFFAOYSA-N 448.500 4.087 0 1 IIAF CCOC(=O)c1cccc(NC(=O)N2CC[C@H](CC(=O)NCc3ccco3)[C@H](CC)C2)c1 25430043 INNAVFUQLNGFMZ-QZTJIDSGSA-N 441.528 4.043 0 1 IIAF biogenic COc1cccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c1 26578581 XOPBZFBTFZYQOC-UHFFFAOYSA-N 429.317 4.283 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)n1ccc2c(N3CCNCC3)c(Cl)ccc21 28525558 XHQNNCMNVAMRHZ-UHFFFAOYSA-N 425.941 4.095 0 1 IIAF CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N(C)[C@H]2[C@]31CCN(C)[C@H]4Cc2ccc(O)cc21 58597122 VAZGOUQKUKGVDX-ZCARXFPJSA-N 442.603 4.297 0 1 IIAF Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 72319587 YMSXHRWUGLAAKL-JXMROGBWSA-N 432.503 4.154 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CCc1ccccc1 82191123 BGASYLSQCXOFBW-XIEYLWGQSA-N 434.580 4.276 0 1 IIAF Cc1cc(Cc2cccc(Cl)c2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1 96271794 RVGUEIYQNAFCQT-UHFFFAOYSA-N 446.732 4.197 0 1 IIAF COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)CCN(Cc3ccccc3)C2)cc(OC)c1 96273430 QASUUYUWNUTKFI-MUUNZHRXSA-N 444.575 4.455 0 1 IIAF O=C1C[C@@H](CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2nc(N3CCCC3)sc21 169322326 ASPNRCULKZYCHK-INIZCTEOSA-N 441.572 4.222 0 1 IIAF CCOC(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207088178 YUCVTYKFQQIZMJ-SNVBAGLBSA-N 426.523 4.006 0 1 IIAF O=C(c1cccc(F)c1-c1ncco1)N1[C@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 221053262 IKAXQHPNUQRUBP-GLQYFDAESA-N 447.392 4.147 0 1 IIAF CCOC(=O)c1cc2c3cccnc3cc(CCc3nc(-c4ccccc4)cn3C)n2n1 299826702 HRNULPRQCFJBRP-UHFFFAOYSA-N 425.492 4.245 0 1 IIAF FC(F)(F)c1cc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2cn1 587119428 WAYLWJZEGKLQJM-UHFFFAOYSA-N 428.134 4.197 0 1 IIAF COC(=O)c1cccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c12 587167061 GWXIHOZFNXFTAH-UHFFFAOYSA-N 431.470 4.018 0 1 IIAF O=C(/C=C\c1nc2c(I)cnc(Cl)c2[nH]1)Nc1ccc(F)cc1 587167158 ODHAQDKTZKUQTR-WAYWQWQTSA-N 442.619 4.007 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1 587180378 NNHRXAXUUIYZGU-UHFFFAOYSA-N 449.170 4.324 0 1 IIAF O=C1C[C@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CN1c1ccc(F)cc1 587658951 VWOWGAVXBCQDSJ-INIZCTEOSA-N 445.425 4.035 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCN2C(=O)c3ccccc3C2=O)N1 587757801 BMELYVRLCTUNKA-WHEQGISXSA-N 445.332 4.414 0 1 IIAF CCOC(=O)c1cc(Br)c2nc(-c3ccc([C@H]4C[C@@H]4C(=O)OC)cc3)[nH]c2c1 587784045 DEDKAIGUTQUGPM-CABCVRRESA-N 443.297 4.446 0 1 IIAF COc1ccc2c(c1)OC(c1ccccc1OC)=C[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962908017 TUBCIJUFTYUPHH-LVXARBLLSA-N 447.462 4.119 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C[C@@H](NC(=O)C(F)(F)F)c3cccc(OC)c32)N1 962946552 HVYCBCVAISSZBM-GOYXPVIASA-N 443.469 4.468 0 1 IIAF O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2cccnc2)cn1 1772633766 YPMYKMZIPBVWEO-UHFFFAOYSA-N 433.475 4.103 0 1 IIAF CN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(N(C)[C@@H](C)c2ccccc2)n1 1857649679 RNFMTYSOYUEJGE-VIFPVBQESA-N 425.361 4.020 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@@H](O)[C@@H]32)C(C)(C)[C@H]1OC(=O)C(C)=CCC 2356598378 OFSKLNUEVQSAIH-HFQMCSFUSA-N 446.584 4.480 0 1 IIAF CN1C(=O)[C@H](OC(=O)C(Cl)(Cl)Cl)N=C(c2ccccc2)c2cc(Cl)ccc21 2006838 SRXPVAFPZMREOY-HNNXBMFYSA-N 446.117 4.393 0 1 IIAF COc1ccc(CC(=O)N2CC(=O)Nc3ccc(C)cc3[C@H]2c2ccc(F)cc2)cc1OC 2723615 SRFAIFGRKDYJPZ-AREMUKBSSA-N 448.494 4.264 0 1 IIAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCCC[C@H]1C)[C@@H](c1cccs1)N(C)C2=O 4760034 ZURIZUWJNVXYNG-PUCZYUMASA-N 428.554 4.077 0 1 IIAF CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCN(c2cc(C)ccc2C)CC1 8587672 RJONPKXGHRAABQ-UHFFFAOYSA-N 429.973 4.252 0 1 IIAF Cc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)N(C)c3ccccc31)N(c1ccccc1)C(=O)N2 13124451 FXWIOBXRADACAE-SANMLTNESA-N 435.487 4.453 0 1 IIAF CS(=O)(=O)c1ccc(-c2nn3c4c(cnc3c2-c2ccc(F)cc2)C(=O)CCC4)cc1 13861621 JSXPRTAVFXPMQD-UHFFFAOYSA-N 435.480 4.125 0 1 IIAF CC(=O)Nc1cc(Cl)cc2cc(C(=O)N3CCN(Cc4ccc(F)cc4)C[C@H]3C)[nH]c12 28530666 XRBMEVHKZWOUBG-CQSZACIVSA-N 442.922 4.265 0 1 IIAF Cc1oc(-c2ccc(O)cc2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 29546548 SPGJNGNHWZEOTP-HXUWFJFHSA-N 436.489 4.065 0 1 IIAF CS(=O)(=O)c1ccc(-c2cnc([C@H](O)c3ccccc3)nc2-c2ccc(F)cc2)cc1 43062437 GEQJBYFLKSKJBG-HSZRJFAPSA-N 434.492 4.435 0 1 IIAF COc1cc2c(cc1NS(=O)(=O)C(F)(F)F)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 49014110 AOCBJDJDPSZWIG-SSTWWWIQSA-N 433.492 4.174 0 1 IIAF COc1cc(OC)cc(-c2nc(C(=O)NC3CCN(Cc4ccccc4)CC3)cs2)c1 82086318 SCFKYXIMEBHLGV-UHFFFAOYSA-N 437.565 4.222 0 1 IIAF Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cnc34)n(-c3c(F)cccc3F)c(=O)c12 88345948 LCLWNUJURJUANI-ZDUSSCGKSA-N 432.434 4.417 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@@H]3COc4ccccc4O3)[C@H](c3cccc(F)c3)C2)cc1 95563916 TWTHDBJMRQWRBZ-URXFXBBRSA-N 432.451 4.352 0 1 IIAF O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2cccc(Oc3ccccc3)c2)[C@@H]1C(=O)c1ccco1 100276015 LFNZSGIYYSFCGJ-MDNUFGMLSA-N 445.471 4.202 0 1 IIAF [C-]#[N+]c1ccc2ccn(S(=O)(=O)c3cc(OC)c4c(c3)c3c(n4C)C[C@H]4CC[C@H]3N4)c2c1 100633469 MEXDRXJRUIRVSR-VQIMIIECSA-N 446.532 4.279 0 1 IIAF CC(C)Oc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1 115655435 RBAZJKVAAQXRJD-AREMUKBSSA-N 430.479 4.426 0 1 IIAF COc1ccc(-c2nc3ccc(NS(C)(=O)=O)cc3nc2-c2ccc(OC)cc2)cc1 205087834 WDEXQWXXFTXGFZ-UHFFFAOYSA-N 435.505 4.353 0 1 IIAF COc1ccc(C(=O)Nc2ccc(OCCN(C)C)c(F)c2)c(-c2cccc(O)c2)c1O 299855884 GZAUMZVISFSPDU-UHFFFAOYSA-N 440.471 4.105 0 1 IIAF O=C(c1ccc2c(c1)OCCO2)C1CCN(Cc2coc(-c3ccc(F)c(F)c3)n2)CC1 473160573 YMKSINYNLINJOL-UHFFFAOYSA-N 440.446 4.486 0 1 IIAF COc1cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1OC 586961415 RAKXYBPBOVRWSO-YSGRDPCXSA-N 441.553 4.275 0 1 IIAF CCOc1cc(/C=C/c2nc3c(C(=O)OC)ccnc3[nH]2)cc(Br)c1OC 586978414 RFTFIRZTBXOMGJ-AATRIKPKSA-N 432.274 4.085 0 1 IIAF CCOc1ccccc1[C@](N)(c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(F)(F)F 587093652 XLKNMKIYIVJNOH-AWEZNQCLSA-N 439.747 4.140 0 1 IIAF Cc1cc(C(=O)c2c(CO)oc3cc(Br)cnc23)ccc1Br 587273515 KPUFGYMRVHRHMR-UHFFFAOYSA-N 425.076 4.385 0 1 IIAF O=C(c1cc(F)c(F)cc1Br)c1c(CO)oc2cc(Br)cnc12 587276998 WABSQTXFECXEOR-UHFFFAOYSA-N 447.029 4.354 0 1 IIAF COCOc1cccc(C2(c3cccc(OCOC)c3)CC(=O)c3cc(C)cc(N)c3O2)c1 587399545 LHCJGVSZXWKTTK-UHFFFAOYSA-N 449.503 4.452 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1cc(C(=O)C(Cl)(Cl)Cl)n(C)c1)[C@@H](C2)C3=O 587417323 LHKHEKYRSFBUFQ-SGTLLEGYSA-N 428.699 4.249 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(Br)cc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587428416 ZANMIMKRECOUGV-QVKFZJNVSA-N 449.272 4.193 0 1 IIAF Cc1cc(O)c2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc(O)cc(O)c1C2=O 587531395 FKNBSNSGMBDRST-HHHXNRCGSA-N 442.467 4.444 0 1 IIAF COc1cccc([C@@]2([C@@H](C)CN(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587573972 VKUBGSTZZMJSQA-YSBYIQCSSA-N 433.504 4.456 0 1 IIAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@@H]1COCCN1C(=O)OC(C)(C)C 587624079 XVKUNCBUVXUSQS-AWEZNQCLSA-N 435.322 4.424 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)N1 587766812 HYQALQOCMDYNTN-OOFYPUDQSA-N 434.353 4.220 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3C[C@H](O)[C@@H](C2)N3Cc2ccccc2)N1 587772489 VPHIPLDQHYJOEC-CLNPKCODSA-N 445.376 4.116 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Br)s1 587869216 CSXKSQUXQKZGQX-UHFFFAOYSA-N 432.221 4.485 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC(=O)[C@H]5CCCN5)CC[C@@]43C)[C@@H]1Cc1snnc12 653699440 MIKRJPFIMNQSSL-UYYLYVBRSA-N 429.630 4.258 0 1 IIAF COc1cc2c(cc1OC)[C@]1(C[C@@H]2N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962951908 JHONRVKHYVPSDS-MBSDFSHPSA-N 448.485 4.021 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(CC1OCCO1)C(C)C 963856254 VMDZBKINCWDOBW-KOSHJBKYSA-N 433.545 4.246 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cnc(O)c(Cl)c1 963863379 VEGNDEYYWTUQNG-DNVCBOLYSA-N 432.904 4.475 0 1 IIAF COc1cc(OC)c(-c2cn3ccc(C4=CCN(CCC(=O)O)CC4)cc3n2)cc1Cl 1857600173 XGAKUWUEVNWCCA-UHFFFAOYSA-N 441.915 4.236 0 1 IIAF CCCNC(=O)C1(C[C@H]2CC(c3ccccc3)=NO2)CCN(C(=O)OC(C)(C)C)CC1 12726237 SMFICVUOKYXGIG-LJQANCHMSA-N 429.561 4.113 0 3 IIAF CN1[C@H](C(=O)NCCc2cccs2)C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]21 13660733 CHZDQYRXBDDRHJ-CNOZUTPLSA-N 435.380 4.139 0 3 IIAF O=C(O)CC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCC1 600528 AHLONZJYCGNSFG-UHFFFAOYSA-N 426.476 4.485 0 1 IIAF in-vivo O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4054043 IZXUGTFRUVHNDV-FUDKSRODSA-N 438.886 4.421 0 1 IIAF COc1cc(/C=c2/c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc(OC)c1OC 6001800 IZKBGCJSOKHDCX-STZFKDTASA-N 425.508 4.158 0 1 IIAF Fc1ccc(CN(CCN2CCN(CCCc3ccccc3)CC2)c2ccccn2)cc1 22925691 MLLNVAJYLMHYEM-UHFFFAOYSA-N 432.587 4.478 0 1 IIAF O=C(CN1CCN(CCCc2ccccc2)CC1)N(Cc1ccccc1)c1ccccc1 22925753 DKXHNCOJPUVDIZ-UHFFFAOYSA-N 427.592 4.470 0 1 IIAF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@H](C2)N3Cc2ccoc2)c2cnccn2)cc1 28372474 GJWYONVIVIVPRK-ZRZAMGCNSA-N 428.536 4.448 0 1 IIAF CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2 28530647 MTOLJUPHQKMSMQ-SRUWGHPBSA-N 441.934 4.326 0 1 IIAF COc1ccccc1CN1C[C@@]2(CC(C)(C)Oc3ccc(Br)cc32)OCC1=O 40848769 OLVWHMFDVSGFGX-JOCHJYFZSA-N 446.341 4.273 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 82199915 NHOKWYCIZYZDHK-XWNLCQGESA-N 441.399 4.405 0 1 IIAF C[C@@H]1CNc2c(NCc3ccsc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82211410 VDVSZWGUWVGRQB-LLVKDONJSA-N 437.352 4.025 0 1 IIAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 88261163 SZVZDVDVQWZJRP-DNQXCXABSA-N 447.044 4.202 0 1 IIAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(Cc2ccccc2Cl)CC1 95796187 YFIUIDDMASQDMF-NRFANRHFSA-N 439.987 4.011 0 1 IIAF O=S(=O)(c1ccccc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95877484 HHTOKPVZDSNKQQ-VEXUSMLFSA-N 438.524 4.031 0 1 IIAF O[C@]1(c2cccc(COc3ccc4c(-c5ccoc5)cncc4c3)n2)C[C@@H]2CO[C@@H](C1)O2 100014581 PWOBQFFALARCEM-NIJXNBFTSA-N 430.460 4.192 0 1 IIAF C[C@@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(O)no1)C(=O)O 140950240 PQBHIPADCOQVIZ-UGSOOPFHSA-N 428.872 4.153 0 1 IIAF C[C@H]1CCCCN1CCCNCCc1ccc(CCNCCCN2CCCC[C@@H]2C)cc1 143751502 IWKUBIIXXOUKOQ-UIOOFZCWSA-N 442.736 4.480 0 1 IIAF Cc1ccc(F)c(Oc2ccc(S(C)(=O)=O)cc2-c2cn(C)c(=O)c3[nH]ccc23)c1 146339882 LKNFPRWDLAYZTE-UHFFFAOYSA-N 426.469 4.177 0 1 IIAF COCC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1 165702732 HAAQQMVUJNBTOV-QPBQURJRSA-N 440.584 4.474 0 1 IIAF COc1ccc(OC)c(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1 203003785 ABZNUKZAFPSGIR-UHFFFAOYSA-N 431.294 4.344 0 1 IIAF CC[C@@H]1c2ccc(OC)c3c2[C@@]24CCN(C)[C@H]1[C@]21C=C[C@@](OC)([C@@H](C(C)(C)O)C1)[C@@]4(C)O3 504507107 CQJSMSATJDJBEL-QFSWIGPGSA-N 439.596 4.028 0 1 IIAF biogenic CCS(=O)(=O)c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587002702 YNRVHFNBNIYLTN-ZZXKWVIFSA-N 449.326 4.061 0 1 IIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)COC)c(=O)c3ccccc23)c(O)c1 587660352 DKUHKRSZVBSHKT-UHFFFAOYSA-N 437.540 4.462 0 1 IIAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cccc(F)c21 587740981 ZUUZWWYKHSIQBP-FIKIJFGZSA-N 449.295 4.314 0 1 IIAF COC(=O)c1cnc(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)nc1C(F)(F)F 587861642 WCYZOLCMPMQODA-UHFFFAOYSA-N 446.307 4.162 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cnn2c1N[C@H](C)C[C@@H]2C(F)(F)F 587870658 FZHJDDSPQIPFLN-BDJLRTHQSA-N 437.397 4.280 0 1 IIAF C[C@H]1CCc2cc(C(=O)N(C)Cc3ccc(F)cc3)ccc2N1C(=O)c1ccc(O)cc1O 653667301 NMNWEMCMDINIHC-INIZCTEOSA-N 448.494 4.491 0 1 IIAF COc1cc(OC)c([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1Br 962623654 LLNXMHVVFAYXSF-QKVFXAPYSA-N 436.346 4.449 0 1 IIAF COc1cccc([C@]2(c3ccccc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n1 962661906 IHPRLTRZWLVMGB-SXOMAYOGSA-N 439.515 4.029 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3c(F)cc(Br)cc3F)N12 962669968 QQEHDXYTOQYGET-NQIIRXRSSA-N 447.279 4.464 0 1 IIAF C[C@]1(c2ccc(C(=O)C(F)(F)F)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962961368 GPHSPSRMPJABQZ-SCLBCKFNSA-N 433.760 4.226 0 1 IIAF COc1cccc2cc3c(nc12)[C@@](c1ccc(Br)cc1)(c1ncco1)NCC3 963044811 DAMJPSQCTMIDBA-QFIPXVFZSA-N 436.309 4.432 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2coc3cc(F)ccc3c2=O)N1 963179824 ZYEISIWTOKIKGB-DYVFJYSZSA-N 441.764 4.293 0 1 IIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@H]2C(=O)OC[C@H]21 1772614652 CPWWDPPCMWGHIK-NXVBGXGWSA-N 434.573 4.293 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@H]3c3ccc(F)cc3)C2)n1C 1772651526 XRDPJIJIWYVCKW-PGRDOPGGSA-N 427.549 4.279 0 1 IIAF Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12 1857543260 TUCHTTDWMYZUFS-UHFFFAOYSA-N 445.447 4.045 0 1 IIAF COc1ccc(C(=O)Nc2cccc(-c3cc(=O)c4c(O)c(OC)c(OC)cc4o3)c2)cc1 1857570508 ACLWIEYDIDOCFZ-UHFFFAOYSA-N 447.443 4.444 0 1 IIAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@H](C)[C@H]2[C@H]1O 2356376452 SRFOQZUHHOLZKN-RPSFJRQBSA-N 445.579 4.054 0 1 IIAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@H]1O 2356428555 PLOMOPYTWRTKLB-UQUMJBAASA-N 446.625 4.157 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)NCCN(CC)CC 4310602 BOQYWHCASMPPRA-DHIUTWEWSA-N 433.593 4.176 0 1 IIAF COc1ccc([C@H]2[C@@H](C(=O)N3CCOCC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 9776177 BBEZFGQDGSODMT-DQEYMECFSA-N 448.563 4.167 0 1 IIAF CCCCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 13382846 SFRPDRJJDGZBBN-SANMLTNESA-N 446.503 4.211 0 1 IIAF biogenic O[C@H](c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1 13473855 UGKMIYGDPWUKLG-HXUWFJFHSA-N 439.312 4.418 0 1 IIAF Fc1ccc(CCN2CCN(c3ncnc4c3[nH]c3cccc(Cl)c34)CC2)cc1F 13559656 CMSDBAJZSYLKFD-UHFFFAOYSA-N 427.886 4.407 0 1 IIAF CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)C(=O)c2ccccc2)cc1 13828011 NQZBOEGYUSESCP-UHFFFAOYSA-N 425.916 4.241 0 1 IIAF O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1 29127736 BQHHJAOVGQMBIV-NRFANRHFSA-N 445.548 4.075 0 1 IIAF Cc1cnc(Nc2ccccc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 45284641 JBFYCFLBEYQHNC-OAQYLSRUSA-N 431.471 4.126 0 1 IIAF Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1)N(C(=O)[C@@H]1CCC(=O)N1)c1ccccc1 82055886 QQVCTFVSUFDGLP-DHLKQENFSA-N 441.531 4.295 0 1 IIAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NCc3ccccc3C)ncnc21 82180161 VOCROGMAUVXPOS-UHFFFAOYSA-N 434.931 4.203 0 1 IIAF COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)CN(CCc1ccccc1)C2 84604853 LTDFOLOHMQTICY-UHFFFAOYSA-N 447.487 4.387 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@@H](CCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2 95585376 OPBAUMOQWYRIST-UWJYYQICSA-N 438.568 4.365 0 1 IIAF C/C=C/c1ccc([C@@H]2[C@H]3CN(C(=O)Nc4ccc(OC)cc4)CCCCN3[C@H]2CO)cc1 95605191 RZMBMSVRIOKJNG-PUDUKCIHSA-N 435.568 4.185 0 1 IIAF O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 103245453 SEHBVNRQCWRZBL-GIDUJCDVSA-N 429.495 4.440 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N3CC[C@@H](N)C3)no2)cc1C#N 198845839 AHJFTYAPMAQGIJ-XMSQKQJNSA-N 429.524 4.083 0 1 IIAF CC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)o3)cc2)CC1 198851903 UGAOGVMCBWQADQ-UHFFFAOYSA-N 430.448 4.361 0 1 IIAF O=C(Nc1cn2nc(-c3cn(C4CC4)nc3-c3ccc(F)cc3)ccc2n1)c1ccncc1 219998366 KARTVQPXVVGQCM-UHFFFAOYSA-N 439.454 4.381 0 1 IIAF O=C1C[C@H](Cc2nc3cc(C(F)(F)F)cnc3[nH]2)c2c(Br)cccc2O1 587003542 LRMOXZITCXOXDO-QMMMGPOBSA-N 426.192 4.375 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc4c(cc3[nH]1)OCCO4)N2 587030958 KHRZVKYWYBBBML-FNQVVVRFSA-N 428.539 4.461 0 1 IIAF O=S(=O)(c1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2c1)N1CCOCC1 587152696 DBDDZUJWEOMAIB-UHFFFAOYSA-N 437.496 4.057 0 1 IIAF CN(C)CCOc1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1 587153938 FRWIZCZODWUZCV-UHFFFAOYSA-N 448.498 4.327 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2nccc(Br)c2[nH]1 587180161 DDGVUVRYTSJABI-ZETCQYMHSA-N 446.090 4.160 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2cccc(C(F)(F)F)c2[nH]1 587180222 LAMVOFINQDYYCL-UHFFFAOYSA-N 433.171 4.444 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc(-c5c(N)cccc5C(=O)O)[nH]c4c3)o2)cc1 587251061 XFSCZFBDPPCCHN-UHFFFAOYSA-N 427.420 4.236 0 1 IIAF C[C@]1(c2cc(N3CCOCC3)ccc2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342990 IURAXBOGFMBGRP-AOYPEHQESA-N 448.494 4.224 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](Cc2c[nH]c3ccccc23)(C(=O)O)[C@H]1c1ccc(F)cc1 587345403 IYCMUORKKFCDNF-WIOPSUGQSA-N 431.419 4.438 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)([C@H](C)Oc1ccc4c5c(c(=O)oc4c1)CCC5)[C@@H](C2)C3=O 587450036 CPFZVYIWCFNOBO-IJJUPJSKSA-N 432.472 4.264 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1c(I)cnn1CC)CC2=O 587469604 AYZUHRDCDUHVCJ-SFHVURJKSA-N 440.281 4.046 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc1ccncc1)CC2=O 587470022 KRIDLDGUUJQXFM-HTAPYJJXSA-N 440.540 4.457 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccccc1 587481033 LYEBTRMUOMSATF-CLJLJLNGSA-N 446.455 4.477 0 1 IIAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1O[C@@H](C)C(=O)O 587521744 JXTXYAQDIZYRDC-DJJJIMSYSA-N 426.465 4.141 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CO)c1ccc(Br)cc1 587547277 QBTCNSGPQSUNPV-WIYYLYMNSA-N 427.250 4.004 0 1 IIAF CC(C)(C)OC(=O)N1CCC(F)([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587552802 BZBRAADCXOVZSJ-NQIIRXRSSA-N 443.471 4.462 0 1 IIAF CC(=O)Oc1cc(OC(C)=O)cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587601501 SKWWQQPGUFLYCA-RCZVLFRGSA-N 448.427 4.120 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cccc(C(F)(F)F)c12 587710055 BNNZLIKRLUQZJS-CQLKUDPESA-N 429.211 4.337 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OC)c(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587725348 PWFUTXDZVWIOLA-BIBXISHDSA-N 440.284 4.077 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805462 FNMMIEQBPHABDT-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CSc2nnnn2-c2ccccc2)N1 587842832 GQMMJUKNAAOIRE-HXPMCKFVSA-N 448.365 4.106 0 1 IIAF COC(=O)C1CCN(c2nc(Cl)c([C@@H]3c4ccc(F)cc4C[C@@H]4CCCN43)s2)CC1 963096308 DGJGPTLYOYGUBN-WMZOPIPTSA-N 449.979 4.435 0 1 IIAF Cc1cc(C)c2c(c1)[C@]1(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)[C@H](N)CC2 963186631 QVNUAIBOZWYJRR-FVJLSDCUSA-N 438.877 4.092 0 1 IIAF CC=Cc1cc(OC)c(O[C@@H](C)[C@H](O)c2cc(OC)c(OC)c(OC(C)=O)c2)c(OC)c1 2356396077 AEHVJHNZMATJKQ-FPTDNZKUSA-N 446.496 4.180 0 1 IIAF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC=C2[C@@H]3[C@H](O)[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356529041 RAPOCBSGSDLPRY-UOWNKKPKSA-N 446.672 4.467 0 1 IIAF CN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)C1CN(C(c2ccccc2)c2ccccc2)C1 2356761795 CITUMNNQLWFKLD-AOYPEHQESA-N 431.624 4.431 0 1 IIAF COc1ccc(CCCCNC(=O)c2ccccc2CNCCc2ccc(O)cc2)cc1 13589118 GEJLRASOQVACGU-UHFFFAOYSA-N 432.564 4.486 0 1 IIAF CC(C)N(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 27316004 BURVGJIKOGMXFM-LJQANCHMSA-N 425.510 4.016 0 1 IIAF CCC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 45351387 MARMXCQGYBWSGI-UHFFFAOYSA-N 439.523 4.038 0 1 IIAF CCN(C[C@@H]1CCCCN1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 59901502 SPLGNRMTSUZTQG-ZDUSSCGKSA-N 442.400 4.173 0 1 IIAF CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074352 XJSSLJKHAVWGPX-HXUWFJFHSA-N 437.565 4.042 0 1 IIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@@H]3C[C@@H](S(=O)(=O)c4ccccc4)[C@@H]2O3)cc1 101414058 RQYOIHIYDAQOSD-FBLLAGFSSA-N 434.513 4.325 0 1 IIAF O=C1COc2ccccc2N1Cc1ccc2cc3c(cc2n1)C[C@@]1(CNc2ncccc21)C3 169703596 NHKORSPDGIRXHE-HHHXNRCGSA-N 434.499 4.018 0 1 IIAF c1cc2c3cnc(Nc4ccc(NC[C@H]5CCNC5)cn4)nc3n(C3CCCC3)c2cn1 169706642 AADALVDVXCAFCH-INIZCTEOSA-N 428.544 4.255 0 1 IIAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]314 195313635 NYZTYOCWQZDJNH-FFKLUIFGSA-N 443.587 4.469 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 205473703 BJDQQOUROBDUBI-GYDRKIPBSA-N 442.600 4.480 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1[C@H](O)C[C@@H]2[C@@](C)(CC[C@H](C)CC(=O)O)[C@H](C)CC[C@@]2(C)[C@@]1(C)O 238775175 SLLFJZSGGGXBNN-GBTKYEKCSA-N 438.605 4.330 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 299884452 TVHZONBQYFRHNB-ZQBYOIRZSA-N 438.330 4.291 0 1 IIAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3c(Cl)ncnc3[nH]2)c1C=O 586967705 DHTJJJRXRKXQBQ-UHFFFAOYSA-N 433.324 4.318 0 1 IIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cnc(Cl)[nH]c-3n2)c1C 587165561 DCPXGYCGPYCLSJ-UHFFFAOYSA-N 427.867 4.293 0 1 IIAF Brc1nccc2nc(/C=C/c3cccc(I)c3)[nH]c12 587183734 HVRICVMHAWBZMI-SNAWJCMRSA-N 426.055 4.495 0 1 IIAF CN(C)C(=O)c1ccc2nc(-c3ccc(CNC(=O)OC(C)(C)C)nc3C3CC3)[nH]c2c1 587229269 CZOOIPCZBJMVKP-UHFFFAOYSA-N 435.528 4.229 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc(C(=O)O)cc1)(c1cc(OC)ccc1OC)[C@@H](C2)C3=O 587444811 VFICHRWHCKZXSP-FNZWTVRRSA-N 446.455 4.102 0 1 IIAF COc1ccc(Br)c2c1NC(=O)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587495532 DRPVBRBAXBTFRH-NRFANRHFSA-N 428.282 4.149 0 1 IIAF COc1ccc2c(c1)[C@@]1(C=CN2C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186347 SSNSUXKCSLSFNC-FOIQADDNSA-N 438.833 4.173 0 1 IIAF COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4c(c3)C(=O)C(=O)N4)cc1)CC2 1857618794 RMGZONDXAJKRGF-UHFFFAOYSA-N 428.488 4.064 0 1 IIAF COc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3)ccc1C1CCN(C)CC1 1911578519 ISMKKQKCXBUDNK-UHFFFAOYSA-N 444.539 4.372 0 1 IIAF COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)O[C@@H](C(C)C)[C@H]4OC)cc1OC 2356655645 JTDVXZLRFWLDTN-GMAHTHKFSA-N 442.464 4.296 0 1 IIAF CN1C(=O)c2c(C(=O)Nc3ccc(Oc4ccncc4)cc3)[nH]c(-c3ccccc3)c2C1=O 199392681 CDNKDQDOBMCLIP-UHFFFAOYSA-N 438.443 4.347 0 3 IIAF COc1cc([C@@H]2Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c3O[C@H]2OC)ccc1O 5833626 WKUUJSDDFDURKI-UKILVPOCSA-N 448.427 4.365 0 1 IIAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1F 13609691 JZCXQHIICPFYHI-QHCPKHFHSA-N 447.485 4.012 0 1 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCC(=O)O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 27998683 MFQHTFQCIWJSSC-JTPNTKCXSA-N 440.602 4.165 0 1 IIAF CC(C)(C[C@](O)(Cc1ccccn1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 28526281 OSHWKQSKIVSROR-AREMUKBSSA-N 430.504 4.032 0 1 IIAF CCOc1cccc2c1C(=O)N(Cc1cc(Cl)ccc1NC(=O)c1ccccn1)C2=O 28948850 GYFJSDOHDHLNJB-UHFFFAOYSA-N 435.867 4.182 0 1 IIAF C[C@]12CC[C@H](OC(=O)CCN3CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12 35805441 KAKVHSSQEBAXOC-RTBOGHNYSA-N 431.617 4.232 0 1 IIAF biogenic c1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc23)cc1 71316295 BILUVSXSPJVCMC-UHFFFAOYSA-N 449.518 4.458 0 1 IIAF O=C(NC1CC1)c1ccc(OC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F 71332945 RWBWCXVARSSZKV-MGPUTAFESA-N 444.938 4.093 0 1 IIAF CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(OC)cc23)C1 72175775 BDYJNWYUMBMVFE-UHFFFAOYSA-N 434.920 4.311 0 1 IIAF C[C@H](NC(=O)CCN1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccc(Cl)cc1 73222582 UQKBIHMOZPTCPX-INIZCTEOSA-N 439.947 4.232 0 1 IIAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@H](N)CC2 88260976 WCNGGAWHXGIYKS-DNQXCXABSA-N 432.605 4.030 0 1 IIAF CC(C)Cc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2 98208883 JEHITPSPEWPKHP-UHFFFAOYSA-N 433.596 4.105 0 1 IIAF in-vitro O=C(c1ccc(Oc2ncccc2-c2ncnc3nc[nH]c23)cc1)c1nc2ccccc2[nH]1 139292593 QSXBVZZIEFIGNR-UHFFFAOYSA-N 433.431 4.315 0 1 IIAF COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(Nc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@@]314 169372968 UYZGPRUKRASPQG-WELLZUMNSA-N 448.538 4.087 0 1 IIAF CC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC5)c4n3)nc2)CCN1 169706793 AXODIUJQDFIKDJ-UHFFFAOYSA-N 428.544 4.031 0 1 IIAF CC(C)c1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(F)cc1F 198928681 USYKHBHKAMATSI-UHFFFAOYSA-N 437.493 4.166 0 1 IIAF NC(=O)c1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1 204020909 DTTCWHFSSJMYLJ-UHFFFAOYSA-N 432.487 4.465 0 1 IIAF C[C@@H](CC(N)=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc(N)c(Cl)c2)c1F)C1CC1 205799558 HCCMRPDDVVLNER-WVDJIFEKSA-N 438.330 4.250 0 1 IIAF O=C1c2cc(Nc3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1 206195511 MOEVTMQWPUSSSP-UHFFFAOYSA-N 430.386 4.154 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc3nc(C)ccc3c2[nH]1 586939175 YKYWPKLRNDNGHW-IBGZPJMESA-N 426.567 4.192 0 1 IIAF COc1cc(/C=C/c2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc1Br 586977717 QUJJTZMAILLRON-QPJJXVBHSA-N 428.330 4.337 0 1 IIAF COc1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2c1 586978316 NZVZRMFXMMRMAC-LBPRGKRZSA-N 441.123 4.045 0 1 IIAF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6nc(N)ncc6[nH]5)cc4)nc(O)c23)C1 587038797 ROBFKMYXRWKXMF-LLVKDONJSA-N 443.536 4.494 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3cc4cnccc4nc3C(F)(F)F)nc-2[nH]1 587115931 FSFBJULPMVUDMD-UHFFFAOYSA-N 437.385 4.251 0 1 IIAF CCOC(=O)C[C@@]1(c2cc(Br)ccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587422396 DBARIIOFVFTLAP-VFNWGFHPSA-N 449.272 4.193 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(Cc1ccncn1)c1ccc(F)cc1 587572665 TWHFWAZEWYELAS-RDGATRHJSA-N 428.419 4.421 0 1 IIAF CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579770 PHMPGLYQQJPOKK-OFJJYEOVSA-N 425.481 4.417 0 1 IIAF O=C(O)c1ccc([C@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587588042 RMXJCLXVIVKSPI-ATIYNZHBSA-N 439.423 4.391 0 1 IIAF COC(=O)c1ccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587745965 XYVVOOPDSYXISR-XUSGNXJCSA-N 449.320 4.153 0 1 IIAF CCc1ccc([C@]2(CN3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587774846 PNKYORCMGHYFIN-HJPURHCSSA-N 447.392 4.261 0 1 IIAF O=C(NCCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1 653697092 KNFQHLAYHKOJCN-VWLOTQADSA-N 448.998 4.262 0 1 IIAF COc1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1Br 962657314 BEMUGCJBKNTESX-UGKGYDQZSA-N 441.325 4.194 0 1 IIAF Cc1cc(C)c(NC(=O)C[C@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(C)c1 962971272 HOEWXHKIPJQNHB-AOMKIAJQSA-N 436.886 4.386 0 1 IIAF COc1ccc(NC(=O)c2cccc(C[C@@H]3CC(=O)N(c4ccc(C)cc4)C3=O)c2)cc1 1857569552 FLCVRFMYHSMSOL-HXUWFJFHSA-N 428.488 4.378 0 1 IIAF COc1cc2c(c(OC)c1OC)-c1ccc(SC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 1857653236 DAZQFDHKGHFDPN-SFHVURJKSA-N 443.565 4.364 0 1 IIAF COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1C 1911584743 MYOOMAXXNQZCOH-KRWDZBQOSA-N 443.544 4.038 0 1 IIAF C[C@H](CC[C@@H](O)[C@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356322291 NRDKNLGDNLHWHG-KXOMIELQSA-N 436.633 4.229 0 1 IIAF O=C(c1cccs1)N1C[C@@H](n2cc(C3CC3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1 61923026 XLYIKTKCRAYHBJ-GUDVDZBRSA-N 428.945 4.060 0 3 IIAF C[C@@H]1O[C@@H](C2CCCCC2)N(C)[C@H]2C[C@H]3c4cc(N5CCOCC5)ccc4CCN3C[C@@H]12 203467186 LCTGNSSEMVMDOC-UVUUWJHSSA-N 439.644 4.068 0 3 IIAF Oc1nc2ccc(N3CCC(O)(Cc4ccccc4)CC3)nc2nc1Cc1ccc(F)cc1 766687 BKZNKRSCVHTHMN-UHFFFAOYSA-N 444.510 4.034 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1 772137 LBKAGXRFIYYILL-WPFOTENUSA-N 434.923 4.152 0 1 IIAF COCCNC(=O)c1c(-c2ccccc2F)noc1-c1cc(Br)ccc1F 2483115 HCIPKBQTWAJFDT-UHFFFAOYSA-N 437.240 4.426 0 1 IIAF CC1CC(=O)N(Cc2cccc(CN3CCN(c4ccccc4OC(C)C)CC3)c2)C(=O)C1 3804298 OKLHVQWFAGJSBO-UHFFFAOYSA-N 449.595 4.081 0 1 IIAF O=C(Cc1ccccc1)OC[C@]1(CO)C/C(=C/c2ccc(-c3ccccc3)cc2)C(=O)O1 26973423 NQXNUOQICQQFNY-KLKBWYFJSA-N 428.484 4.201 0 1 IIAF O=C(O)c1cccc([C@H](SCCNS(=O)(=O)c2ccccc2)c2ccccc2)c1 27089851 RRGAYLJKOVZESE-OAQYLSRUSA-N 427.547 4.186 0 1 IIAF O=C1[C@H]2N=C(c3ccccc3Cl)N(c3ccc(Cl)cc3)[C@@H]2N=CN1CC(F)(F)F 28568465 BBUPTNCPDJNCQD-RDJZCZTQSA-N 441.240 4.388 0 1 IIAF CCCc1nc2c(C)ccnc2n1Cc1ccc(O[C@H](c2ccccc2)c2nnn[nH]2)cc1 29333015 RXTYRHGXOZLOIG-HSZRJFAPSA-N 439.523 4.422 0 1 IIAF COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 40919110 QXJLSBOOUJWBFB-YQJFHSMKSA-N 442.928 4.024 0 1 IIAF C[C@@H]1c2c[nH]nc2-c2ccc(OC(=O)N(C)C)cc2N1S(=O)(=O)c1ccc(Cl)cc1 45283630 HTTOXZJKANWEOE-GFCCVEGCSA-N 446.916 4.060 0 1 IIAF COc1cccc(Nc2nccc(N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)n2)c1 84635111 MUGOITOAQXBNHB-FQEVSTJZSA-N 431.540 4.070 0 1 IIAF C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1n[nH]c2c3cc(F)ccc3nc-2n1 101523618 BOLQQNYEKNNMDI-NSHDSACASA-N 425.464 4.196 0 1 IIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(N2CCCC2)[nH]c1C 219078968 URTSNRCOMIOYRW-UHFFFAOYSA-N 425.536 4.405 0 1 IIAF C[C@H]1CN[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 257791953 ZPTJKUUQUDRHTL-LLLFLXTHSA-N 430.677 4.304 0 1 IIAF OCCSc1nc(-c2ccnc(N[C@H]3CC[C@H](O)CC3)c2)c(-c2ccc(F)cc2)[nH]1 261120778 JMQNHGKKBOQGNS-IYARVYRRSA-N 428.533 4.078 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(F)cc(F)c2[nH]1 586939180 YLMXXVZOWDHFHA-OAHLLOKOSA-N 425.526 4.231 0 1 IIAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)cc1 586947873 HNFJQMYXGLTPPF-UHFFFAOYSA-N 434.390 4.429 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)([C@H](C)N1C(=O)c3ccccc3C1=O)O2 587390059 FQGDGPZZYOFBKL-YHAMSUFESA-N 426.472 4.123 0 1 IIAF CCOC(=O)c1nn(C(C)(C)C)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582771 QVWGDRPEFNWHJI-XMSQKQJNSA-N 436.464 4.223 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn(CC(=O)O)c3ccccc23)N1 587759426 TVOIQVMMEGYVCC-XUSGNXJCSA-N 431.305 4.425 0 1 IIAF CCOC(=O)c1ccc([C@@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962907086 SHMDOLRAVUZWTN-BKMJKUGQSA-N 433.479 4.088 0 1 IIAF COc1cc([C@@]2(C)c3c(F)cccc3C[C@H]3CCCN32)ccc1S(=O)(=O)C(F)F 963098645 IVUYEKODIQUKBG-VFNWGFHPSA-N 425.472 4.115 0 1 IIAF COc1ccccc1C(=O)C[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963167298 DVKRMTDCTMWLQO-OXQOHEQNSA-N 441.833 4.455 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NC[C@H]1CCOC1)CC3 1772631750 LFEXCABSWQPGCF-WIYYLYMNSA-N 445.588 4.143 0 1 IIAF COC(C)(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@]2(C)CCC[C@@]1(C)COC(=O)CCC(=O)O 2356402803 RFNXGDFVPBQODH-KYXKYNKESA-N 432.557 4.477 0 1 IIAF COc1cc(CCC(=O)C[C@H](O)CCc2ccc(O)c(OC)c2CC(C)C)ccc1O 2356659559 IWAVOXRPSQYKMY-HXUWFJFHSA-N 430.541 4.199 0 1 IIAF COc1cc(O)c([C@@H](CC(=O)N2CCC[C@@H](C)C2)c2ccc(N(C)C)cc2)c(OC)c1 13661391 MVFLPQZBOFZKPK-UTKZUKDTSA-N 426.557 4.256 0 3 IIAF C[C@]1(C(=O)NCc2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61908642 MKVRTQJMPPVDPJ-HXUWFJFHSA-N 425.743 4.497 0 3 IIAF CCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 1595472 LJJCOBKMOMCHQB-IBGZPJMESA-N 440.540 4.075 0 1 IIAF biogenic O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccc(F)cc1 2972070 DGCQADYHASMQEE-UHFFFAOYSA-N 448.475 4.288 0 1 IIAF O=c1c(C(c2ccc(O)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 5835069 QKTZQXBYQAXPDG-UHFFFAOYSA-N 428.396 4.196 0 1 IIAF COc1ccc(C(=O)N[C@@H](C)c2ccccc2Cl)cc1OC1CCN(C(C)=O)CC1 12578882 KRCWOEQAKHSZDV-HNNXBMFYSA-N 430.932 4.229 0 1 IIAF COc1cc(OC)nc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)n1 13782435 DMDOZLAWJSQBRQ-UHFFFAOYSA-N 427.526 4.160 0 1 IIAF CCN1CCC[C@H](Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)C1 29568260 PWUCKHFRYSYFNL-ZETCQYMHSA-N 442.005 4.421 0 1 IIAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@@H]1c1ccc(Cl)cc1 40866942 VVIMIJNYMBJIDL-RTBURBONSA-N 439.968 4.291 0 1 IIAF COc1cccc2c1O[C@H](c1ccc(OCCCN3CCCCC3)cc1)[C@@H](C)S2(=O)=O 43017668 DVRYVDLSLSFVCU-JPYJTQIMSA-N 445.581 4.246 0 1 IIAF NC(=O)c1c(-c2ccc(NCc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N 45375263 CBUIJJDECJBHIY-UHFFFAOYSA-N 446.457 4.484 0 1 IIAF O=C(Nc1ccc(F)nc1)[C@@H]1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 58582182 GXSZHKDAZDOAIT-HZPDHXFCSA-N 446.490 4.130 0 1 IIAF O=C([C@H]1[C@@H](c2ccccc2)CCN1C(=O)c1ccc(Br)cc1)N1CCCCC1 72175998 HRFDDWAJISMQHN-NHCUHLMSSA-N 441.369 4.460 0 1 IIAF CCN1CCN(c2nc(NCCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82129899 RQEKBWYWWGDXSU-UHFFFAOYSA-N 449.599 4.224 0 1 IIAF COc1cc2nc(NCCCn3ccnc3)nc(NCc3ccc(C)cc3)c2cc1OC 82130609 UAABFJMPNQAWJY-UHFFFAOYSA-N 432.528 4.266 0 1 IIAF CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 82149816 WEGUJSFAXMHLLX-UHFFFAOYSA-N 441.575 4.384 0 1 IIAF O=C(c1ccc2c(c1)OCO2)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3)ccc1N[C@H]2CO 95877724 GOPAEMMLDRHIFQ-JTJYXVOQSA-N 428.488 4.072 0 1 IIAF O=C(Nc1ccc(Br)cc1)[C@H]1C(=O)N[C@]23CCCC[C@@H]2[C@@H]1c1ccccc1O3 100901380 PVKFLVAXFFRBMI-ONZODILHSA-N 441.325 4.196 0 1 IIAF C[C@@H]1CN(Cc2c[nH]nc2-c2ccnc3[nH]ccc23)CCN1c1ccc(C(F)(F)F)cn1 115171617 NJDQBNXPAKWUAM-CQSZACIVSA-N 441.461 4.078 0 1 IIAF C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 118924687 XJZGNVBLVFOSKJ-MWZFNLIGSA-N 436.677 4.383 0 1 IIAF Nc1cc(F)c(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@@H]1CCC[C@H](N)C1 140231591 IUBIAVFVWYAABB-OLZOCXBDSA-N 441.457 4.380 0 1 IIAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)Cc1ccccn1)CC2 144088392 HHNKMTXCMYQPNE-UHFFFAOYSA-N 448.494 4.041 0 1 IIAF O=Cc1c(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nn2ccccc12 149853140 NCIZVSJVBWAJQR-UHFFFAOYSA-N 447.366 4.435 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C/C=C/I 169306511 NHXMCNVSIJECMD-WZRRTGKSSA-N 445.728 4.398 0 1 IIAF Cc1cccnc1NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 169704118 XWDLDVQSUXONBG-LJQANCHMSA-N 434.450 4.305 0 1 IIAF COc1cc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc([N+](=O)[O-])c1 203007944 JSOMSGMBAHANRJ-UHFFFAOYSA-N 446.265 4.244 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccnc(Br)c2[nH]1 586938329 QGEKAEUWLYIGDT-CYBMUJFWSA-N 443.754 4.049 0 1 IIAF CCOC(=O)c1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587002476 GPPSVKPPWCSZSH-GFCCVEGCSA-N 429.270 4.138 0 1 IIAF Clc1nccnc1N1CCC(c2nc3c(Br)cnc(Cl)c3[nH]2)CC1 587084625 FPPHCMWMXBAGFB-UHFFFAOYSA-N 428.121 4.201 0 1 IIAF O=C1c2ccc(O)cc2O[C@](c2ccc(Cl)c(Cl)c2)(C(O)O)[C@H]1c1ccc(F)cc1 587326353 LEBHYRGKDCJREU-UGKGYDQZSA-N 449.261 4.403 0 1 IIAF COc1ccc([C@@]2(CC3C(=O)CC(C)(C)CC3=O)CC(=O)c3cc(C)cc(N)c3O2)cc1 587402255 BANNCVXFRPRYRZ-AREMUKBSSA-N 435.520 4.411 0 1 IIAF O=C(CN1CCC([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1)OCc1ccccc1 587515558 UXIDZZNIZZQXKO-VWLOTQADSA-N 433.548 4.355 0 1 IIAF COC(OC)c1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccnc1Cl 587552250 PCWJIPNCUFOXRT-PXNSSMCTSA-N 427.840 4.435 0 1 IIAF C[C@H](Nc1nc2ccccc2s1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660825 HEYMSVWPODBNRU-AWEZNQCLSA-N 444.491 4.953 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3ccc4c(c3)OCCO4)c(=O)c3ccccc23)c(O)c1 587665985 VVYBHFVNSCJNDM-UHFFFAOYSA-N 443.503 4.376 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=S)NCCC(C)C)c(=O)c3ccccc23)c(O)c1 587671230 UKEIWTGVDXYEJE-UHFFFAOYSA-N 438.597 4.384 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(OC)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587725483 QJTSSQDBAJJIRR-YBTHPKLGSA-N 440.284 4.077 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)ccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587731321 LIBJHZWZYOWDAV-PRWKNARSSA-N 440.284 4.077 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2(CN3CCOCC3)CCCCC2)N1 587770574 DEFUBLHZRZHRLN-QRWLVFNGSA-N 425.386 4.446 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)[C@H]1COC[C@H]2CN(Cc2ccccc2)C1 587777032 YSADKAXRKBPTGO-ATZDWAIDSA-N 445.376 4.096 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N3CCC(O)CC3)s2)N1 587848409 OHPRAONJJALYDZ-JEOXALJRSA-N 425.367 4.234 0 1 IIAF NC(=S)CCC1([C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)CCCCC1 962643714 VUEDZTUHCSRSCE-SUMWQHHRSA-N 430.492 4.242 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(C(C)(C)C)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962645766 YEGRYRVRZYXKBS-CUNXSJBXSA-N 434.580 4.197 0 1 IIAF COC(=O)c1nc(C)sc1[C@@]1(c2cccs2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963613627 VCUNQFXIWRAEDA-YTEVENLXSA-N 444.578 4.143 0 1 IIAF Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](CO)CF)c12 1772641314 PSXVIVAKRNWDRE-INIZCTEOSA-N 448.495 4.033 0 1 IIAF O=C(c1cnn(-c2nc(O)c3sccc3n2)c1)N1CCC(c2c[nH]c3ccccc23)CC1 1857598630 QOCFUCTVDZQPNO-UHFFFAOYSA-N 444.520 4.084 0 1 IIAF O[C@H]1C[C@@H](c2nc(Cc3ccc(F)cc3Cl)no2)N(Cc2c[nH]c3ccccc23)C1 2356687841 CNNBUXXRFMCVEX-JXFKEZNVSA-N 426.879 4.242 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)NC[C@@H](O)c1ccccc1 771718 NXMKYMDDLSWRGD-UNWVZKJWSA-N 436.533 4.088 0 1 IIAF O=C1CN(c2ccc(Oc3ccccc3)cc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1 13763628 LWUMMNLZZYPGQS-UHFFFAOYSA-N 442.880 4.290 0 1 IIAF CC(C)c1c(OC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)nc2ccccc12 13824741 WFJBUGLKYOMEIA-MSOLQXFVSA-N 427.472 4.130 0 1 IIAF in-vitro COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OCCN(C)C 26570446 WKGDJVQGCMFBLM-FGZHOGPDSA-N 439.600 4.487 0 1 IIAF COc1cc(Nc2nc(-c3cccnc3Oc3cc(OC)cc(OC)c3)n[nH]2)cc(OC)c1 28564338 QXWUJRQPJFXTHA-UHFFFAOYSA-N 449.467 4.437 0 1 IIAF O=C(NCCc1ccccc1)c1ccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)cc1 28645519 MFPLVKCDUSQJLT-UHFFFAOYSA-N 436.515 4.002 0 1 IIAF CN1CCN([C@H](CN2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 28646123 IBLBPEMZQKEEHM-MUUNZHRXSA-N 446.614 4.085 0 1 IIAF CC(C)=CC[C@@]12Oc3cc(O)ccc3[C@@]1(O)Oc1c3c(cc(O)c1C2=O)OC(C)(C)C=C3 34275446 MHRZMNXTSUHNDN-LOSJGSFVSA-N 436.460 4.190 0 1 IIAF biogenic Cc1ccc([C@H]2[C@@H](C)C(=O)[C@H](C)[C@H](c3ccc(C)cc3)N2C(=O)CN2CCN(C)CC2)cc1 40407110 NDOADIZTFOOQTN-IKAXQFJBSA-N 447.623 4.017 0 1 IIAF O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 45369173 OJNRZLKTSXCFIM-UHFFFAOYSA-N 444.740 4.258 0 1 IIAF CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]1c1cccc(OCc2ccccc2)c1 66262147 HQDJBKXROIDRAB-RUZDIDTESA-N 448.544 4.367 0 1 IIAF Cc1cc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)[nH]n1 72103677 VRXSNDMOTKAISC-NRFANRHFSA-N 443.473 4.116 0 1 IIAF CCN1CCN(c2nc(NCc3ccccc3Cl)c3cc(OC)c(OC)cc3n2)CC1 82132137 NOUKZIVHNXDRPI-UHFFFAOYSA-N 441.963 4.054 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2ccoc2)nc2c(NCCc3ccccc3F)ncnc21 82180754 IRDQWFFJKVUIHF-LJQANCHMSA-N 434.519 4.364 0 1 IIAF Cc1ccc2c(C(=O)N[C@H]3N=C(c4ccccc4F)c4ccccc4NC3=O)c[nH]c2c1 89455157 AOJWMZTZYVWUKG-HSZRJFAPSA-N 426.451 4.161 0 1 IIAF CCn1c(=O)n([C@@H]2CCN(C[C@H]3CCCCC34CCCC4)C[C@H]2CO)c2ccccc21 96900233 HSUWLRQQCMCITA-BHDDXSALSA-N 425.617 4.429 0 1 IIAF CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](F)C2)cc1 118256638 CORNVINGMHRIIQ-CWVNLOTRSA-N 444.355 4.486 0 1 IIAF Cc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1 139919903 CWGGGQJAKKQODI-UHFFFAOYSA-N 426.402 4.451 0 1 IIAF O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 215283507 RTJCRZWNBVUVNL-XCVCLJGOSA-N 433.733 4.100 0 1 IIAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ccc(I)cc2[nH]1 586918733 ZYFOBEPDAZECPB-KUHUBIRLSA-N 432.261 4.384 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1 586949151 RRQTYMAMRFQFNE-UHFFFAOYSA-N 433.415 4.100 0 1 IIAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cccc(I)c2[nH]1 586963390 MOGWQJUOPGBJDW-NSHDSACASA-N 426.283 4.215 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1 587048724 MBKKEBSMSVNWDS-VOTSOKGWSA-N 444.850 4.444 0 1 IIAF O=C1C[C@@H](c2nc3c(Cl)c(Br)cnc3[nH]2)CN1Cc1ccc(F)cc1F 587149608 NTODWURIRIEPGB-SECBINFHSA-N 441.663 4.168 0 1 IIAF CS(=O)(=O)c1ccc(-c2nc3cccc4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1 587209411 PGNOXAVFFAFSKG-UHFFFAOYSA-N 443.480 4.144 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(F)cc1)(c1cccc(S(C)(=O)=O)c1)O2 587383323 AUUQYARZMDHKOZ-QHCPKHFHSA-N 425.481 4.029 0 1 IIAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1-c1ccc(F)cc1 587574426 ZTVIZZQFEDCMSX-HYBUGGRVSA-N 431.423 4.297 0 1 IIAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Br)cn1 587683513 NQWQLLMOMXHRPM-BCTVWOGZSA-N 430.115 4.378 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OC(=O)c3ccnn3C)cc2)N1 587760925 QZLOSRAXKCBIKN-ODXCJYRJSA-N 444.304 4.165 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2(CN3CCOCC3)CCCCC2)N1 587770571 DEFUBLHZRZHRLN-FOIQADDNSA-N 425.386 4.446 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(C)(=O)=O)cc1Br 587873433 ZJMWVZZQSQKRBH-UHFFFAOYSA-N 439.306 4.243 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](CC)c3ccc(OC)c(OC)c3)[nH]c2c1 587926036 GOZQDILMYPVXNT-KRWDZBQOSA-N 431.558 4.200 0 1 IIAF O=C1c2cc(O)ccc2O[C@H](c2ccc(O)cc2)[C@]12c1c(F)cccc1C[C@H]1CCCN12 963089275 GOXZGFCOVONMIT-KBEBOQJUSA-N 431.463 4.469 0 1 IIAF O=C(NCc1cncc2ccccc12)N1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1CO 1772625609 ZIGHQCMXWKTBSJ-RBUKOAKNSA-N 445.397 4.018 0 1 IIAF Cc1cc(=O)c(O)c(C(c2ccc(OCc3ccccc3)cc2)c2oc(C)cc(=O)c2O)o1 1857772511 NRCFTXZTBUYJRR-UHFFFAOYSA-N 446.455 4.380 0 1 IIAF CO[C@H]1N(C(C)=O)[C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](NC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]321 2356537501 UZVGFXNDYQNJCY-OPRLBRJISA-N 428.617 4.273 0 1 IIAF CC(=O)N1C[C@@H](CO)[C@@H](N(C)C(=O)Nc2cccc3ccccc23)C[C@H]1c1ccccc1 199737020 XMGQPJBWZOLNDC-TUSQITKMSA-N 431.536 4.274 0 3 IIAF COc1c(C2=COc3cc4c(cc3[C@H]2O)C[C@H](O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2 3979010 SAULPBKVTBPTAH-XZOQPEGZSA-N 436.504 4.421 0 1 IIAF biogenic,in-vitro CCOc1ccccc1C1=NO[C@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4151888 ZVIAFKKIJDSLDZ-XYURVEJXSA-N 437.584 4.367 0 1 IIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@@H](C)C(=O)NCCc3ccccc3)c21 8605320 AKDUBDLAAMSIDK-IBGZPJMESA-N 428.536 4.113 0 1 IIAF O=C(NCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 13559280 DEEZRURXLJCASJ-XMMPIXPASA-N 439.471 4.072 0 1 IIAF CC(C)n1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@@H]3CO)nc21 13834638 IWTZDHWBKOLGBX-CQSZACIVSA-N 435.359 4.287 0 1 IIAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)P(C)(C)=O 27309734 CCKYNXXHXMXDIS-RBUKOAKNSA-N 438.505 4.008 0 1 IIAF Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1cocn1 28572406 ABPKHTIKJVSNLN-UHFFFAOYSA-N 448.426 4.320 0 1 IIAF O=C(O)COc1ccc(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1 29131713 MMVLFLMDZXLYHZ-QHCPKHFHSA-N 440.927 4.413 0 1 IIAF CCOP(=O)(Cc1ccc(-c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1)OCC 29223170 YSLNVVGSRKIVDQ-UHFFFAOYSA-N 432.413 4.373 0 1 IIAF COc1c(-c2ccc3c(c2)CCNC3)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 35090199 LYOJRODQNKBRCL-UHFFFAOYSA-N 437.496 4.112 0 1 IIAF O=C(NN1C(=O)CS[C@@H]1c1ccccc1F)c1cc(-c2ccc(F)cc2F)ccc1O 35920712 UTHJWIWNDNWLSF-JOCHJYFZSA-N 444.434 4.396 0 1 IIAF O=C(NCc1ccccn1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1 36338815 DYLWWKFXSFUWIY-UHFFFAOYSA-N 434.500 4.358 0 1 IIAF CC(C)[C@@]1(c2cc(Br)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O 71342003 IOLVIEWBSVMMFT-NRFANRHFSA-N 441.281 4.075 0 1 IIAF CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)CC(C)C 72119907 USPSQBPAWTZMHP-FQEVSTJZSA-N 440.613 4.181 0 1 IIAF CCCCCNc1ncnc2c1nc(-c1ccc(O)c(OC)c1)n2CCc1ccccn1 82186197 QSDDVSKWXJFYEJ-UHFFFAOYSA-N 432.528 4.447 0 1 IIAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@H]([C@@H]4C[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C)C[C@@H]3C(=O)N2C1 85872148 XZPRQKJVCMRJRU-WINGNTNKSA-N 431.661 4.480 0 1 IIAF biogenic C[C@@H](Nc1c(Nc2ccnc(Nc3ccc(OC(F)(F)F)cc3)n2)c(=O)c1=O)C(C)(C)C 101595865 DYNAFCVVACBSAO-LLVKDONJSA-N 449.433 4.305 0 1 IIAF CCN1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnc6ccccc6c5)nc4c32)CC1 118545532 NQJKIFZOBXFCRQ-UHFFFAOYSA-N 438.535 4.155 0 1 IIAF Cn1c(=O)ccc2c(NC(=O)N[C@@H]3CCOc4cc(OC(F)(F)F)ccc43)cccc21 143458451 VEZBSXNYYUGJGL-MRXNPFEDSA-N 433.386 4.082 0 1 IIAF CC(C)(C)NC(=O)[C@H](c1cncnc1)N(C(=O)c1cnco1)c1ccc(C(C)(C)C)cc1 145279664 PSDPSFJLMBZKIB-FQEVSTJZSA-N 435.528 4.065 0 1 IIAF CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(-c2ccccc2)nn1)C(F)(F)F 169309327 DTZGZVSLTPRQOK-NRFANRHFSA-N 445.397 4.082 0 1 IIAF CC[C@H]1c2ncn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 218532189 RHSLGGDFAHTXIY-AWEZNQCLSA-N 435.837 4.484 0 1 IIAF Cc1c2c(nn1C1CC1)C(=O)N(c1cc(Cl)c(=O)n(C)c1)[C@H]2c1ccc(Cl)cc1 220381128 FTYXFBKWRBABJZ-IBGZPJMESA-N 429.307 4.282 0 1 IIAF COC(=O)Nc1nc2cc([S@](=O)c3c[nH]c4ccc(Br)cc34)ccc2[nH]1 299826936 OKHBZTZRIABGSU-SANMLTNESA-N 433.287 4.152 0 1 IIAF C[C@@H]1CC[C@@H](Oc2cc(-c3ccccc3)ccn2)CN1C(=O)c1ccccc1-n1nccn1 299852229 PDBSVYYBSKJJSG-DENIHFKCSA-N 439.519 4.401 0 1 IIAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)cc(F)cc3[nH]2)cc1 586937992 HYXBWBWWVGGSGZ-JTQLQIEISA-N 426.311 4.208 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3)c1cccc(Cl)c1 587071471 NAFJDJPFYWZOEC-CQSZACIVSA-N 442.903 4.356 0 1 IIAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3nc(Cl)c[nH]c-3n2)c1C 587165881 OKCYAOJHHGWRHB-UHFFFAOYSA-N 427.867 4.293 0 1 IIAF CC[C@]1(C2(C(=O)OC)CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357649 NVMUJSNCXLSNGX-RDPSFJRHSA-N 428.456 4.009 0 1 IIAF Cn1cc(C[C@@H](CNC(=O)OC(C)(C)C)[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cn1 587517320 KVIBLNYASJOQFK-PGRDOPGGSA-N 439.556 4.016 0 1 IIAF O=C(O)C1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587584353 XBUGVUCJWZQXKX-RDGATRHJSA-N 445.471 4.396 0 1 IIAF CCOC(=O)Cc1cccc(CC[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587597204 QAZOVXMDKPGYQX-XUZZJYLKSA-N 432.472 4.461 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN([C@H](C(=O)O)c3ccccc3)CC2)N1 587772300 ZQZZAFYCOYSPDY-XOBRGWDASA-N 447.348 4.239 0 1 IIAF CCOC(=O)[C@@]1(c2c(O)[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587801445 GLVPBDMMIGTFFS-WIUDPPPLSA-N 447.304 4.116 0 1 IIAF Cc1cc(C)c2c(c1)[C@]1(C=C(C(=O)O)O2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587837257 FBQGMZRLPOCMKC-QKVFXAPYSA-N 432.289 4.344 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(/C=C/C(=O)O)=COc1ccccc12 587842986 RIEZQDBDNCQOSR-VLUKGHIQSA-N 430.273 4.283 0 1 IIAF C[C@H](C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1cccc(C(=O)c2ccccc2)c1 1772596914 SWCBFPGZAGDZNP-SFHVURJKSA-N 441.483 4.323 0 1 IIAF C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)NC1=N 1772603312 NGGJLXQTUJENAA-ZWKOTPCHSA-N 445.367 4.355 0 1 IIAF CCS(=O)(=O)Nc1ccc(-c2cc(=O)n3nc(C)c(-c4ccc(Cl)cc4)c3[nH]2)cc1 1857606182 OHNFLWRGHXHXOC-UHFFFAOYSA-N 442.928 4.080 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@@H](O)[C@@H]32)C(C)(C)[C@@H]1OC(=O)[C@H](C)CC 2356512673 BABJNHLPOGNWEL-GBQVJNMOSA-N 434.573 4.170 0 1 IIAF C[C@@]12[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]13C[C@H]1C[C@H]2O[C@@](C)(O1)O3 2356653138 BVIKZDOSWIBQSC-GAVXSFKGSA-N 442.552 4.101 0 1 IIAF Cn1nc(C2CC2)cc1NC(=O)[C@]1(C)CCN1C(=O)c1ccccc1CCc1ccccc1 61925736 BEBMQJQLPOUEAX-MHZLTWQESA-N 442.563 4.326 0 3 IIAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)Nc2cccc(C(C)=O)c2)O3)cc1 61926892 BXIRHEYTBJLKGS-VWLOTQADSA-N 429.476 4.242 0 3 IIAF COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@H]1c1ccc(F)cc1 95601944 QNAYAPDCGCYMEK-SFHVURJKSA-N 449.345 4.467 0 3 IIAF C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)CC(C)(C)c1ccccc1)C(C)(C)C)C(=O)O 13583055 ULMCJZYDVSQQPO-LNNSXMRLSA-N 444.616 4.399 0 1 IIAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccccc1O 27559736 WSUCZJGZHUFDQE-NFCJYOSASA-N 438.612 4.471 0 1 IIAF Cc1cc(N2CCOCC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 28362046 REDUAMKOTCJQNS-UHFFFAOYSA-N 445.441 4.416 0 1 IIAF CS(=O)(=O)c1cc(F)cc2c1c(Cc1ccc(Cl)cc1)c1n2CC[C@H]1CC(=O)O 29053219 CEIPVEDFIAIWGF-ZDUSSCGKSA-N 435.904 4.390 0 1 IIAF Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)C[C@H]1C)O3 58594510 SZQOJBUUZPJIPU-CTNGQTDRSA-N 440.547 4.442 0 1 IIAF COc1ccc2cc3[n+](cc2c1OC(=O)c1cccs1)CCc1cc2c(cc1-3)OCO2 71282087 PSRWTDYMSLNIBE-UHFFFAOYSA-N 432.477 4.368 0 1 IIAF Oc1cccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2C[C@H]2CCCO2)c1 82179476 PIDRYGNJDAEQBY-HXUWFJFHSA-N 433.487 4.172 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)CCc1ccccc1 82191121 BGASYLSQCXOFBW-JTXBSWGLSA-N 434.580 4.276 0 1 IIAF Cc1cnc(N2CCN(c3ccccn3)CC2)nc1NCc1cccc(C(F)(F)F)c1 82204390 JQQMIXSYBASQPZ-UHFFFAOYSA-N 428.462 4.138 0 1 IIAF COC1=C(C)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)CCC(C)C)CCC[C@H]3[C@H]2[C@@H]1C 85532600 MCABARJUVJPHBZ-IYJHGWSUSA-N 431.573 4.266 0 1 IIAF biogenic,in-vitro O=C(O)CCC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)c2ccccc2)[C@H]2CCC[C@H]21 208780288 OSRNONJISPOSIJ-JLRUASKGSA-N 432.520 4.413 0 1 IIAF NC(=O)NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2 218992440 DUICUPYRYZRGBL-UHFFFAOYSA-N 426.524 4.080 0 1 IIAF C[C@H]1[C@@]2(O)[C@](O)(C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255263297 RRWWOGBAGLECDQ-PFYZNABBSA-N 446.628 4.149 0 1 IIAF Cc1cccc2nc(CCc3nc(-c4ccccc4)cn3CCC[C@@H]3CCCNC3)nn12 261128544 KRGQBUKDHIKPLN-NRFANRHFSA-N 428.584 4.466 0 1 IIAF Cc1ccc([C@H](C)[C@H](O)c2nc3c(I)cnc(Cl)c3[nH]2)cc1 586885707 DBYDMPHSTUSRHD-XPTSAGLGSA-N 427.673 4.361 0 1 IIAF CN(C)CCOc1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586984638 HZZCUDYQHPLEQS-NRFANRHFSA-N 443.389 4.451 0 1 IIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2c(Br)ccnc2[nH]1 587004463 WUEZLJLKXJFSPS-LBPRGKRZSA-N 435.123 4.207 0 1 IIAF O=C(CCc1nc2c(Br)cnc(Br)c2[nH]1)c1ccc(F)cc1 587161705 BFEGJKOQZYKKFS-UHFFFAOYSA-N 427.071 4.438 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2cccc(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353655 RPMNJTCJHZUDFX-OZXSUGGESA-N 448.446 4.226 0 1 IIAF Cc1ccc([C@]2(CC(=O)C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587353962 PRKHJEOBFWPUHK-RDGATRHJSA-N 434.419 4.138 0 1 IIAF COc1cccc(NC(=O)C[C@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587433493 RIBJAEIULAOBQK-QFQXNSOFSA-N 429.472 4.376 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)c(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558190 RDAIECDZAUDXCU-JPYJTQIMSA-N 444.361 4.230 0 1 IIAF COc1ccc([C@@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587568803 DUHMGSKUQBTKEN-OPIMXGKCSA-N 447.487 4.342 0 1 IIAF CCOC(=O)CCC[C@@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588814 SKPRWXISSUZXHC-RDGATRHJSA-N 433.460 4.378 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1COC[C@@H]2CN(Cc2ccccc2)C1 587777037 YSADKAXRKBPTGO-ZMHGRXQUSA-N 445.376 4.096 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587797042 LLUSGFSLIOSFTR-PEBXRYMYSA-N 448.332 4.197 0 1 IIAF CCOC(=O)C[C@H](C(=O)CC)[C@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798192 OGVQDTQMYPNHQE-HKMRUAMVSA-N 428.342 4.276 0 1 IIAF COc1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)c2ccc(O)c(C(=O)O)c2)c(OC)c1 653726350 APLINOMVPITYID-ZJSXRUAMSA-N 447.443 4.082 0 1 IIAF Nc1ncnc2c1c(-c1cccc(OC[C@H]3CCCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1 653745158 UTHVKVUADCCITP-KAGYGMCKSA-N 447.583 4.285 0 1 IIAF COc1cccc2cc3c(nc12)[C@]1(C=C(c2ccccc2O)Oc2cc(O)ccc21)NCC3 963063089 ZFFQODTUBRJRJQ-HHHXNRCGSA-N 438.483 4.477 0 1 IIAF CC[C@]1(c2cccc(C(=O)O)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963180119 GECSWXOIAGDXMW-VQIMIIECSA-N 427.806 4.310 0 1 IIAF COc1ccc(Cl)c2c1CCN[C@@H]2c1cccc2c(I)n[nH]c12 963256794 FOKCRWHYECRYSL-MRXNPFEDSA-N 439.684 4.065 0 1 IIAF COC(=O)C1=C(CSc2ccccc2)NC(c2ccccn2)=N[C@@H]1Cc1ccccc1 1772575165 OYILOWCFYXAMAI-OAQYLSRUSA-N 429.545 4.262 0 1 IIAF Cc1cccc(C2(c3nc4ccc(N5CCC[C@@H](C(=O)N6CCCC6)C5)nc4[nH]3)CC2)c1 1772610994 YEOFQLGEUNAVRM-LJQANCHMSA-N 429.568 4.185 0 1 IIAF Cn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F 1857587260 XGNJRHCWABFTEN-HZPDHXFCSA-N 445.445 4.457 0 1 IIAF CCNC(=O)N1CCc2c(Br)c3c(c(OC)c2[C@@H]1Cc1ccccc1)OCO3 1857647944 BKMXNBXYNKXCLI-HNNXBMFYSA-N 447.329 4.058 0 1 IIAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H](N)Cc1ccccc1 61946595 LOTHOCCVRCZXAI-OTFAFMGJSA-N 436.640 4.365 0 3 IIAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCc1ccccc1N 4037893 ZXFFEPNMMNRYQG-FYYLOGMGSA-N 435.911 4.339 0 1 IIAF O=C(CCCc1c[nH]c2ccccc12)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O 13601760 SHENOGWSAMAHGR-SANMLTNESA-N 436.515 4.423 0 1 IIAF COc1cc2oc(=O)cc(OC)c2c(C)c1-c1c(OC)cc2oc(=O)cc(OC)c2c1C 14560126 YZMPQQODLHAXHU-UHFFFAOYSA-N 438.432 4.218 0 1 IIAF biogenic O=C(O)C[C@@H](CCOC(=O)c1c(Cl)cccc1Cl)NC(=O)OCc1ccccc1 26942800 DWCAVXVVLAIJII-CQSZACIVSA-N 440.279 4.310 0 1 IIAF O=P(O)(O)OCc1cc(Cl)ccc1-c1noc(-c2occc2Br)n1 42966599 UKGQKRWAXMLROZ-UHFFFAOYSA-N 435.554 4.022 0 1 IIAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181306 PMONODMLVLOAHI-UHFFFAOYSA-N 448.958 4.013 0 1 IIAF CC[C@H]1COC(=O)N1c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(C)cn2)c1 113542591 WCOLFQGIJSKNOR-APWZRJJASA-N 431.496 4.073 0 1 IIAF C[C@H](/C=C/C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O)C(=O)O 118924951 QSXDPPCWQOXDPP-PZOZIPNSSA-N 448.644 4.251 0 1 IIAF Nc1cccnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 139571411 XEAIBRBEFXMROA-UHFFFAOYSA-N 426.402 4.329 0 1 IIAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccccc1 169240611 IUKGSTWXUDSCOV-DNRQZRRGSA-N 446.572 4.411 0 1 IIAF Cc1ncc([C@@H](CNC(=O)c2cccc(Cl)c2Cl)N2CCC(Cl)CC2)cn1 207649354 MHLXUWRDHFPBGD-QGZVFWFLSA-N 427.763 4.266 0 1 IIAF C[C@H](Nc1ncc(F)c(N2C(=O)[C@@H]3CC[C@H]2C3)n1)c1nc(-c2ccc(Cl)cc2)no1 222266563 FTNKZJXFXBQARB-SUHUHFCYSA-N 428.855 4.008 0 1 IIAF CCC(=O)Nc1ccccc1Nc1nc(Nc2cncc(OC)c2)ncc1C(F)(F)F 584905007 GGUZEGQAJBEJAF-UHFFFAOYSA-N 432.406 4.735 0 1 IIAF in-vitro Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cccc(C(F)(F)F)c2[nH]1 586945767 LMIYUFYHKDZLMT-CYBMUJFWSA-N 439.459 4.014 0 1 IIAF CC[C@H](c1nc2cc(C(F)(F)F)cnc2[nH]1)n1cc(I)c(C)n1 587186127 RYACHDGPCXKKAE-LLVKDONJSA-N 435.191 4.086 0 1 IIAF CCOC(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 587240009 PTCIGKPNQVXTFT-VRXSFPRUSA-N 443.544 4.295 0 1 IIAF CCOC(=O)[C@@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350992 MAQILEICCJBKEE-RDGATRHJSA-N 436.435 4.357 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568480 MJGLPZGMSZTLIQ-QPPBQGQZSA-N 440.398 4.481 0 1 IIAF COC(=O)c1cccc(NC(=O)C[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587743810 PTJHNYYLYNOCTC-XUSGNXJCSA-N 449.320 4.153 0 1 IIAF CCOC(=O)C[C@]1(COc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587792052 KXJOHOKWYWMAOV-SPLOXXLWSA-N 436.321 4.350 0 1 IIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2nc(-c3ccccc3)[nH]c2Cl)N1 962642790 RENNRXYUIPTTID-IUODEOHRSA-N 437.805 4.317 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(N3CCCC3)nc2F)N1 963183242 OHCJJPCVQFCDFW-GUYCJALGSA-N 443.828 4.181 0 1 IIAF Cc1ccc(C)c([C@@]2([C@H]3CCCC[C@H]3C(=O)O)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963467749 HFBAUYLQXDMNPU-SPLNXRLRSA-N 437.536 4.051 0 1 IIAF Cn1nnc(-c2ccc3nc4[nH]c(Cc5ccccc5)nc(NCc5ccccc5)c-4c3c2)n1 1857568323 VTYZSZZNOLFDLA-UHFFFAOYSA-N 446.518 4.456 0 1 IIAF CC(=CC[C@@H]1CCC[C@]2(CCC[C@@H]2[C@H](C)C=C[C@H](O)C=C(Cl)CCO)N1)C(=O)O 2356306330 AASNHMKFRLWUOJ-VUFOIJLHSA-N 425.997 4.147 0 1 IIAF CC=C(C)C(=O)O[C@H]1[C@H](O)[C@H](OCC=C(C)CCC=C(C)CCC=C(C)C)OC[C@H]1O 2356457378 NPHCDNCRMLQFFQ-STAYPELNSA-N 436.589 4.378 0 1 IIAF O=C(NCc1ccc(F)cc1)c1cc([C@H]2CCCN(C(=O)CCCc3ccccc3)C2)on1 61897206 DTOAAWKDSZGBME-NRFANRHFSA-N 449.526 4.473 0 3 IIAF COc1ccc(-c2nnn3c2[C@@H]2c4cc(-c5cccc(F)c5)ccc4CCN2C(=O)C3)cc1 199736597 MUZZJULGGSNWAS-VWLOTQADSA-N 440.478 4.248 0 3 IIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1 13472297 CMBIVIIMBVYXLE-DHLKQENFSA-N 440.547 4.081 0 1 IIAF COc1cccc([C@@](O)(c2cc(Br)ccc2OC)[C@H]2CC3CCN2CC3)c1 29489427 YFYHBWXMQTUMJS-FGZHOGPDSA-N 432.358 4.187 0 1 IIAF CC(=O)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1 36184646 OYCCHVFLJCOTKI-DEOSSOPVSA-N 439.506 4.468 0 1 IIAF Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4ccccc4)ccc32)c(C)c1CC(=O)O 53229161 LDYBJNSNFYSDIW-ODLFYWEKSA-N 430.464 4.395 0 1 IIAF Cc1cc(CN2CC[C@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)ccc1OCC(=O)O 66251986 NQYTVFWRKWTMJR-HNNXBMFYSA-N 437.323 4.226 0 1 IIAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NCc3cccc(F)c3)ncnc21 82181488 PYMWRQYGUVSAOV-UHFFFAOYSA-N 438.894 4.034 0 1 IIAF CN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)OC(=O)c1ccccc12 84635816 IKWWELSQGVMGIG-UHFFFAOYSA-N 434.471 4.484 0 1 IIAF COc1ccc(C2=NN(C(=O)[C@H]3COc4ccccc4O3)[C@@H](c3ccccc3F)C2)cc1 95560488 IKPRHLCEJHFKOO-ZJSXRUAMSA-N 432.451 4.352 0 1 IIAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4c(Cl)cccc43)CC1)C(=O)C2 100640472 XYMZUAVUJDKWRB-QMHKHESXSA-N 434.001 4.426 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)[C@H]1CCC[C@@H](C2)N1 113222354 MWGKSGPEKQFXKG-GHTZIAJQSA-N 426.520 4.043 0 1 IIAF COc1nc(NCCc2ccc(OCF)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1 206773887 SCBDVIYMTKNTMB-UHFFFAOYSA-N 446.910 4.388 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1C[C@@]2(C)[C@@]3(CC[C@@]2(C)C(=O)O3)[C@@]2(C[C@H](c3ccoc3)OC2=O)[C@@H]1C 238778299 BPDMFRHJFDLHPQ-NHQXVNMDSA-N 442.508 4.274 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12O[C@@H](O)[C@H](C)C[C@@H]2O 255194218 ALUAOJVITKTBMV-ZDGJVIRISA-N 446.628 4.003 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)[C@H]1c1ccc(F)cc1 587333642 KWAMCYHABRYBKH-JTHBVZDNSA-N 442.439 4.102 0 1 IIAF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Br)cn1 587678331 CGOGXHLOJOJRGZ-PWJLMRLQSA-N 430.115 4.378 0 1 IIAF COC(=O)Cn1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587758051 PFHVDZDDHJLMEG-QKVFXAPYSA-N 431.305 4.340 0 1 IIAF Cc1ccc([C@@]2(CCn3cncn3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587761802 WHUAODASPAEYDM-YCRPNKLZSA-N 429.337 4.356 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)N(C(=O)OC(C)(C)C)C2(C)C)N1 587762287 SCEWMVCMHCVHCV-YBTHPKLGSA-N 441.341 4.264 0 1 IIAF Cc1ccccc1[C@]1(CN2CCOCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587766537 NWFKTUKSTQHNNY-ZHRRBRCNSA-N 433.365 4.007 0 1 IIAF COc1cc2nc(NC3CC3)c(N3CCC(Cc4ccc(F)cc4F)CC3)nc2cn1 653670309 HMHGLTAVNMPGBE-UHFFFAOYSA-N 425.483 4.345 0 1 IIAF O=C(NCC1CCN(CCc2ccccc2)CC1)c1n[nH]c2ccc(Br)cc12 653775512 GDAAWUOBBFBXAB-UHFFFAOYSA-N 441.373 4.010 0 1 IIAF CCCOC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 1857585479 YVLITRJBRVCNPO-IBGZPJMESA-N 428.485 4.419 0 1 IIAF CC1=C[C@H](CNC(=O)CC(C)(C)CC(=O)O)[C@@H](C(C)C)C[C@H]1Cc1nc2cnccc2[nH]1 2356287003 VNQHUWURFAZTGR-IPMKNSEASA-N 440.588 4.362 0 1 IIAF CN(C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1 2356419360 OQTHPOINBSBXJH-IPJJNNNSSA-N 431.502 4.282 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@@H]2CC[C@@H]3C[C@@H]4CCC5(CCCC5)[C@@H]4N[C@@H]3[C@@H]2[C@]2(O)C[N@]12 2356632117 VYRBETHWZGNGRN-XEZLKKEQSA-N 434.624 4.332 0 1 IIAF O=C(c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1)N1CCN(C2CCCCC2)CC1 15943595 QZKUXRNTFWSIDX-SSEXGKCCSA-N 449.016 4.472 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccccc2C(F)(F)F)=N[C@@H]1c1ccc(F)cc1 199422243 PPECEPSELXXNCU-LJQANCHMSA-N 435.421 4.424 0 3 IIAF CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1CN(CC3CC3)CC[C@]1(c1cccc(O)c1)C2 13606307 FZFVGUITQLZSOU-KDYSTLNUSA-N 435.612 4.279 0 1 IIAF O=C1Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2C12CCCC2 13745244 XWIUHFACKJAQHA-UHFFFAOYSA-N 432.593 4.425 0 1 IIAF O=c1ccc2ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c2o1 14811158 VWTICXYJGDWYDN-UHFFFAOYSA-N 430.368 4.056 0 1 IIAF biogenic CCCC[C@@H](Oc1ccccc1)[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 26987629 FKWUTGMTXJQTHC-AOXVXJSJSA-N 444.568 4.309 0 1 IIAF COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)O)c4)c3n2)cc(OC)c1OC 36348748 ZQPPIZSRCQGMRA-UHFFFAOYSA-N 448.479 4.207 0 1 IIAF Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)cnn4c3N)cc2)c1 40835449 ZGDSBEUMPIMXBM-UHFFFAOYSA-N 438.495 4.331 0 1 IIAF CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3O)C[C@H](O)C(C)(C)O4)c(=O)c2c1O 59728903 KOEOXESSOFRMKA-FQEVSTJZSA-N 438.476 4.160 0 1 IIAF biogenic COc1ccc2cc(S(=O)(=O)Nc3ccc(-c4cccc(C(N)=O)c4)cc3)ccc2c1 73197859 FAXZJCFJAZIEIC-UHFFFAOYSA-N 432.501 4.415 0 1 IIAF CCCC[C@H](Nc1nc(-c2ccc(OC)cc2OC)cs1)C(=O)NC[C@H]1CCCO1 82194608 VFBUNORXCRQXAW-AEFFLSMTSA-N 433.574 4.093 0 1 IIAF CC1=C(C(=O)[C@H](O)C(C)C)O[C@H](c2c(O)c3c(C)cccc3oc2=O)[C@H]2[C@@H]1CC[C@H]2C 86021611 DGKDRSQFWYQETD-KOBXLQESSA-N 426.509 4.401 0 1 IIAF biogenic CC[C@@]1(C(=O)c2ccc(C)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)OC 100115734 IWAZIUKVVBHKEO-WTNAPCKOSA-N 443.293 4.212 0 1 IIAF COCCOC(=O)c1cccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)c1 114628028 HQALGROQQHIRED-UHFFFAOYSA-N 439.942 4.467 0 1 IIAF COc1cccc2c1CN(C[C@@H](O)COc1cccc(-c3ccc4ncn(C)c4c3)c1)CC2 219746925 JSQYXQWTGUMBKN-JOCHJYFZSA-N 443.547 4.047 0 1 IIAF Cn1ccc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)n1 223670784 WSNHJIHQMSINHI-SFHVURJKSA-N 441.564 4.136 0 1 IIAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1 299887798 ZLVPPIBSEIIYMV-DPQOWFAMSA-N 436.600 4.034 0 1 IIAF Cc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356905 LHZQMFJKFDATSP-DHLKQENFSA-N 432.403 4.455 0 1 IIAF CC[C@@]1(C2(C(=O)OC)CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587357644 NVMUJSNCXLSNGX-GBXCKJPGSA-N 428.456 4.009 0 1 IIAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587517453 NHUPNIDOZFWHPJ-DFBJGRDBSA-N 443.540 4.090 0 1 IIAF COC(=O)c1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n2c(C=O)cccc12 587768647 LNJOUMXSZHODDX-YBTHPKLGSA-N 445.288 4.064 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C2/SCC(=O)N2C)(c2ccco2)N1 587858755 UCMLIOAMVIRYOR-MAFXOBSVSA-N 437.334 4.006 0 1 IIAF CCNc1cc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)ncn1 653665419 ZZLZEKKLRLTIFM-UHFFFAOYSA-N 441.491 4.229 0 1 IIAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCCN(C)C)nc12 653720597 XBLBXBVMJYWOBB-UHFFFAOYSA-N 430.560 4.124 0 1 IIAF COc1ccc([C@@]2(CCCCC(=O)O)NCCc3cc(C)c(F)cc32)c(OC)c1OC 962088236 DJUSDFXRKVEHAN-XMMPIXPASA-N 431.504 4.194 0 1 IIAF C[C@@H]1CC[C@]2(C)N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]31C)[C@@]2(C)O 2356366145 AZGPMTJYEKEBGD-WNWMNOQNSA-N 445.688 4.068 0 1 IIAF CSC=CC(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356419832 GPUNHOUDJMZJFI-FGZHOGPDSA-N 444.505 4.303 0 1 IIAF CCc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 12874888 RXPSHUKQFRKDLW-QFIPXVFZSA-N 449.580 4.333 0 3 IIAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@@](C)(C(=O)Nc2cccc(C(C)=O)c2)O3)c1 61903185 QGYUPOYWULKMBI-VWLOTQADSA-N 429.476 4.242 0 3 IIAF CC1(C)CCC(C)(C)c2cc(OCCOc3ccc(C[C@@H](C(N)=O)C(=O)O)cc3)ccc21 27109485 IBCMQBDTMHNSHY-FQEVSTJZSA-N 439.552 4.222 0 1 IIAF O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C[C@@H]2COc3ccc(Cl)cc3O2)CC1 27897000 NFJJJNQDZFIELJ-MRXNPFEDSA-N 434.323 4.113 0 1 IIAF CC1(C)CN(C(=O)[C@H]2CCC[C@H]2NC(=O)C2CCCC2)CC[C@]1(O)c1ccc(Cl)cc1 43202739 KAZFMAYRFFYJPO-BKSPAHHJSA-N 447.019 4.261 0 1 IIAF O=C1c2ccccc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccccn1 66114045 WTTYGKVLWTWCGK-VWLOTQADSA-N 434.923 4.381 0 1 IIAF O=S1(=O)c2ccc(Br)cc2N2CCC[C@H]2CN1Cc1ccc(Cl)cc1 72136531 MCUBTOREZFUZPP-INIZCTEOSA-N 441.778 4.276 0 1 IIAF O=C(NN1C(=O)CS[C@@H]1c1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1 84688093 GJGIICYVPPWLQZ-LJQANCHMSA-N 433.320 4.303 0 1 IIAF O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1 95894161 DDRRTYUMCKMLHF-YTFSRNRJSA-N 446.482 4.239 0 1 IIAF C[C@@]1(c2cc(CC(=O)c3cnc(CCC(F)(F)F)cn3)ccc2F)CCSC(N)=N1 96172074 XGHBHPLFQUBVIL-IBGZPJMESA-N 440.466 4.203 0 1 IIAF O=C(O)[C@H](Cc1ccc(O)cc1)NCCC(=O)N1c2ccccc2C=Cc2ccccc21 103212075 WVYPPOLDBGZKLK-QFIPXVFZSA-N 428.488 4.216 0 1 IIAF CC1=C(C(=O)OC2CCCC2)C(c2[nH]cnc2Cl)C(C(=O)OC2CCCC2)=C(C)N1 103219349 ICSWZCYZUKRSAP-UHFFFAOYSA-N 433.936 4.270 0 1 IIAF O=C(CC1CCC1)N1CCC[C@@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 167073863 PUVGPMLTNLHWBB-HSZRJFAPSA-N 434.540 4.189 0 1 IIAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@H](N)CC2 199682394 SNEWAYMPYBRUPQ-BJKOFHAPSA-N 432.605 4.030 0 1 IIAF O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(OC(F)(F)F)cc3)c1)C2 208175700 OEYWFXWLSMJVOD-QGZVFWFLSA-N 435.358 4.335 0 1 IIAF COc1ccc(-c2cc(C(N)=O)nc3cc([C@@H](O)Cc4ccc(Cl)nc4)ccc23)cc1 221601775 LMAWBNGLLRTKAZ-QFIPXVFZSA-N 433.895 4.334 0 1 IIAF COc1ccccc1-n1cc(COc2c(/C=C\C(=O)O)ccc(OC)c2CC=C(C)C)nn1 299832288 LLNKHDQFDZEAJT-KAMYIIQDSA-N 449.507 4.470 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cnc(C)n1-c1ccc(Br)cc1)[C@@H](C2)C3=O 587421048 ZYPKJMOWXWKSNO-HRAATJIYSA-N 425.282 4.441 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C(c4ccc(O)cc4)=COc4cc(OC)cc(O)c41)[C@@H](C2)C3=O 587454284 SGIWKQXNQZIROS-QYBDOPJKSA-N 444.439 4.191 0 1 IIAF CS(=O)(=O)C[C@@]1(c2ccccc2C(F)(F)F)CC(=O)c2ccc3c(c2O1)CCCC3 587504866 GSZQFXXOJWOQBZ-OAQYLSRUSA-N 438.467 4.490 0 1 IIAF C[C@@]1(CC(=O)NC2C3CC4CC(C3)CC2C4)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579517 ONTTUFOMCYCBQF-CRJRCVSHSA-N 447.531 4.444 0 1 IIAF Nc1cnc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(Br)c1 587653354 GDCXUQIXYVIIQF-UHFFFAOYSA-N 429.224 4.071 0 1 IIAF Cc1nn(CC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1Cl 587653828 MLHKWCZKURSHHB-UHFFFAOYSA-N 428.826 4.149 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nn(-c4ccccc4)nc32)N1 587758249 IECZJZVYIAQLDI-ASSNKEHSSA-N 427.321 4.283 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCN(Cc2ccccc2)C1 587869083 APCHHMHVXNOGLZ-KRWDZBQOSA-N 430.430 4.135 0 1 IIAF O=C(N[C@H](CO)c1cc(Cl)cc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1 653849066 ILXBVBUJMGFVDC-LJQANCHMSA-N 427.291 4.395 0 1 IIAF CCOc1cc(OC)ccc1[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962720539 UQSIUUMLYCJMTI-PXNSSMCTSA-N 427.394 4.114 0 1 IIAF COc1cc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc(NC(=O)c2ccc(F)cc2)c1 1772623294 ITGSNZXBJXWNTI-UHFFFAOYSA-N 441.547 4.213 0 1 IIAF CC1(C)[C@@H](CNc2cc(F)ccc2OC(F)(F)F)[C@H]1c1ccc(S(N)(=O)=O)cc1 1857547552 DLZNSHQOYKQFMB-WMLDXEAASA-N 432.439 4.223 0 1 IIAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)c3cccnc3)C=C2C)cc1 2356320319 WWPBKQQXCDAAEW-ARNLJNQMSA-N 449.595 4.381 0 1 IIAF C=C1C=C(C(=O)OCC)Oc2cc3c(c(OCCc4ccccc4)c21)C[C@H](C(C)(C)O)O3 2356490501 LCVZPAWWNHYEKD-JOCHJYFZSA-N 436.504 4.235 0 1 IIAF CC(=O)O[C@@H]1C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(C)[C@@H]2CC=C3CO[C@H](O)[C@H]3[C@@H]12 2356655025 UITHWVGXMVBRMY-RTRMFSNOSA-N 430.585 4.277 0 1 IIAF Cc1noc(C)c1-c1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c2occc12 61896853 QYGAKIOLNKTHEW-UHFFFAOYSA-N 425.466 4.328 0 3 IIAF O=C1C[C@H]2CCN(S(=O)(=O)c3ccc(F)cc3)[C@H]3CCC[C@@H]([C@@H]1Cc1ccccc1)[C@@H]32 206955314 RUTLHJQYSCSJCJ-XCTPEJECSA-N 441.568 4.453 0 3 IIAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)Nc4ccc(C)c(F)c4)c32)cc1 8604398 GBEZUQFGTMNWDY-UHFFFAOYSA-N 432.499 4.453 0 1 IIAF C[C@H](NC(=O)[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)c1ccccc1 28824883 CDCUNFFVHNXVSW-YTZAWJCFSA-N 441.531 4.001 0 1 IIAF COC(=O)c1cc2ccc(OCCc3nc(-c4ccc(OC)cc4)oc3C)cc2oc1=O 40864653 DJHHHMLJJOYVSP-UHFFFAOYSA-N 435.432 4.173 0 1 IIAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCCCN(C)C 82082556 JLHJYRPCRSKHLI-SFHVURJKSA-N 437.993 4.103 0 1 IIAF CCN(CC)CCOc1ccc2c(c1)S(=O)c1cc(OCCN(CC)CC)ccc1-2 82154683 UJARZWVISDTJTE-UHFFFAOYSA-N 430.614 4.275 0 1 IIAF Cc1ccc(CNc2ncnc3c2nc(-c2ccoc2)n3CCCN2CCCC2=O)cc1 82179217 SMRCOSYEZJXADO-UHFFFAOYSA-N 430.512 4.019 0 1 IIAF COc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)nc1 169695029 FDHAYSXROXWARS-LEWJYISDSA-N 432.476 4.239 0 1 IIAF Fc1cc(Br)cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12 587112841 OGVCQEZYDAQQCO-UHFFFAOYSA-N 441.186 4.185 0 1 IIAF O=C(O)CCN(CCc1nc2cc(Br)c(F)c(F)c2[nH]1)Cc1ccccc1 587194032 YFZINDVYLBCLRD-UHFFFAOYSA-N 438.272 4.123 0 1 IIAF O=C(Cc1ccccc1)NCCc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587229049 ZIATUABAHFEAMO-UHFFFAOYSA-N 426.236 4.246 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352310 WWRFBYUYHIPGCK-OZXSUGGESA-N 448.446 4.308 0 1 IIAF COc1ccc2c(c1)O[C@@H](c1ccccc1)[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C2=O 587456483 WCSAVPIZTUXCBM-JSRBVGTNSA-N 428.440 4.207 0 1 IIAF Cc1nn(-c2ccnc(Cl)n2)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555301 ZQVSMNFAGUIOSQ-GHTZIAJQSA-N 434.839 4.033 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568481 MJGLPZGMSZTLIQ-URXFXBBRSA-N 440.398 4.481 0 1 IIAF C[C@]1(c2cc(CN3CCOCC3)cs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587615079 VZSVYOKQMGWKSU-XUZZJYLKSA-N 437.517 4.163 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3nc4ccccc4[nH]3)c(=O)c3ccccc23)c(O)c1 587667725 RQPMNABGXGNTBC-UHFFFAOYSA-N 425.492 4.481 0 1 IIAF CCOC(=O)C[C@@]1(c2cccc(OC)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587804326 AWEDNEWFDKEYNU-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF Cc1c(F)ccc2c1[C@H](c1c(Cl)ccc3ncc(I)n13)NCC2 962092337 MWGHXBJMGDZSPD-MRXNPFEDSA-N 441.675 4.275 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]31)N(C)[C@@H](C)C2 962629793 IIOYJDBSUCIMAE-LIMQYEAOSA-N 430.589 4.443 0 1 IIAF CSc1nc(C)cc(Oc2ccc([C@]3(C)N[C@H](C(=O)O)Cc4cccc(F)c43)cc2)n1 962891336 DKQYFQPEISDNRG-MBSDFSHPSA-N 439.512 4.301 0 1 IIAF C[C@]1(c2cccc(NC(N)=S)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964852 YIGLMOFPJUMHOV-HXUWFJFHSA-N 435.515 4.276 0 1 IIAF CCCC[C@@]1(c2ccc(C3OCCO3)s2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963227285 GLPIKDMQDLBZDQ-YADARESESA-N 438.549 4.374 0 1 IIAF CC[C@@H](O)CNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772589645 FTXNGVGNCLNGSE-XSSIKURBSA-N 427.508 4.373 0 1 IIAF CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CN[C@H](C)C2 1857608526 KOYQEJMADKYGDE-QWHCGFSZSA-N 429.615 4.171 0 1 IIAF CSC=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C 2356489979 RBUVKRZKGWXLIK-FCHUYYIVSA-N 444.505 4.303 0 1 IIAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2CCC[C@]([C@H](C)OC(=O)CC(C)C)(C1)[C@@H]23 2356558423 ZIXDAUWAQSDHPL-LDFQAZLFSA-N 438.568 4.013 0 1 IIAF COc1ccc([C@@H]2C=CCN(Cc3ccncc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18189021 QOOLCJGHOYZJRW-VWLOTQADSA-N 431.511 4.371 0 3 IIAF CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@H]1C(=O)NCCN1CCOCC1 4212468 YRXPXOOOIJIALD-ZEQRLZLVSA-N 429.605 4.272 0 1 IIAF CS(=O)(=O)c1ccc(-c2cnn(Cc3cccs3)c(=O)c2-c2ccc(F)cc2)cc1 13487667 VNSGKCTWIGVDCV-UHFFFAOYSA-N 440.521 4.230 0 1 IIAF COc1ccc2ccc(O[C@@H]3CCN(c4ncnc5cc(OC)c(OC)cc45)C3)cc2c1 14956488 YCWMLVXTEBFVHL-HXUWFJFHSA-N 431.492 4.467 0 1 IIAF O=C([C@H]1CCOC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 26501717 NQCPEJHYEAKQBY-KRWDZBQOSA-N 429.561 4.125 0 1 IIAF O=C(O)COc1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1 29131645 YETRMICVZUENOQ-QHCPKHFHSA-N 425.912 4.336 0 1 IIAF CC(=O)N(c1ccc(-c2cc(C(F)F)nn2-c2ccc(Cl)cc2)cc1)S(C)(=O)=O 29408167 CHGCBVTXSXIMCG-UHFFFAOYSA-N 439.871 4.443 0 1 IIAF O=C(Nc1nccs1)c1nc(Sc2ncn[nH]2)ccc1Sc1cccc(F)c1 38906814 ZGBJNPCZVCWAHZ-UHFFFAOYSA-N 430.515 4.350 0 1 IIAF CC(C)(O)CCc1c(O)cc(O)c2c1O[C@H](c1cc3c(cc1O)OC(C)(C)C=C3)CC2=O 40576223 YRFONVUVHGLFMJ-NRFANRHFSA-N 440.492 4.398 0 1 IIAF biogenic COc1ccc(CC(=O)NCc2ccc(-c3nc(C(=O)N4CCCCC4)cs3)cc2)cc1 64436981 XPUFRDNCAMCGGM-UHFFFAOYSA-N 449.576 4.304 0 1 IIAF CCOC(=O)C1=C(C)NC(=N)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 64540124 PPGCIVJHFSLEQF-OAQYLSRUSA-N 435.915 4.198 0 1 IIAF Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1 72180183 KCNCOEDICAEBKM-UHFFFAOYSA-N 448.473 4.450 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccccc3)n2)c2c(N)ncnc21 73221753 DINCQWMGMYFLCH-IEBWSBKVSA-N 441.539 4.364 0 1 IIAF CCN(CC)c1nc(NCc2cc(OC)cc(OC)c2)nc(Oc2ccc(OC)cc2)n1 82066938 VPRSURLCJLCOGQ-UHFFFAOYSA-N 439.516 4.148 0 1 IIAF CCCC[C@H](Nc1nc(-c2cc(OC)ccc2OC)cs1)C(=O)NC[C@H]1CCCO1 82194615 DDKDYKCBLUNHLB-AEFFLSMTSA-N 433.574 4.093 0 1 IIAF COc1cc(-c2cn([C@H]3C[C@@H](C4CCCCC4)CCNC3=O)nn2)ccc1-n1cnc(C)c1 84587619 JNFOGXJJZYQSCU-CVDCTZTESA-N 448.571 4.095 0 1 IIAF O=S(=O)(c1ccc(Cl)c(Cl)c1)c1cnc2cc(F)ccc2c1N1CCOCC1 144267475 GCSTXPFFCZCTMB-UHFFFAOYSA-N 441.311 4.350 0 1 IIAF CC(C)CC(CC(=O)OC[C@@]1(CO)C/C(=C\c2cccc(C(=O)O)c2)C(=O)O1)CC(C)C 169345968 MATOQHCAOATEFH-NQVDAJQJSA-N 446.540 4.088 0 1 IIAF CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)C(C)C)c2O)c(O)c1C 238773070 NYLLTFAWSKMMTQ-UHFFFAOYSA-N 430.497 4.271 0 1 IIAF CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C 255234676 MJNZDOFSKGXVJU-JDGHTDOASA-N 434.661 4.301 0 1 IIAF Brc1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2n1 587000329 LXROLOMYZQPUEK-RJRFIUFISA-N 437.091 4.425 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc([C@H](C)NC(=O)CC(F)(F)F)[nH]c4c3)o2)cc1 587092796 ARLWVNNJGNBXKJ-NSHDSACASA-N 445.401 4.418 0 1 IIAF COc1cc(OC)c2[nH]c(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2c1 587114680 WPPOBZUDLPUNCW-UHFFFAOYSA-N 425.432 4.471 0 1 IIAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587194894 ZFVJBSIONVZTEH-JTQLQIEISA-N 437.413 4.130 0 1 IIAF O=C1c2ccc(O)cc2O[C@](c2ccccn2)([C@H](O)c2ccccn2)[C@@H]1c1ccc(F)cc1 587338892 ORHMMJXFKKDFQC-ARMFNRFLSA-N 442.446 4.309 0 1 IIAF CCOC(=O)/C(=C/N(C)C)[C@]1(C(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341851 YYIKXVXQPSFWIS-MRKSVRKASA-N 441.499 4.294 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1cc(OC)c(OC)c(OC)c1)CC2=O 587480004 MRNATQDAUMLFKL-DEOSSOPVSA-N 444.480 4.096 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC(=O)N2CCCC2)cc1 587596676 SLEXMSDVOCPRSG-JYFHCDHNSA-N 445.471 4.096 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(c2ccc(Br)cc2)N1 587686188 ZTBIRZOPMWPEFG-XLFHBGCDSA-N 443.110 4.213 0 1 IIAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1ccnc1 587754342 LNIXNTCAMKKANF-ZSEKCTLFSA-N 430.321 4.465 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587794154 SZCJFQLLAYCBNG-QKVFXAPYSA-N 429.289 4.441 0 1 IIAF COc1cc2c(cc1OC)CN(CCn1cc(COc3ccc(C(C)C)cc3)nn1)CC2 653721949 QOKGDGYQCGBRCJ-UHFFFAOYSA-N 436.556 4.056 0 1 IIAF CCOC(=O)[C@H]1CN(c2ccccc2)CC[C@]12c1ccsc1CCN2Cc1cccn1C 962373381 LMNZGGMSEOMQBS-BVAGGSTKSA-N 449.620 4.430 0 1 IIAF COc1ccc2c(c1OC)[C@]1(C(=O)c3cc(O)ccc3O[C@H]1c1ccccc1)N(C)[C@@H](C)C2 962629712 IFFBDBWCFKYVRF-YWCGKUAGSA-N 445.515 4.498 0 1 IIAF COc1cccc([C@@]2(c3ccccc3OC)NCCc3cc4cccc(OC)c4nc32)n1 963044876 FBJFXVRUGCKHCK-AREMUKBSSA-N 427.504 4.093 0 1 IIAF CC(=O)[C@@H](Cc1c(F)cccc1Cl)[C@@]1(c2ccccc2)c2nn(C)cc2CCN1C 963955326 PFKJBSBQMSUHJS-YKSBVNFPSA-N 425.935 4.392 0 1 IIAF COc1cc([C@@]2(O)CSC(=S)N2Cc2ccccc2Cl)cc(OC)c1OC 1857533590 DMTKPINKQWZPDH-IBGZPJMESA-N 425.959 4.045 0 1 IIAF CC[C@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(Cc2c(O)c(C)c(C)oc2=O)c1O 1857596349 OWXNSOWHJUNJKN-LBPRGKRZSA-N 430.497 4.407 0 1 IIAF C[C@]12CC[C@H]3O[C@@H](Cc4ccccc4)OC[C@]3(C)[C@@H]1CC[C@@H](O)[C@H]2CC(=O)N1CCCC1 2356316184 LFPVPKDFQMABRO-IOHHKYDESA-N 441.612 4.177 0 1 IIAF CCN(CC)[C@@H]1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)C1 12749404 KJYLCFIPZIASKR-RUZDIDTESA-N 449.639 4.329 0 3 IIAF CCN(CCn1cccn1)Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12 23144549 OLQHSRPIFJCYPF-UHFFFAOYSA-N 442.995 4.113 0 3 IIAF CC(C)(C)c1[nH]n(-c2ccccc2)c2nc(=O)c(CNc3ccc4c(c3)OCCO4)cc1-2 100518235 RRLOCJMXSOHVSJ-UHFFFAOYSA-N 430.508 4.346 0 3 IIAF O=C(NCCO)c1c(-c2ccccc2Cl)noc1-c1cc(Br)ccc1F 2482010 KYBXQTWMXWEEJP-UHFFFAOYSA-N 439.668 4.286 0 1 IIAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055090 OKPWZHGCOYEHJY-YJLNNSPDSA-N 425.287 4.111 0 1 IIAF CN1CCC(N2CCC(Oc3cccc(C(=O)NCCC4=CCCCC4)c3)CC2)CC1 12471765 HBDNBFDWROQTEG-UHFFFAOYSA-N 425.617 4.244 0 1 IIAF O=C1NC(=O)/C(=C/c2ccc(OC[C@@H](O)COc3ccc(Cl)c(Cl)c3)cc2)S1 27208866 KHHRJPJRTMSQDR-JGSGYBEMSA-N 440.304 4.136 0 1 IIAF C[C@@H](C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21)C(=O)N[C@H](C)c1ccccc1 28824882 CDCUNFFVHNXVSW-GGUMNFRJSA-N 441.531 4.001 0 1 IIAF COc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc1OC 29128162 XZMJQJMORVMAJZ-UHFFFAOYSA-N 447.495 4.046 0 1 IIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)[C@@H]1c1[nH]c(CC)nc1Cl 35971140 FQXBWKQCXFBBLO-LJQANCHMSA-N 443.931 4.167 0 1 IIAF c1ccc(-c2n[nH]c(Nc3ccc4c(c3)OCCO4)n2)c(NCc2ccc3[nH]ncc3c2)c1 66111593 OTWOPLWNMUDINX-UHFFFAOYSA-N 439.479 4.475 0 1 IIAF O=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(CN3CCCCC3)cc(=O)n21 71294430 TUHNTVFCBIOVAO-INIZCTEOSA-N 438.471 4.251 0 1 IIAF CC(C)[C@]1(c2cc(C(F)(F)F)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O 71341656 VBEVDTCMAJCTIQ-OAQYLSRUSA-N 430.382 4.332 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2ccoc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179558 PBDHAFVIAVLLOY-HXUWFJFHSA-N 434.519 4.364 0 1 IIAF Cc1cccc(N2CCN(C[C@@H](O)COc3cccc(C(=O)c4ccccc4)c3)CC2)c1C 84688701 WMDTXGCYUPWHGZ-RUZDIDTESA-N 444.575 4.096 0 1 IIAF O[C@@H]1c2cc(OC3CCCC3)ccc2OC[C@@H]1[C@@H]1COc2ccc3c(c2[C@@H]1O)CCCO3 85593009 LKAUYKAFNFCBNT-KYVQNOJUSA-N 438.520 4.117 0 1 IIAF biogenic,in-vitro CCCCC/C=C/C/C=C/C=C/C=C\[C@H](SC[C@H](N)C(=O)O)[C@H](O)CCCC(=O)O 85996715 OTZRAYGBFWZKMX-GLLNMEDISA-N 439.618 4.311 0 1 IIAF in-vitro Cc1cc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccccc2F)no1 101802271 FVPVOHZCLHZWKY-UHFFFAOYSA-N 449.467 4.397 0 1 IIAF O=C(N[C@@H]1CCCN(Cc2c(F)cccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 147767517 GZQZTDCGZQUWBS-GOSISDBHSA-N 447.489 4.298 0 1 IIAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(C=C(Br)Br)cc1)N2 169300803 AEYFRZGFXCIRPL-KNCOVGOOSA-N 429.152 4.172 0 1 IIAF O=C(OC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12)c1ccccc1 169367978 NUFDHWUEKBIADG-XARADAHVSA-N 444.524 4.089 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC(F)(F)C4)cn3)C2)cc1 169709359 GWLQDPXQNKPTOF-KSFYIVLOSA-N 445.510 4.361 0 1 IIAF O=C(N[C@H](Cc1ccccc1)[C@@H](O)CNCCC(F)(F)F)c1cccc(CCC2CC2)c1 206817137 WWAVDHMIDNYLGR-PKTZIBPZSA-N 448.529 4.273 0 1 IIAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cccc(I)c2[nH]1 586918406 YEEUPHRMYRSSPH-DJJJIMSYSA-N 432.261 4.384 0 1 IIAF Cc1ccc2c(ccc3nc(-c4ccc5ncc(I)n5c4)[nH]c32)n1 587189015 ZIYHULPWGYBELT-UHFFFAOYSA-N 425.233 4.339 0 1 IIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587230550 HVSCTHQCDCUFSJ-NEPJUHHUSA-N 448.283 4.381 0 1 IIAF CC(C)CCOc1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cc1Br 587260471 YRLRITAJUTYSCC-INIZCTEOSA-N 445.361 4.092 0 1 IIAF CCOC(=O)C1CCN([C@@H](C)[C@]2(c3cccs3)CC(=O)c3cc(C)cc(N)c3O2)CC1 587415361 ZFBHKULQGNBKQU-FYSMJZIKSA-N 442.581 4.163 0 1 IIAF O=C(O)CC[C@@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554748 FFAKVYLEOALPEU-REWPJTCUSA-N 426.371 4.392 0 1 IIAF Nc1c(O)cccc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1[C@@H](N)C(=O)O 587626786 XIFZSAKWXZEDHU-CQSZACIVSA-N 433.308 4.245 0 1 IIAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587703821 HCGLQRYIPAJIEH-XYZCENFISA-N 448.258 4.195 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587849716 NBRGPLIPCMPDNF-ORAYPTAESA-N 426.351 4.120 0 1 IIAF Cn1nc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)c(Br)c1C(F)(F)F 587874142 QUAJOJPNQLCLIW-UHFFFAOYSA-N 431.143 3.998 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCC[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]31)N(C)[C@H](C)C2 962629808 IIOYJDBSUCIMAE-VDQVMUTISA-N 430.589 4.443 0 1 IIAF CC(=O)Oc1c(C)c(C)c(OC(C)=O)c(CC[C@@]2(C)NCCc3ccc(O)cc32)c1C 963341129 LBRUACJOGRHCPR-RUZDIDTESA-N 425.525 4.162 0 1 IIAF C[C@H]1c2ccccc2N(S(=O)(=O)c2ccccc2)C[C@@H](C)N1C(=O)Nc1cccnc1 1772631154 HINAVYYLCMEEAV-MSOLQXFVSA-N 436.537 4.274 0 1 IIAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@@H](C[C@H]21)[C@H]1[C@@H](O)CCC(=O)N[C@H]13 1772654180 NYQHEGDUTHUFEX-ZDJIOMTMSA-N 443.628 4.240 0 1 IIAF Cc1cc(OCCO)ccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1 1857590617 LBAKRKFCEDSAKC-UHFFFAOYSA-N 425.456 4.248 0 1 IIAF Cc1cc(Cc2cccc(F)c2)c(=O)n([C@@H](C)C(=O)Nc2ccc(Br)cc2)n1 1857594441 SDSOBMRLFJVSGJ-AWEZNQCLSA-N 444.304 4.244 0 1 IIAF O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccccc2Br)nn1 1857614595 PTTWASJCCSUFNL-OUKQBFOZSA-N 426.314 4.278 0 1 IIAF CCN(CC)CCC[C@H](C)N=c1cc[nH]c2c(=N[C@H](C)CCCN(CC)CC)cc[nH]c12 1857620562 NIAFQXMOBMHTFB-SZPZYZBQSA-N 442.696 4.318 0 1 IIAF O=C(O)C[C@@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@H]1Cc1nc2cnccc2[nH]1 2356727504 JBJJBLSIBNRHNK-GOEBONIOSA-N 448.445 4.012 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)C=C(C)C 2356768170 MUBXKIDUHCCWJE-FGZHOGPDSA-N 426.465 4.393 0 1 IIAF CC(C)CCCCCCCCC[C@]1(O)C=C[C@@H]2N(CCCCCNC(=N)N)CCCN21 2356849838 PYPSNQCVVFXSJL-NOZRDPDXSA-N 435.701 4.399 0 1 IIAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 760717 WULMPJTUUOBXHP-UNMCSNQZSA-N 428.573 4.379 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)NCCCN1CCCC1=O 4214330 NFKMKLXRDFXCNJ-BJKOFHAPSA-N 443.588 4.228 0 1 IIAF CCS[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O 12358300 LABQGOAHNVOQRG-GOSISDBHSA-N 441.471 4.393 0 1 IIAF O=C1Nc2cccnc2N(C(=O)CSC[C@@H]2CCCN3CCCC[C@@H]23)c2ccccc21 26821905 RHVNICICUIGDJK-PXNSSMCTSA-N 436.581 4.310 0 1 IIAF COc1cc2c(cc1OC)[C@@](C)(CCN1CCN(c3ccccc3Cl)CC1)OCC2 27892245 ITXYGSDFURIHJB-XMMPIXPASA-N 430.976 4.357 0 1 IIAF COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(Cl)c3)s2)cc1OCCO 43020587 IXAHGCSQQMXJED-UHFFFAOYSA-N 436.892 4.158 0 1 IIAF CC(C)=CCc1c(O)ccc(-c2coc3cc4c(c(O)c3c2=O)C[C@H](C(C)(C)O)O4)c1O 59728891 BBJBSCHGUMCQQR-HXUWFJFHSA-N 438.476 4.160 0 1 IIAF biogenic Cc1oc(-c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccco2)nc1-c1ccccc1 82165799 LJLKRXNWLFECCU-QGZVFWFLSA-N 429.480 4.069 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@@H](NCC)CC2 88260948 PSEURHOOYNKARX-RPBOFIJWSA-N 446.632 4.338 0 1 IIAF COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 95583671 ZRLPIGUWGVCNHY-BHDDXSALSA-N 434.879 4.400 0 1 IIAF COc1ccccc1OCCNC[C@H](O)COc1ccc2c(c1)[nH]c1c(F)cc(F)cc12 96939556 FUBQCZSSJFFDLR-INIZCTEOSA-N 442.462 4.016 0 1 IIAF CCOC(=O)c1cc2cc(-c3ccnc(C(=O)NCc4ccc(C(=O)O)cc4)c3)ccc2[nH]1 115837213 ZKWIVWMUPDDWHD-UHFFFAOYSA-N 443.459 4.035 0 1 IIAF CC(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccncc3C#N)cc2)C2CC2)CC1 223648888 UJOZVMAGDNOBJF-UHFFFAOYSA-N 432.524 4.234 0 1 IIAF CCN1N=C(C(=O)O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587342031 YKCWPTNGOQIFJJ-OFVILXPXSA-N 446.434 4.066 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(N(C)C)[nH]c4cc(Br)ccc14)[C@@H](C2)C3=O 587419043 RNMULIBKIQLMKW-VBKZILBWSA-N 427.298 4.494 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OC)c(CSc4ncccn4)c1)[C@@H](C2)C3=O 587449089 AQPFPIDEOJUMMA-UUOWRZLLSA-N 434.517 4.449 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)c2c(Br)cc(C)cc21 587461010 VUYZTLPIOCHJFX-NRFANRHFSA-N 430.298 4.253 0 1 IIAF CCn1cc(Br)c([C@@]2(/C=C/N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587497139 KPMKZHWLSKRFQF-VDZCTEQFSA-N 444.373 4.480 0 1 IIAF CCOC(=O)c1c(CNC(=O)OC(C)(C)C)[nH]c2c1c(Br)cc1n[nH]cc12 587623404 SMFPPDVWRUUDRM-UHFFFAOYSA-N 437.294 4.008 0 1 IIAF Cc1[nH]c(-c2ccco2)nc(=O)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587775980 VIDQUPCXBJZVTO-SBKAZYGRSA-N 432.293 4.038 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(C2CCCCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587796500 KRPHPJHKQIVBBE-ZSEKCTLFSA-N 440.353 4.420 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587807595 LZCZHRHYEMFANP-YOKWENHESA-N 432.333 4.492 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 587842860 GSETZCJWINCXPE-XTZNXHDOSA-N 444.753 4.197 0 1 IIAF COc1ccccc1[C@@]1(c2cccc(CN3CC=CC3)c2)NCCc2nc3ccccn3c21 962992627 YECPPPWWCPDRDN-MUUNZHRXSA-N 436.559 4.152 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cc(Br)c(Cl)o2)N1 962992757 MHGOVZSVVCZYEZ-PRHODGIISA-N 427.028 4.315 0 1 IIAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cnc(-c2ccccc2)o1 963132379 ATMNCGTWZKPSPW-QRQCRPRQSA-N 441.509 4.308 0 1 IIAF COc1ccc2c(c1OC)[C@@]1(CCc3ccccc3OC1)N(C(=O)c1ccccc1N)CC2 963141010 OCULWJYAKAFIBT-MHZLTWQESA-N 444.531 4.205 0 1 IIAF COc1cc2c(cc1OC)[C@H](c1ccc(C(C)=O)s1)N(C(=O)c1ccccc1N)CC2 963154672 DFKJCVZPWVQKQZ-HSZRJFAPSA-N 436.533 4.338 0 1 IIAF O=C1C[C@H](c2ccco2)C[C@]2(C1)N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963187336 CYLXGCVJXHLTHQ-GEDNVKPRSA-N 427.806 4.283 0 1 IIAF CCCCOc1ccc([C@]2(c3cccc(C)n3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963474594 WQNQHZSLGCOEFD-HOFKKMOUSA-N 446.547 4.474 0 1 IIAF COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccncc1 1857556220 PVRVATYEEPHQAB-PXNMLYILSA-N 435.299 4.098 0 1 IIAF CC(=O)c1c(OCCCN2CCN(c3cccc(F)c3)CC2)ccc2c(C)cc(=O)oc12 1857640168 QEPRVEDPLBQHQT-UHFFFAOYSA-N 438.499 4.034 0 1 IIAF COc1ccccc1N1CCN([C@@H]2CCCN(C(=O)c3cccc(-c4ccco4)c3)C2)CC1 61969718 JYWQBPSESWPLSC-HSZRJFAPSA-N 445.563 4.382 0 3 IIAF CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)[C@@H]1CC(=O)[C@@]1(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@H]21 3978278 WLKZRTPUMRBWMX-QOMHFFOSSA-N 438.520 4.198 0 1 IIAF in-vitro CC(C)c1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4045626 GFCWCKLOBCLZLF-VWNXMTODSA-N 437.584 4.103 0 1 IIAF Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2noc3c2CCCC3)C1 11995921 WECPEXQWDYELIK-QGZVFWFLSA-N 449.580 4.359 0 1 IIAF COc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)C)c(Cl)cc1Cl 13642810 VJHQQVOFWCXUBZ-UHFFFAOYSA-N 428.345 4.300 0 1 IIAF COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 13756901 NAIPHDYWZLQDLJ-GOSISDBHSA-N 441.959 4.092 0 1 IIAF CSCC[C@H](NC(=O)c1ccc(NCc2cccnc2)cc1-c1ccccc1)C(=O)O 13781611 YYOOENQDIGKYBJ-QFIPXVFZSA-N 435.549 4.297 0 1 IIAF CCCC[C@@H]1CCCO[C@@](C(=O)NCc2ccc(S(C)(=O)=O)cc2)(C(F)(F)F)C1 13829020 NDHHQHSGARMBLZ-BEFAXECRSA-N 435.508 4.014 0 1 IIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccnc2Cl)[C@H]1c1cccs1 20508187 NUNMGLFSLFCQFK-RBUKOAKNSA-N 441.940 4.362 0 1 IIAF CCCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1[C@H](Cc1ccc(O)cc1)C(=O)OC 28135715 CYRRIZADGIHBIE-SQHAQQRYSA-N 445.515 4.260 0 1 IIAF CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2C)N2C1=N[C@@H]1CCC[C@@H]12 28755463 KDXZBFTZEIQHHQ-YADHBBJMSA-N 439.563 4.403 0 1 IIAF Cc1ccnc(N2C(=O)CS[C@H]2c2c(Br)cccc2Br)n1 40408218 VRVQQAXQCQKWNH-ZDUSSCGKSA-N 429.137 4.089 0 1 IIAF CC1(C)CCc2cc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)ccc2O1 45245869 NQHYTSQZQHHSNR-UHFFFAOYSA-N 448.611 4.286 0 1 IIAF O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)c1ccccc1OC(F)(F)F 64277724 HTUBSQKLDNWSEN-SFHVURJKSA-N 442.503 4.481 0 1 IIAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCC3)[nH]c3ccc(Cl)cc23)c1 71329053 DQAHTOGPWKESEP-UHFFFAOYSA-N 445.972 4.054 0 1 IIAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 82126085 SFVNVTBWVMDBEE-MSOLQXFVSA-N 436.556 4.071 0 1 IIAF COc1cccc(CNc2nc(NCCCOC(C)C)nc3cc(OC)c(OC)cc23)c1 82126233 BVRUYQOFZRQVHV-UHFFFAOYSA-N 440.544 4.495 0 1 IIAF CC[C@H](C)c1nc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]c1=O 82232180 AAPPKESITOTWTB-AWEZNQCLSA-N 431.462 4.177 0 1 IIAF c1ccc2c(c1)nc(NCCNCCNc1nc3ccccc3n3cccc13)c1cccn12 84711005 YQEHTJNWHUTKFM-UHFFFAOYSA-N 435.535 4.402 0 1 IIAF O[C@@H](CSc1nnnn1-c1ccccc1)Cn1c(-c2ccccc2)cc2ccccc21 84728369 WBRYOTDYDXBOSP-OAQYLSRUSA-N 427.533 4.437 0 1 IIAF CN[C@H]1CCc2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2[C@H]1Cc1ccccc1 88260879 SPTCBYCVSNSCNG-FTJBHMTQSA-N 434.605 4.334 0 1 IIAF CC1(C)Cc2cc(Cl)ccc2C(N[C@H](Cc2cscc2-c2cc[nH]n2)C(=O)O)=N1 96908796 AJLMEBVBHHQLGT-GOSISDBHSA-N 428.945 4.158 0 1 IIAF O=C(NCc1ccccc1)c1c(-c2ccccc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 101908702 LQLMJUPQNNCGMW-UHFFFAOYSA-N 440.286 4.010 0 1 IIAF CCOC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)N=C1C 103540492 IZGGZLPEXFQKCT-YIRPMMGJSA-N 434.492 4.133 0 1 IIAF COc1ccc(CN(Cc2ccc(F)cc2F)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115731766 MNGGCNGLUSIXIG-UHFFFAOYSA-N 447.459 4.063 0 1 IIAF CCC[C@@H](C)C(=O)N1CCC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166427167 NTWCVRSXRCEMPQ-GOSISDBHSA-N 436.556 4.435 0 1 IIAF N[C@H]1CCCN(c2nc(-c3n[nH]c4cnc(-c5cccnc5)cc34)ccc2C(F)(F)F)C1 205267371 UIQIHRNBPQGQQH-AWEZNQCLSA-N 439.445 4.028 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)c(F)c1 220237176 VBIWEXRYPSYCFG-UHFFFAOYSA-N 425.894 4.267 0 1 IIAF Cc1ccc(-c2ncccc2C)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ccc(F)cn2)C3)n1 226078985 LGDXMPZOSAKKHW-CUWPLCDZSA-N 432.499 4.367 0 1 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 299873607 ABLXQKCOONJZPY-SOVGHPHASA-N 425.287 4.111 0 1 IIAF Cc1cc(Br)ccc1OCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586982063 ZNZFTYCFSUMHOB-UHFFFAOYSA-N 440.301 4.272 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587050486 OJUVHQLLUXCXHL-VOTSOKGWSA-N 438.875 4.189 0 1 IIAF Brc1ccnc2[nH]c(/C=C/c3cccc(I)c3)nc12 587183912 LBRFEPMQEVIZIN-SNAWJCMRSA-N 426.055 4.495 0 1 IIAF CCCCCOc1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2cc1Br 587256412 IBZUQPSRVDRJIT-CQSZACIVSA-N 440.382 4.496 0 1 IIAF CC(=O)OC[C@]1(c2ccc(Cl)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327935 ILPSXQNBZSJHSG-JTHBVZDNSA-N 441.842 4.397 0 1 IIAF CN(C)/C=C1\CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515849 WGELRAIOEMWOIJ-XPGGBCAFSA-N 426.557 4.356 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OC(=O)c3cnn(C)c3)cc2)N1 587761470 USERIFOCNLIAAF-YUNKPMOVSA-N 444.304 4.165 0 1 IIAF Cc1ccccc1[C@@]1(CN2CCOCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587766534 NWFKTUKSTQHNNY-KSFYIVLOSA-N 433.365 4.007 0 1 IIAF CCOC(=O)CCCCC[C@@]1(c2ccccc2CN2CCC2)NCCc2c(C)ccnc21 963072609 UEDLLNBMYFFITR-MHZLTWQESA-N 435.612 4.499 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(Br)nc2)N1 963169098 GWZSZTZNRYSPAQ-IINYFYTJSA-N 435.627 4.205 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2coc3cc(F)ccc3c2=O)N1 963179827 ZYEISIWTOKIKGB-GUYCJALGSA-N 441.764 4.293 0 1 IIAF CC(=O)Nc1cc(-c2ccc(F)cc2F)cc(-n2cnc3cc(C4=NCCN4)ccc32)c1 1772610313 QFYIOHKQVJGFJH-UHFFFAOYSA-N 431.446 4.279 0 1 IIAF COc1cc([C@@H]2OC[C@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1OC(=O)C=C(C)C 2356661324 XJVXQEIBATWABO-GXZJQHSTSA-N 438.476 4.371 0 1 IIAF CC[C@H](C)[C@@H]1O[C@H](C=CC=CC(=O)O)[C@H](O)[C@@H]2[C@@H]3CC=C(C)C[C@@H]3C=C(C)[C@@H]2[C@@]1(C)O 2356722680 NEZOHSNNESSNOS-NVWMPGAKSA-N 430.585 4.274 0 1 IIAF O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(C(F)(F)F)c1 3979800 BGIIQHLOAQSIFC-RBUKOAKNSA-N 429.479 4.415 0 1 IIAF C[C@H](CNC(=O)c1cn(C2CCCCC2)cc(C(=O)NC(C)(C)C)c1=O)c1ccccc1 14955988 XZOLITCEAIQADT-GOSISDBHSA-N 437.584 4.415 0 1 IIAF CC(C)CCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O 15968422 LLEOAXWBLPFJTM-OPAMFIHVSA-N 444.535 4.398 0 1 IIAF biogenic O=c1nc(SCc2ccc(F)cc2)n(CCc2cccs2)cc1Cc1cncnc1 26573244 ZWOYQNPKBLMNAO-UHFFFAOYSA-N 438.553 4.360 0 1 IIAF O=C1NC(=O)[C@@H](Cc2ccc(OC[C@@H]3CCCN3c3ccc4ccccc4n3)cc2)S1 26576291 ATPRAFXRZSTZBN-GHTZIAJQSA-N 433.533 4.177 0 1 IIAF COC(=O)[C@]12CCCN1C[C@](Cc1ccc3ccccc3c1)(NC(=O)OC(C)(C)C)CC2 26578088 DQTPASJHHDKYEQ-IZZNHLLZSA-N 438.568 4.447 0 1 IIAF Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4cccc(C(F)(F)F)c4)s3)cc12 34630766 GGQSOEXSCZITMC-HNNXBMFYSA-N 432.475 4.391 0 1 IIAF O=C1c2[nH]ncc2[C@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C12CCCC2 49037653 FEVSHGTXBDMNIX-KRWDZBQOSA-N 439.459 4.080 0 1 IIAF COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C 68205982 DJUIWDIVXGOXBA-SANMLTNESA-N 439.494 4.314 0 1 IIAF CC(C)CNC(=O)[C@H](Cc1c[nH]cn1)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1 82192155 CMJCOWAAVFGQQL-INIZCTEOSA-N 437.491 4.347 0 1 IIAF CN(C)[C@H]1CCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2Br)C1 95555385 GLYCYIJDJBGWSR-AWEZNQCLSA-N 433.371 4.060 0 1 IIAF COCCOc1ccccc1NC(=O)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 95576733 KEWOMAXHGIMGIW-JOCHJYFZSA-N 437.515 4.400 0 1 IIAF COc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCCCC2)ccc1OC(C)=O 103896937 YZCGVTQSVQHXFE-HSZRJFAPSA-N 438.524 4.441 0 1 IIAF C[C@@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1 117687067 WJACAVVBTBQPNZ-OAHLLOKOSA-N 446.534 4.170 0 1 IIAF CN(C)c1ccc(C(=O)N2CCN3C(=O)c4ccccc4[C@@]23c2ccc(Cl)cc2)cc1 207126366 NVRYIVCVBIQERR-VWLOTQADSA-N 431.923 4.219 0 1 IIAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N[C@H]6CCOC6)cc5c4)n3c2)cn1 219866684 OFEAZIACSKSQLR-SFHVURJKSA-N 443.536 4.030 0 1 IIAF CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@]1(OC(C)=O)[C@@H]2[C@]1(C)CCC2=C(CCCC2(C)C)[C@H]1C 238763205 PDURMANURHSGCI-IBVLZQAOSA-N 434.529 4.040 0 1 IIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H]2OC[C@@]2(CCCCc2ccccc2)C[C@H]3[C@H]1C5 253634986 XGNOSTNMNVXBPR-PZGZPCIBSA-N 431.576 4.469 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C 299880774 MVLSULYKBUZNJW-WTOJEQQXSA-N 438.612 4.326 0 1 IIAF CC(C)(C)c1ccc2c(c1O)C[C@H]1N(C(=O)[C@H]3CC[C@@H](C(N)=O)CC3)CC[C@]2(C)C1(C)C 473183390 YLWURBSKLKOQFW-JKYMQJNBSA-N 440.628 4.422 0 1 IIAF O=S(=O)(c1cc(-c2nc3c(Cl)ncnc3[nH]2)ccc1Cl)N1CCc2ccccc21 586955682 SBJYRYFCQBNDEG-UHFFFAOYSA-N 446.319 4.078 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2c1 587080816 SSHAKFQDIQKCGB-QGZVFWFLSA-N 445.976 4.019 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(/C=C/C(=O)Nc3ccc(F)cc3)nc2c1 587166600 FEKQTCZEYCSNSQ-BQYQJAHWSA-N 432.249 4.293 0 1 IIAF O=C(O)CCN(CCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)Cc1ccccc1 587194095 ZZKFPHRRTKDIPM-UHFFFAOYSA-N 442.388 4.131 0 1 IIAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(Cl)cc(Br)c2[nH]1 587194700 XTPODVGDXITIIH-GFCCVEGCSA-N 431.762 4.496 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1c(N3CCCCC3)nc3ccc(C)cn3c1=O)CC2=O 587480807 FOZMTJIPJXZCGD-NRFANRHFSA-N 447.535 4.358 0 1 IIAF O=C(O)CC[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570834 MEXRZIKGMQIVKK-REWPJTCUSA-N 426.371 4.392 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587594607 OYLQPKIDDDAKIQ-QGUKFAFCSA-N 430.456 4.375 0 1 IIAF Cc1c(C(=O)c2c(C(F)(F)F)[nH]c3c2c(Br)cc2n[nH]cc23)cnn1C 587621879 NIGYIGQUSFKQCS-UHFFFAOYSA-N 426.196 4.098 0 1 IIAF Cc1ccccc1[C@]1(CN2CCOCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587766532 NWFKTUKSTQHNNY-AOMKIAJQSA-N 433.365 4.007 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3c(OC)ccc(OC)c3OC)nc2c1 587792476 ICLPYLHMIBMMPY-UHFFFAOYSA-N 435.274 4.195 0 1 IIAF C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N[C@@H](CC1CCCCC1)c1ccccc1 618015184 XFXFBIFUYICFEH-RCGJGYDGSA-N 434.584 4.022 0 1 IIAF O=C(CC1CCCCC1)N1CCN(c2ccc(-c3nn[nH]n3)cc2Cc2ccccc2)CC1 621476141 SPGFLIAGIFTYBN-UHFFFAOYSA-N 444.583 4.077 0 1 IIAF COc1cc(OC)c2c(=O)cc(N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)oc2c1 653708720 ASDVBWDRBPIGEL-UHFFFAOYSA-N 448.441 4.151 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2nc3ccc(Br)cc3o2)N1 962952614 IFQDTEOTBYKCQE-ABAIWWIYSA-N 443.631 4.210 0 1 IIAF COc1cc2nc(N(C)CC3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC 1772583726 GDWIBPWOSOTLGZ-UHFFFAOYSA-N 427.593 4.170 0 1 IIAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OCC=Cc4ccccc4)[C@]2(C)[C@H]1O)C(C)(C)O3 2356490985 BFDBVGLITSPRSU-MOOVHQDKSA-N 428.569 4.381 0 1 IIAF COc1cc(/C=C/c2cc(O)cc3c2[C@@H](c2ccc(O)c(OC)c2)CC(=O)O3)ccc1O 15262409 HUNGNQPYCWAZFI-YWPBOTNQSA-N 434.444 4.432 0 1 IIAF Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 102643421 ZDOJDOMDUGTWHV-RWQQGDIJSA-N 438.549 4.407 0 1 IIAF CCCNC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 210613943 OXIGTXFNGDQLCW-UHFFFAOYSA-N 448.489 4.091 0 1 IIAF F[C@@H]1CCN(CCOCC2[C@H]3CN(c4ncnc5scc(-c6ccccc6)c45)C[C@H]23)C1 223005692 WUXNGNKVPHAHCJ-QYZOEREBSA-N 438.572 4.101 0 1 IIAF CC(C)(O)CCc1c(O)cc(O)c2c1O[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)CC2=O 473085862 YRFONVUVHGLFMJ-OAQYLSRUSA-N 440.492 4.398 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cncc(Br)c3[nH]2)cc1 586948706 LDJSXNPGRYKQTM-UHFFFAOYSA-N 443.326 4.497 0 1 IIAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(Br)c(Br)cc2[nH]1 586962115 OMYYMJKMCJUFJL-YFKPBYRVSA-N 445.140 4.019 0 1 IIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cncc(Cl)c2[nH]1 586978360 POOISDQPFAHPJT-JTQLQIEISA-N 446.530 4.084 0 1 IIAF Brc1cnc2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc2c1 587018702 LKNMOLIRRPTKKE-UHFFFAOYSA-N 429.299 4.206 0 1 IIAF COC(=O)c1cc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2cn1 587021583 PEXIBGSYGMVUEN-UHFFFAOYSA-N 428.477 4.674 0 1 IIAF C[C@]1([C@H](N=O)C(=O)Nc2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332969 GZDBPBJSRWZDSR-BKULYWANSA-N 434.423 4.423 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(Cl)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335870 WZPDTXXIOHJYPM-REWPJTCUSA-N 441.842 4.397 0 1 IIAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Cl)c1O[C@H](C)C(=O)O 587422510 QDUPKNGEABRODT-JTBRIISXSA-N 432.856 4.088 0 1 IIAF O=C(O)c1ccc([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587588046 RMXJCLXVIVKSPI-NVQXNPDNSA-N 439.423 4.391 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(C(F)(F)F)cc12 587713355 NGLOXIGWEFOOSB-RBHXEPJQSA-N 429.211 4.337 0 1 IIAF CCn1ncc(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587721331 PBQGFWWYWBEDLY-GIGQVBGESA-N 444.295 4.381 0 1 IIAF CC(=O)Nc1ccc([C@]2(CCC(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587744174 QYJDTOMOELAUGX-GTJPDFRWSA-N 449.320 4.189 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587800821 ZOAYVPDYQQBMAQ-ZSEKCTLFSA-N 434.305 4.154 0 1 IIAF CNCCN(C)C(=O)[C@H](C)C1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1857751213 KGPLDOIMINISSS-VHXBTASSSA-N 440.584 4.205 0 1 IIAF CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(C)C[C@H](c3ccccc3)N(C)CCN12 2356822650 FXPKZFSIMQQDED-OFNKIYASSA-N 426.948 4.132 0 1 IIAF CCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1N(C)Cc1cccs1 61907945 GTYVVZQCJTWZAE-UHFFFAOYSA-N 448.548 4.253 0 3 IIAF CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1nc(-c2ccccc2)cs1 1482436 QRDCGUPZMDVPDA-IBGZPJMESA-N 439.562 4.219 0 1 IIAF O=C(O)C[C@@](O)(C[C@H](O)CCCCC[C@H]1c2ccccc2-c2cc(Cl)ccc21)C(=O)O 1903715 NWMCGXXCROFMNW-YLNUKYHNSA-N 446.927 4.444 0 1 IIAF COc1ccccc1CN(C)C(=O)c1c(-c2ccc(F)cc2)c2cccnc2c(=O)n1C 13742638 LWYMXWUYNBSRSM-UHFFFAOYSA-N 431.467 4.020 0 1 IIAF Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(N(C)C)cc3)nc(-c3ccc(C)o3)n2)n1 29127723 WLMUFMKHAZAXJK-UHFFFAOYSA-N 430.512 4.095 0 1 IIAF COc1ccc([C@H]2/C=C/CN(C(=O)C3CCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 34961573 ZTCYQUWMIHXYDP-PTGVWUEVSA-N 436.527 4.493 0 1 IIAF C[C@H](C(=O)N[C@H](C)c1ccccc1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 40619780 CDCUNFFVHNXVSW-QZTZHPFYSA-N 441.531 4.001 0 1 IIAF Cc1ccc([C@@H]2Oc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1 72119920 BZTYLVNAMCOAAZ-DEOSSOPVSA-N 439.471 4.078 0 1 IIAF [C-]#[N+]c1cn(S(=O)(=O)c2cc(OC)c3c(c2)c2c(n3C)C[C@@H]3CC[C@@H]2N3)c2ccccc12 100633132 YFZAJWSQJHSIOZ-KSSFIOAISA-N 446.532 4.279 0 1 IIAF CCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)OC(C)(C)C)n1 114389766 QGKMQYPNJKNQSH-INIZCTEOSA-N 441.575 4.119 0 1 IIAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(Nc2ccc(F)cc2F)cc1C(F)(F)F 143488270 OJJCQFOTNUROSV-CYBMUJFWSA-N 436.402 4.185 0 1 IIAF COc1ncccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cn1 169696975 ADWNQHSDAGSUJD-MRXNPFEDSA-N 442.317 4.018 0 1 IIAF CNc1nc(Nc2cc(OC)c(C(=O)N3CCC(F)(F)CC3)cc2Cl)ncc1Cl 169705089 DVZGLVYBPNQKTL-UHFFFAOYSA-N 446.285 4.449 0 1 IIAF CN(c1cnc2cc(F)ccc2n1)[C@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1 203539116 YDDOYBKUNHZOGI-HNNXBMFYSA-N 438.890 4.455 0 1 IIAF COc1ccc(C(=O)O[C@H]2CC(C)=C[C@@H](OC(C)=O)[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1 238764358 OXKMNBITZDQOOE-FSHOYSFVSA-N 430.541 4.306 0 1 IIAF COCCOc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12 261173132 UGNDZOQENAWXAW-UHFFFAOYSA-N 440.507 4.188 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(F)c(C)c2[nH]1 586956242 BHPDRCXFNVLHMN-UHFFFAOYSA-N 437.496 4.437 0 1 IIAF Cc1nc2[nH]c(C[C@H](N)c3ccc(Br)cc3F)nc2cc1Br 587142449 AQTMCZGVUZMGTM-LBPRGKRZSA-N 428.103 4.173 0 1 IIAF COc1cc(-c2nc3cc(C)c(Br)cc3[nH]2)ccc1OCC(=O)NC(C)C 587223844 NYHJMYYTZGXQOF-UHFFFAOYSA-N 432.318 4.213 0 1 IIAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587225761 SUFKKAGISQHJON-JTQLQIEISA-N 442.235 4.428 0 1 IIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)NC(=O)CC4)[C@@H]2CCCO[C@@H]2C1(C)C 587240350 TWCJBZDAAVONFW-PBPZHQAMSA-N 440.544 4.003 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(C)(C)Oc2cc(OCC(=O)O)ccc21 587486395 XNSBBBIIXSBNIK-XMMPIXPASA-N 426.465 4.230 0 1 IIAF COc1cc(C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(OC)c1OC 587590758 DNNCRSNUMVYMKP-PXDATVDWSA-N 436.460 4.381 0 1 IIAF COc1ncc(Br)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587688500 XTFDFZABSHVVNK-GLEZIHRCSA-N 430.115 4.378 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)C(F)(F)Br)N1 587706127 OWZDRJLEFJDYFS-CPFSXVBKSA-N 429.074 4.285 0 1 IIAF Cc1cccc(C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)c1O 621428668 ZTDZHOCDCQIKKJ-APOCOGJHSA-N 435.545 4.419 0 1 IIAF COc1ccc2nc([C@H]3[C@H]4c5cc(Oc6ccnc7c6CCC(=O)N7)ccc5O[C@H]43)[nH]c2c1 1772626370 UNNGALKDEBMNHV-XPWALMASSA-N 440.459 4.286 0 1 IIAF O=C(CC(=O)Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1)Nc1cc(F)cc(F)c1 1857588962 NFEFCHHFONMKLC-FNORWQNLSA-N 433.418 4.374 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356397570 FEVXSTNMFZVSIL-ZTYATMKPSA-N 429.645 4.258 0 1 IIAF COc1cc([C@@H]2Oc3c(OC)cc(C=Cc4cc(O)cc(O)c4)cc3[C@@H]2CO)ccc1O 2356683955 IAVPPBSOVIMKKR-RDPSFJRHSA-N 436.460 4.201 0 1 IIAF O=C(NCCCN1CCCC1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4049240 PRJHSLALXYGMLB-RBBKRZOGSA-N 429.923 4.173 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCN(CC)CC)c1 4055151 HISANCNNLCPBSK-GGAORHGYSA-N 443.975 4.289 0 1 IIAF CCS(=O)(=O)Nc1cccc([C@@H](c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1 13761612 NGAVDUHEDAGRSG-FQEVSTJZSA-N 431.554 4.308 0 1 IIAF COc1cccc(CNc2nc(-c3cccnc3Nc3cc(OC)cc(OC)c3)n[nH]2)c1 28530275 RPIUOKRPYRPZNO-UHFFFAOYSA-N 432.484 4.248 0 1 IIAF COc1ccc2[nH]c([S@@](=O)Cc3cc(N4CCCCC4)c(Br)cn3)nc2c1 29570844 CMKNCJBRUHFRKG-HHHXNRCGSA-N 449.374 4.027 0 1 IIAF CC(=O)N[C@@H](COC(C)=O)[C@H](O)[C@@H](CCCCCCCCCCCC(C)C)OC(C)=O 39165563 RGQKFXZATXMRTA-VXNXHJTFSA-N 443.625 4.294 0 1 IIAF C[C@H](Oc1cc(-c2cnc3cc(CO)ccn23)sc1C(N)=O)c1ccccc1Cl 43025515 KVKSYIHBOFOTSG-LBPRGKRZSA-N 427.913 4.447 0 1 IIAF CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(-c3ncnc4c3ccn4C)cc2)c1 73276960 HENQQNHTKQZKIP-UHFFFAOYSA-N 428.496 4.418 0 1 IIAF CCN(CC)c1nc(NCc2ccc(OC)c(OC)c2)nc(Oc2ccc(OC)cc2)n1 82066248 ZKJVNHHYQZMHCW-UHFFFAOYSA-N 439.516 4.148 0 1 IIAF CCCCOCCOC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081657 HNXHHTYQFUIBSS-QGZVFWFLSA-N 431.558 4.099 0 1 IIAF COc1ccc(Nc2cc3c(cn2)nc(NCc2ccc(OC)c(OC)c2)n3C)c(OC)c1 82083390 OXNYKKQJXOCYFW-UHFFFAOYSA-N 449.511 4.358 0 1 IIAF COc1ccccc1CCNC(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccccc1 82133965 XFPAGHCIGOARIE-UHFFFAOYSA-N 430.552 4.361 0 1 IIAF CCN[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1 88260961 FAYUCAHTDVXZKE-IZZNHLLZSA-N 440.653 4.199 0 1 IIAF O=C(NC1CCCC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874487 JUXDTGOJFVTCOU-ZNZIZOMTSA-N 433.596 4.230 0 1 IIAF C[C@@H](c1ccc(-c2ccc(=O)[nH]c2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O 96178579 JYHZBTNLTRKDMQ-HFJWLAOPSA-N 445.519 4.106 0 1 IIAF CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2cscc2-c2ncco2)C(=O)O)=N1 96908793 ZEJNQUIGUGMNSK-KRWDZBQOSA-N 429.929 4.423 0 1 IIAF CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC2c3ccccc3C1c1ccccc12 103228189 NMXAQLCLRNMFQA-OONXHFSZSA-N 441.527 4.280 0 1 IIAF C[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1 116231903 AVFSFVQKIPZUOQ-KRWDZBQOSA-N 425.492 4.105 0 1 IIAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCc2cc(C3CC3)[nH]n2)cn1 149269053 PMSTWQVGRCCXDI-UHFFFAOYSA-N 429.480 4.155 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(F)c(Cl)c2)cn1 221910212 SUNCNPZABKTXGR-NVGCLXPQSA-N 448.861 4.311 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C(=O)C3CCCCC3)CC2)n1 222621392 OHYVQQWFOBEUKA-FXAWDEMLSA-N 443.592 4.077 0 1 IIAF C/C=C(/C)C(=O)OC[C@@H](C)[C@@H]1[C@@H](OC(=O)/C(C)=C\C)C/C(C)=C/CC[C@]2(C)O[C@@H]2[C@@H]1O 238742002 AIYUBYPLDAUXRO-CDZJPZBWSA-N 434.573 4.275 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(Cl)cnc3[nH]1)C(=O)OC2 586914728 AFAXLYKOQVLBER-NYYWCZLTSA-N 427.888 4.426 0 1 IIAF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(S(=O)(=O)CC)cc4[nH]3)ccc12 586919251 YAZAUQJLXIYGNK-UHFFFAOYSA-N 440.521 4.385 0 1 IIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccnc(Cl)c2[nH]1 586978524 VUFKVGXEGZTTIM-VIFPVBQESA-N 446.530 4.084 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2c1 587116014 JQOQEUHROUNLJN-UHFFFAOYSA-N 449.458 4.270 0 1 IIAF COc1cc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2cc1F 587140177 HWAZHENSVXASJZ-UHFFFAOYSA-N 433.411 4.457 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1ccccc1Cl)CC2=O 587462871 RWHRCTQTKQHWIF-HSZRJFAPSA-N 430.884 4.381 0 1 IIAF CCOc1cc(-n2nc(-c3ccc(OCC)c(OCC)c3)c3ccccc3c2=O)ncn1 587668898 HZTNQSKUKXXEEU-UHFFFAOYSA-N 432.480 4.039 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(C(=O)O)Oc3ccc(Cl)cc32)N1 587698228 NFMNAGFROMPXHN-AYLIAGHASA-N 438.680 4.380 0 1 IIAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cccn1 587759453 LAHNMDLCUIXQNW-ASSNKEHSSA-N 430.321 4.465 0 1 IIAF Cc1cc(C)n(C[C@@]2(c3cccc(N)c3)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587762793 GDHYGEBUEQAMKB-DMZKTXOQSA-N 443.364 4.462 0 1 IIAF CCOC(=O)[C@]1(CC(=O)C2CCCCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800770 YYUVKSZCUODEJI-YEJXKQKISA-N 440.353 4.420 0 1 IIAF CCOC(=O)C[C@@]1(c2cccc(OC)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587804329 AWEDNEWFDKEYNU-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF Cc1cc(N2CCOCC2)nc(NCCCCNc2ccnc3cc(Cl)ccc23)n1 653873827 WIYBRINOLQFNEV-UHFFFAOYSA-N 426.952 4.127 0 1 IIAF COC[C@@]1(CCCNC(=O)OC(C)(C)C)c2cccc(F)c2CCN1[C@H]1CCSC1 962697817 BGEXCAJTMJGNLC-SBUREZEXSA-N 438.609 4.336 0 1 IIAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N(C)C3CCN(C)CC3)cc2)[C@@H](N(C)C)C1 1772627994 XJYUBWQEKFJNIY-VPUSJEBWSA-N 438.635 4.194 0 1 IIAF CC(C)=CCc1c(O)cc(O)c(C=O)c1C(=O)c1c(O)cc(C)c(Br)c1O 1857583332 XQQMKKZSDZTYML-UHFFFAOYSA-N 435.270 4.132 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356375096 PJCWEEQFPAZSDK-XWEPOHSLSA-N 431.661 4.338 0 1 IIAF CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C1CN(C(c2ccccc2)c2ccccc2)C1 2356761794 CITUMNNQLWFKLD-AHWVRZQESA-N 431.624 4.431 0 1 IIAF CCCCc1nn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1536106 STODEQQYGGTXOS-UHFFFAOYSA-N 431.544 4.083 0 1 IIAF investigational COc1ccc(C(=O)N[C@H](C)c2ccccc2Cl)cc1OC1CCN(C(C)=O)CC1 12578891 KRCWOEQAKHSZDV-OAHLLOKOSA-N 430.932 4.229 0 1 IIAF COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(Cl)c2)CC1 13526306 FMZGBSVSSSJNBU-VAWYXSNFSA-N 427.976 4.080 0 1 IIAF c1ccc(CO[C@@H]2[C@H]3OC[C@H](O3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1 15218151 JSRSLTCFTYHIRT-VQHLWIOESA-N 432.516 4.498 0 1 IIAF CC(C)CCCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12 45284252 ZRYMFGMDAPPCLU-UHFFFAOYSA-N 437.452 4.455 0 1 IIAF O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccn3)n(CC(=O)N3CCOCC3)c2c1 45373046 YWGWEDCARRECND-UHFFFAOYSA-N 447.535 4.308 0 1 IIAF COc1cccc(/C=C/c2nc3ccc(OC)cc3c(=O)n2-c2ccc(C(=O)O)cc2)c1 58574938 NCIFKAOZYHETRY-AWNIVKPZSA-N 428.444 4.272 0 1 IIAF CC(C)N1CCC[C@@H](COC(=O)c2ccccc2N2C(=O)C[C@H](Cc3ccccc3)C2=O)C1 73198376 OEGVJZFGLYQAFE-YADHBBJMSA-N 448.563 4.086 0 1 IIAF O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)c1csc(Nc2ccccc2)n1 82080960 FEQZJWMYQHTHDU-FQEVSTJZSA-N 434.565 4.240 0 1 IIAF CC[C@@H](C)NC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc(F)cc1 82140876 QPRWZNUFAHJCDP-OAHLLOKOSA-N 438.503 4.440 0 1 IIAF CNc1nc(-c2ccc(-n3cnc(C)c3)c(OC)c2)nn1-c1cccc(C(F)(F)F)c1 141473704 HATJLUYZMFJYFR-UHFFFAOYSA-N 428.418 4.498 0 1 IIAF COc1cccc(CNC(=O)c2nc3cccc(OCCC4CCCCC4)c3c(=O)[nH]2)c1 149294082 RPWSTFIWKPQTIS-UHFFFAOYSA-N 435.524 4.211 0 1 IIAF COc1ncccc1[C@@H]1[C@@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)nc1 169695097 SLFAUUBWUXTUJK-RTBURBONSA-N 449.532 4.102 0 1 IIAF COc1ccc2[nH]c(C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3)c(C)c2c1 169703180 KYUYLIFDWRDPKP-UHFFFAOYSA-N 446.507 4.226 0 1 IIAF CCc1ncc([C@@H](CNC(=O)c2c(F)cccc2Cl)N2CCC(F)(F)CC2)cn1 207676576 VPKCKZQRLNGPGA-MRXNPFEDSA-N 426.870 4.034 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2c1 586895053 MVYIDIDNNUURNV-UHFFFAOYSA-N 435.549 4.468 0 1 IIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5ncc(F)cc5[nH]4)[nH]c23)cc1 586952739 GWFXBXSULVEHJG-UHFFFAOYSA-N 437.456 4.055 0 1 IIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 586983828 CVSKPCCARWIKBR-LBPRGKRZSA-N 428.117 4.447 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3ncc[nH]c-3n2)[C@H]1c1cccc(Cl)c1Cl 587053941 BBSHBFRDOFYGKS-OAHLLOKOSA-N 430.295 4.176 0 1 IIAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(OC)nc1OC 587342138 ZBGXZWBSDUJVCQ-HYBUGGRVSA-N 439.439 4.226 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587533768 VKUMRULMOBLRGA-DEOSSOPVSA-N 427.566 4.477 0 1 IIAF COc1cc(Br)cnc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587679568 FTFGIFOPESSDSJ-BCTVWOGZSA-N 430.115 4.378 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(F)cccc2N2CCOCC2)N1 587723619 XZTKHMWMLQNGSD-ZSEKCTLFSA-N 437.328 4.362 0 1 IIAF COc1ccc2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)n(C)c2c1 587772028 UYGRIVNMXRUSLB-BIBXISHDSA-N 431.305 4.072 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(C)c(Cc2ccccc2)c(O)n1 587867861 DAYIXTFMZFUSMD-UHFFFAOYSA-N 441.413 4.357 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(COc2ccc(OC)cc2)n1 587873219 WQSHQXZBTOKYTE-UHFFFAOYSA-N 436.443 4.018 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](Cn2ccsc2=NC(C)=O)(c2ccccc2)N1 962941040 BHXTXOCYEVEAQB-CLOONOSVSA-N 430.577 4.346 0 1 IIAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(CN2CCc3c(cccc3C(F)(F)F)C2)cc1 1772607222 VVTRMERKWHMMTA-HNNXBMFYSA-N 428.458 4.478 0 1 IIAF COc1ccc([C@@H]2SCC(=O)N2NC(=O)Nc2nc3ccc(Cl)cc3s2)cc1 1857557468 MLUDNDZSARTNFM-INIZCTEOSA-N 434.930 4.269 0 1 IIAF O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(OCc4ccccc4)ccc3n2c1 1857616632 UIQUWHZSSLFUBH-VWLOTQADSA-N 425.532 4.496 0 1 IIAF Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cn1 1857645240 IZIKWODGAGKQGP-UHFFFAOYSA-N 432.377 4.255 0 1 IIAF CC1=C([C@@H](C)C(=O)NCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 1857750712 KGROSYIMVACOQC-VHXBTASSSA-N 440.584 4.205 0 1 IIAF COc1cc([C@H]2Oc3c(OC)cc(C=Cc4cc(O)cc(O)c4)cc3[C@@H]2CO)ccc1O 2356683952 IAVPPBSOVIMKKR-GBXCKJPGSA-N 436.460 4.201 0 1 IIAF CC(=O)O[C@@H]1CC(=O)[C@H](C)[C@@](C)(C=CC(C)=CCc2c(O)cc(C)c(C=O)c2O)[C@@H]1C 2356733100 VSWRRSKSGIQJKK-KDVGALNQSA-N 428.525 4.447 0 1 IIAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)NCC(C)(C)CO)cc1 769836 LRKNRWDRKKGWBI-NOZRDPDXSA-N 445.563 4.132 0 1 IIAF Cc1nn(-c2ccccc2)c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1C(=O)O 13760991 HNMCTYCUHNZIAQ-UHFFFAOYSA-N 436.475 4.317 0 1 IIAF CCCCc1nn([C@H](C)CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832672 HZRZZXFVGPKWLK-QGZVFWFLSA-N 431.544 4.254 0 1 IIAF Cc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)c1 15953649 XTLADFSUJOHWKD-SHQCIBLASA-N 435.527 4.361 0 1 IIAF biogenic CCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2c(Cl)cccc2Cl)C1=O 66100107 HXESXPPXJASOLN-DYESRHJHSA-N 428.319 4.180 0 1 IIAF COc1ccc(-c2ccn(-c3ccc(C(=O)O)cn3)c2-c2ccc(C(N)=O)cc2C)cc1 71294400 SZIHLGTVAPNOSG-UHFFFAOYSA-N 427.460 4.320 0 1 IIAF O=C(c1cnc(NCc2cccc(Cl)c2)nc1-c1ccccc1F)N1CCOCC1 82159919 PARVQVJLNDSWCZ-UHFFFAOYSA-N 426.879 4.021 0 1 IIAF CC[C@@H]1Cn2c(c(NCc3ccccc3F)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207326 VVQUDLILNUOYKA-HXUWFJFHSA-N 444.510 4.167 0 1 IIAF COc1cc2cc(NC(C)=O)c(=O)oc2cc1OCC(=O)Nc1ccc(C(C)(C)C)cc1 84671908 COCQHNRSWGCFTJ-UHFFFAOYSA-N 438.480 4.075 0 1 IIAF CCN(CC)CCCOc1c(OC)ccc2c1cc1c([n+]2C)-c2cc3c(cc2CC1)OCO3 84728671 AAFOHENNXFZSEL-UHFFFAOYSA-N 449.571 4.278 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4ccc5cc(Cl)ccc54)ccc31)[C@@H]1CC[C@@H](C2)N1 100633290 ZLASHUVQQKMMEA-YJBOKZPZSA-N 425.941 4.373 0 1 IIAF COC(=O)[C@]1(c2cc3ccccc3[nH]2)C[C@H]2CN(C(=O)OCc3ccccc3)[C@H]1C=C2OC 103135298 IHCURYDNWSQQIV-CZZAQMAHSA-N 446.503 4.150 0 1 IIAF O=c1cc(-c2ccccc2)oc2cc(OCCN3CCN(c4ccccc4)CC3)cc(O)c12 103292079 GJQWVTZFMIFTQL-UHFFFAOYSA-N 442.515 4.367 0 1 IIAF O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 104704136 FJNNOQLCGBYYOS-UHFFFAOYSA-N 445.426 4.222 0 1 IIAF Cc1cc(C)c(-c2[nH]c(C3COC3)nc2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 142920900 GWIHCSLBZVFSQC-UHFFFAOYSA-N 426.520 4.227 0 1 IIAF CCOc1ccc(F)c(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 166987886 JCVMQAUFYWVRPO-LSDHHAIUSA-N 431.357 4.097 0 1 IIAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)C[C@@H](C)N1 169706646 UDXBBVMHDXZDRX-CALCHBBNSA-N 442.571 4.420 0 1 IIAF COC(=O)C[C@@H]1Nc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(OC)cc1 299860393 JFWDXSRLRREFFJ-FQEVSTJZSA-N 442.471 4.121 0 1 IIAF C[C@@H](O)c1ncc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)s1 587022583 RDQTVDKLWUBXNM-SNVBAGLBSA-N 434.930 4.194 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(Br)c(F)cc3F)[nH]c2c1 587136231 LXAPAPUDITYESO-UHFFFAOYSA-N 444.301 4.301 0 1 IIAF O=C(N[C@@H](Cc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)C(=O)O)OCc1ccccc1 587204378 XODZPWMBBKULFG-AWEZNQCLSA-N 441.793 4.157 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CS(C)(=O)=O)(c1ccccc1C(F)(F)F)CC2=O 587461943 OGWQVDHFGNUVGN-HXUWFJFHSA-N 442.455 4.269 0 1 IIAF Cc1nc(O)c(Br)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542975 ZLJIPROAQZJEFM-LAUBAEHRSA-N 442.265 4.441 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)C(F)F)cc2)N1 587721537 WLYOQRUYMUVTEK-XTZNXHDOSA-N 448.304 4.382 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(/C=C\C(=O)O)=COc1ccc(F)cc12 587734034 QCEWJTFMKLVOKP-LNIZBIBKSA-N 448.263 4.422 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2ccc(N(C)C)cc2)N1 587753067 FTZRYKDUWBKTMI-LRTDBIEQSA-N 434.353 4.432 0 1 IIAF CCOC(=O)Cn1c(C)cc2c1CCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587758634 RANBMUOPOHDEIY-XMHCIUCPSA-N 449.364 4.375 0 1 IIAF CCOC(=O)C[C@]1(c2n[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587793684 KFYNDOMRZJZUPE-GTJPDFRWSA-N 446.320 4.196 0 1 IIAF COc1cc(OC)c(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1OC 587861852 DATPRQKZXJXKTC-UHFFFAOYSA-N 436.386 4.292 0 1 IIAF Cc1cc(Br)ccc1[C@]1(CCCCC(=O)O)NCCc2c(C(=O)O)cccc21 963136592 ZPIJPKKPORISCT-QFIPXVFZSA-N 446.341 4.490 0 1 IIAF COc1ccc2c(c1)[C@@]1(C=C(C(=O)O)Oc3cc(O)ccc31)N(Cc1ccc(F)cc1)CC2 963305538 YQCIHAIHFYKXFI-SANMLTNESA-N 447.462 4.203 0 1 IIAF CC(=O)C[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccccc2[C@]12NCCc1ccc(O)cc12 963353345 QYWXJUWVPZCYCJ-NKPLSRDGSA-N 427.500 4.080 0 1 IIAF CC(=O)Nc1cc(-n2cccn2)cc(-n2cnc3cc(-c4cnn(CC5CC5)c4)ccc32)c1 1772607164 QPFJHYLETBAHOD-UHFFFAOYSA-N 437.507 4.443 0 1 IIAF CON(C)C(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)cc1 1772609198 UIWFJYUIVVXILS-UHFFFAOYSA-N 441.528 4.018 0 1 IIAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1 1772654755 OWCFHTULJYSSNJ-IRJFHVNHSA-N 431.552 4.248 0 1 IIAF Oc1nc(=Nc2cccc(-c3cn(-c4cccc5ccccc45)nn3)c2)c2cccnc2n1O 1857761233 SFQZCFYQXOXHIV-UHFFFAOYSA-N 447.458 4.008 0 1 IIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CCC(C)C)CCC[C@@H]3[C@H]2[C@H]1C 2356306413 MCABARJUVJPHBZ-OLWFFGNSSA-N 431.573 4.266 0 1 IIAF CC(=O)O[C@@H]1CC(=O)[C@H](C)[C@@](C)(C=CC(C)=CCc2c(O)cc(C)c(C=O)c2O)[C@H]1C 2356733103 VSWRRSKSGIQJKK-YHXHHITRSA-N 428.525 4.447 0 1 IIAF CCOC(=O)c1c(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)sc(C)c1-c1ccc(C)cc1 1002058 UCJWPLQWDAAVMD-CYGHRXIMSA-N 443.521 4.025 0 1 IIAF O=c1oc2ccccc2c(O)c1Cc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1 1648788 XYMRWHUHMUWYFS-UHFFFAOYSA-N 426.424 4.492 0 1 IIAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCc2cccs2)[C@@H]1c1cn(C)c2ccccc12 2468745 PNRHRBFZIAQJRQ-PKTZIBPZSA-N 429.545 4.467 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)NCCN1CCOCC1 4212459 YRXPXOOOIJIALD-RPWUZVMVSA-N 429.605 4.272 0 1 IIAF Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2noc3c2CCCC3)C1 11995922 WECPEXQWDYELIK-KRWDZBQOSA-N 449.580 4.359 0 1 IIAF O=C(/C=C/c1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 13559272 XPIKKLVXXAZVGN-UWURSXPMSA-N 436.467 4.402 0 1 IIAF O=C(O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@H](O)CSc1cccc(Cl)c1 13805726 PBLCPPVPUGIVDL-KTIPNOMGSA-N 445.021 4.356 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCC1)C(=O)OCc1ccc(Cl)cc1 26170816 ZVKHDNBOVQSMTO-KRWDZBQOSA-N 425.909 4.152 0 1 IIAF O=C(O)CCc1ccccc1C[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)Nc2ccccc2)co1 29211951 FIFVGLFJEDRBIS-FMRHZRETSA-N 446.503 4.448 0 1 IIAF CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)N(C(C)=O)c2ccccc2S3)cs1 40466998 QNOGCLFIMZTVMT-UHFFFAOYSA-N 439.518 4.461 0 1 IIAF Nc1nc(N)c2c(OCC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1 62260408 QLYHALYPJKFJQW-UHFFFAOYSA-N 432.355 4.392 0 1 IIAF Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O 64416728 DJVJIKNOMJTHOH-UHFFFAOYSA-N 446.457 4.141 0 1 IIAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccc(Cl)c1)CC31CCN(C)CC1 95796808 GZAKHEFEMXLGGD-QFIPXVFZSA-N 439.987 4.343 0 1 IIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)CC1CC1 95872882 XOTAGUVNSWBDBY-DYLHXGEVSA-N 436.596 4.053 0 1 IIAF CC1=C[C@H]([C@H]2c3c(ccc4c3OCO4)-c3ccc4cc5c(cc4c3N2C)OCO5)OC1=O 140173400 AYDPSPGOURFSMI-OFNKIYASSA-N 429.428 4.327 0 1 IIAF Cc1cccc(-c2ocnc2C(=O)Nc2cn(CCNc3ncc4ccccc4n3)cn2)c1 201552347 PIOHXIWXWMDISL-UHFFFAOYSA-N 439.479 4.154 0 1 IIAF CCc1[nH]c(=O)c(Cc2cc3cc4c(cc3nc2NC)OCO4)c2cc(OC)c(OC)cc12 201605132 QERHNMITJZKQBW-UHFFFAOYSA-N 447.491 4.017 0 1 IIAF COc1ccc([C@@]2(c3cccc(-c4ccncc4)c3)N=C(N)N(C3CCCCC3)C2=O)cc1 218599098 JUSAPDYXTPPXTB-MHZLTWQESA-N 440.547 4.490 0 1 IIAF C[C@H]1CN[C@H]2C[C@@H]3[C@@H](C[C@]4(C)[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 263637431 MRVDRIWLSFSBPX-AGFPGPMOSA-N 430.677 4.448 0 1 IIAF CC(C)COc1ncc(-c2cncc3cc4c(NS(C)(=O)=O)noc4cc23)cc1Cl 473156207 SYKAUGWTKXECCO-UHFFFAOYSA-N 446.916 4.498 0 1 IIAF CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586981368 APNCSAOITGDIQW-AWEZNQCLSA-N 436.375 4.345 0 1 IIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c(Cl)ccnc3[nH]2)CC1 587091448 LJBSEBKXJWXVQG-UHFFFAOYSA-N 434.846 4.416 0 1 IIAF Cc1c(I)cnn1[C@H](C)c1nc2cc(F)cc(Br)c2[nH]1 587181730 AXHYCPAXXVKDMV-SSDOTTSWSA-N 449.065 4.183 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H](c1ccco1)[C@H]1C(=O)Oc3ccccc3C1=O)O2 587411867 LDBLTYSSMYBXCW-RRFXTLBOSA-N 445.471 4.486 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CCN1CCC(N)CC1)(c1ccc(Cl)nc1)CC2=O 587460715 JBLSXUARUZSMFZ-DEOSSOPVSA-N 443.975 4.067 0 1 IIAF COc1ccc(C)cc1[C@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595294 QZLQWOXKFGWRTH-RDGATRHJSA-N 434.444 4.431 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cn2cc(C(F)(F)F)ccc2=O)N1 587714815 BCROTKJYUCZLFS-BMLIUANNSA-N 433.243 4.218 0 1 IIAF Cc1nc(N[C@@H](C)c2cccc(NC(=O)NC(N)=O)c2)cc(-c2ccc3ncsc3c2)n1 653679368 DWCBKFXESGSMCM-LBPRGKRZSA-N 447.524 4.435 0 1 IIAF O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)N/C(=C\c3ccc(O)cc3)C2=O)c1 653804939 WWNPXQDBOLDCQJ-NDENLUEZSA-N 433.851 4.395 0 1 IIAF COc1ccc2c(c1OC)[C@@](C)(c1cc3c(cc1Br)OCCO3)N(C)[C@@H](C)C2 962635503 RVPQKCHCSZJFFS-WHEQGISXSA-N 448.357 4.377 0 1 IIAF CCOC(=O)N[C@H](c1ccccc1F)[C@H]1CCCC[C@@]12NCCc1nc3ccccn3c12 962987257 VMTJLYLQGRUEMC-YBGOQADZSA-N 436.531 4.492 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(CCc3ccc(F)cc31)N(C(=O)c1ccccc1N)CC2 963137957 HWFHYCPBIQYUNC-SANMLTNESA-N 432.495 4.313 0 1 IIAF CN1CCc2c(Br)cccc2[C@]12C(=O)Nc1c(Br)cc(F)cc12 963280075 LVNVGIWSDKSSIO-KRWDZBQOSA-N 440.110 4.034 0 1 IIAF O=C1[C@@H](N2CC[C@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(Cl)c(F)c1 1772631148 GTVLWURWJGPZGL-XLIONFOSSA-N 438.877 4.410 0 1 IIAF Cn1cc(Nc2nccc(-c3ccc4c(c3)C(=O)N(Cc3cccc(Cl)c3)C4)n2)cn1 1857574544 ILSJLXUKMFFJNT-UHFFFAOYSA-N 430.899 4.430 0 1 IIAF CS(=O)(=O)N(Cc1cccc(Cl)c1)C[C@H](O)Cn1c2ccccc2c2ccccc21 1857654508 BMJUOBWQACKCQD-IBGZPJMESA-N 442.968 4.271 0 1 IIAF CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C4)O1 2356499073 QYOAOUSBEQVWNW-IBGZPJMESA-N 429.520 4.027 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC4CCN(C)CC4)C=C3C)[nH]c2n1 2356605318 BDASBFXOOQKJLD-QKNQBKEWSA-N 425.621 4.047 0 1 IIAF C[C@H]1[C@H]2[C@@]3(C)CC(=O)[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]3C[C@@]2(O)O[C@@]12CC[C@@H](C)CO2 2356731391 MUZWXBZUKVATLJ-WFXXMCIRSA-N 444.612 4.213 0 1 IIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1 769771 GFCWCKLOBCLZLF-LADGPHEKSA-N 437.584 4.103 0 1 IIAF [O-][n+]1ccc(C[C@@H](c2ccc(CO)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1 13442097 XGBRBTLQKWWZHQ-SFHVURJKSA-N 437.389 4.390 0 1 IIAF CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCCCCCCNC1=O 13583410 RANUWAUPDVMUKD-NHCUHLMSSA-N 439.641 4.182 0 1 IIAF COC(=O)Cc1c(Sc2c(CC(=O)OC)c3ccccc3n2C)n(C)c2ccccc12 13832595 CMDIHELBUWPKKZ-UHFFFAOYSA-N 436.533 4.252 0 1 IIAF CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1 28130115 NSWBJPTXKZWEHU-HXUWFJFHSA-N 434.367 4.019 0 1 IIAF O=S(=O)(Nc1cccc(Oc2ccccc2)c1)N1CCC(NCc2ccccc2)CC1 28563064 PYRYMBWPPNYKNH-UHFFFAOYSA-N 437.565 4.390 0 1 IIAF CCCC[C@H](CC)C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1 40897411 QLXMJKAROKOWGA-UKIQDEFRSA-N 439.346 4.270 0 1 IIAF CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccccc3)c2N2C[C@@H](C(C)C)N=C12 71340368 ZKWAWGCLOSGUFV-FQEVSTJZSA-N 431.515 4.414 0 1 IIAF CCc1ccc(N2C[C@H]3CN(C(=O)Nc4ccc(OC(F)(F)F)cc4)C[C@H]3C2=O)cc1 96169527 BVXPXCFIGDWPIB-DNVCBOLYSA-N 433.430 4.274 0 1 IIAF CC(C)CN(Cc1cc(F)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1ccccc1 114097144 QQUFVSPNAKDAEF-IBGZPJMESA-N 428.548 4.398 0 1 IIAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2cccnc2)C1 114098996 NLSOUUVAHGXXMO-HSZRJFAPSA-N 437.584 4.140 0 1 IIAF COc1ccc(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)c(OC)c1 144867615 HYTPVWLQJUDKID-OUZREKFBSA-N 436.460 4.149 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(Cl)c2)c2cc[nH]c2c1=O 146431275 NPXWTTDBBPQVFM-UHFFFAOYSA-N 428.897 4.383 0 1 IIAF O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1 169348410 XMIMIFRXLOGETC-UHFFFAOYSA-N 446.498 4.090 0 1 IIAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc(NC(=O)Cc4cccc5ccccc45)c3)C2)n1 253685225 WESLFWSZUGLONY-OYRHEFFESA-N 439.519 4.054 0 1 IIAF NS(=O)(=O)c1ccc(CCc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)cc1 586929342 DVQOXIRNWWGBNY-UHFFFAOYSA-N 434.546 4.272 0 1 IIAF COC(=O)c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1OC 587117565 ULOGIUXNKHCSNJ-UHFFFAOYSA-N 442.825 4.347 0 1 IIAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(C(F)(F)F)cc2[nH]1 587120995 MWALWSCSJYGLBR-UHFFFAOYSA-N 429.324 4.006 0 1 IIAF CCC[C@@H](c1nc2c[nH]c(=N)[nH]c-2n1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199894 UCFKEGLSELEMHC-NRFANRHFSA-N 442.523 4.439 0 1 IIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cccc(O)c2[nH]1)OCc1ccccc1 587203477 JXULHQBBYDQUEH-HXUWFJFHSA-N 445.475 4.370 0 1 IIAF COc1ccc([C@H]2Oc3ccccc3[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1 587452614 FTAMDEJUOWZFFA-OXTYCOSGSA-N 428.440 4.050 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2ccc(CC(=O)O)cc21 587490908 SRPITGMPILXLBM-MHZLTWQESA-N 442.467 4.425 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556074 IRWFVMSGVOSNSZ-QPPBQGQZSA-N 440.398 4.481 0 1 IIAF CCOC(=O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2O1 587611545 SRSQUAGOYWBXOT-SQJMNOBHSA-N 430.412 4.089 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCN2C(=O)c3ccccc3C2=O)N1 587758824 DQNSGWPUAJIQNN-LAJNKCICSA-N 431.305 4.024 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)NCCCc2ccccc2)N1 587758826 YTUZZPPZYDARLZ-OYHNWAKOSA-N 433.365 4.477 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587776254 VZNYITSIAVBARB-JDAJMSBUSA-N 425.342 4.276 0 1 IIAF CC(C)(C)OC(=O)NC1([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)CCCC1 962975082 XPEQASIJMLCPPK-CJNGLKHVSA-N 430.879 4.096 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2Cl)NC[C@H]2CC(=O)N(C)c3cccc1c32 963024758 LTIAKSZEMGYDMK-DMZKTXOQSA-N 433.335 4.244 0 1 IIAF O=C(Cn1c(SCc2ccc(F)cc2)nc2ncccc21)Nc1ccc2c(c1)OCO2 1772597685 BIHRLCWFTAPQPP-UHFFFAOYSA-N 436.468 4.230 0 1 IIAF CCc1nn(Cc2ccc(-c3nc4ccc(OC)cc4[nH]3)cc2F)c(CC)c1CC(=O)O 1772649848 BOZFCNNCFWUBEA-UHFFFAOYSA-N 436.487 4.374 0 1 IIAF Cc1cccc([C@@H](C)N=c2[nH]c(C)nc3c(C)cc(C4CCN(CC(=O)O)CC4)cc23)c1 1857541102 UGXSLHAMVSGSCM-GOSISDBHSA-N 432.568 4.414 0 1 IIAF COc1nc([C@@H](C)c2ccccc2C(F)(F)F)nc(C(=O)NCc2ccccc2)c1O 1857650070 YNKKIRYTJMISRE-ZDUSSCGKSA-N 431.414 4.291 0 1 IIAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@H](C)[C@H]2[C@@H]1O 2356320343 ZMQHBXHXYMNXBF-RISOEJNDSA-N 447.645 4.049 0 1 IIAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2F)[C@@H]1C(=O)NC[C@H](O)CC 4212306 CSCUSVCBGGZHIU-ZMYBRWDISA-N 443.357 4.489 0 1 IIAF CCOC(=O)c1ccc(NC(=O)Cc2ccc(-n3c(CC)nc4cccnc43)cc2)cc1 8592284 ONLVMTIJKDMRBS-UHFFFAOYSA-N 428.492 4.341 0 1 IIAF CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccccc3)c(F)c2)C(=O)O1 13648805 HIZCYYJQUDBHFG-NBPJVQFTSA-N 433.277 4.180 0 1 IIAF CCCC[C@H](Oc1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 26987621 FKWUTGMTXJQTHC-ZBXIZPROSA-N 444.568 4.309 0 1 IIAF C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(Cl)c(Cl)c1 72119860 ONGBMNKFMKQBLC-AWEZNQCLSA-N 447.366 4.092 0 1 IIAF CCC[C@@H](CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 73165842 CSXJDDPSJQGTQW-GOSISDBHSA-N 440.569 4.290 0 1 IIAF CCC(CC)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@@H](C)N2 82207205 WVYBZSQDSIRVLV-GFCCVEGCSA-N 425.360 4.027 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccc(Cl)cc54)ccc31)[C@H]1CC[C@H](C2)N1 100633284 UQHNHXSRDXCQFA-CRAIPNDOSA-N 425.941 4.373 0 1 IIAF O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)CCN1CCC[C@@H]31 113109216 XPCCVJHTUDWDQL-QHCPKHFHSA-N 430.483 4.125 0 1 IIAF N#CC[C@H]([C@H]1CCN(c2cccc(Cl)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1 114723205 BKUZTJNOISYCFG-MGPUTAFESA-N 442.914 4.328 0 1 IIAF COc1ccc(CN(Cc2ccccc2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115730530 QIMCGCYKZONKDL-UHFFFAOYSA-N 425.506 4.093 0 1 IIAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n([C@H]3C[C@@H]4CC[C@@H]3C4)c2cn1 117691057 RXSMWEYGRAHVQN-PNCHPQGNSA-N 439.567 4.494 0 1 IIAF CNC(=O)c1ccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)cc1 169312112 CLOQJEWVRBXFRU-LJQANCHMSA-N 429.564 4.289 0 1 IIAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2cc(C)on2)cc1 169696256 SOSVPCYKPHAMSP-DHIUTWEWSA-N 446.503 4.295 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC4CCCC4)c3F)C2)cc1 169709864 OIGFEIFFIRZGCT-HRAATJIYSA-N 427.520 4.397 0 1 IIAF CC(=O)N[C@@H](Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1ccc(Br)cc1 586985850 SNHWZDSWUYGCOK-JTQLQIEISA-N 430.199 4.302 0 1 IIAF CC(C)(C)OC(=O)N1CC(O[C@H]2Cc3c2nc2ccc(O)c4c2c3-c2ccccc2C4=O)C1 586988664 VCMATOSCMHBDKG-IBGZPJMESA-N 444.487 4.385 0 1 IIAF COc1cccc(NC(=O)C[C@@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587433494 RIBJAEIULAOBQK-RLWLMLJZSA-N 429.472 4.376 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(NS(=O)(=O)c4ccc(C)cc4)cc1)[C@@H](C2)C3=O 587451371 XLYHQFXCJUSVDJ-OFVILXPXSA-N 449.528 4.467 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@@H](CNC(=O)OC(C)(C)C)C[C@H]1CCOC1)CC2=O 587469048 GWQGZQWSEIXMDG-ZOCZFRKYSA-N 433.545 4.246 0 1 IIAF CC(=O)CC[C@]1(c2ccc(S(C)(=O)=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587534215 XZVOHNQBVVNNIF-XMMPIXPASA-N 426.534 4.199 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)c(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558192 RDAIECDZAUDXCU-WZONZLPQSA-N 444.361 4.230 0 1 IIAF COc1nc(N2CCCC2)ccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587585279 CZIIAAPBBNKXEH-PXDATVDWSA-N 432.476 4.273 0 1 IIAF Cc1ccc(S(=O)(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587849714 NBRGPLIPCMPDNF-BFUOFWGJSA-N 426.351 4.120 0 1 IIAF CC(C)(C)OC(=O)N1CCC(F)([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)CC1 962729674 JDNLNQYGPZVSJS-HOTGVXAUSA-N 430.442 4.113 0 1 IIAF CCCN(CCC)C[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963151825 IDPSIONUQATKKP-SANMLTNESA-N 439.600 4.322 0 1 IIAF CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)COC(C)=O 1857541681 MFIBXOBOSOKFSC-UHFFFAOYSA-N 432.839 4.066 0 1 IIAF CC(C)=CC(=O)Nc1cc2c(N3CCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857628850 LRCLZVOFARWODO-GOSISDBHSA-N 430.508 4.396 0 1 IIAF C[C@H](CC(=O)O)[C@]1(C)CC=C2C(C(=O)O)=C(C[C@@]34CC[C@@H](O3)C(C)(C)C4)C[C@@H](O)[C@]21C 2356347615 JVZMODMXLQSGPI-DRWMRNJDSA-N 432.557 4.324 0 1 IIAF COc1cc2c(cc1OC)CN(C(=O)c1c(-c3ccc(Cl)cc3)noc1[C@@H](C)O)CC2 2356385500 ZPUHETKWDPFFNG-CYBMUJFWSA-N 442.899 4.264 0 1 IIAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356402436 HCRGPOQBVFMZFY-ZBNNSDBISA-N 446.628 4.088 0 1 IIAF CC(C)(C)OC(=O)NCc1cc(F)ccc1/C=C/S(=O)(=O)NCc1ccc(F)cc1 96020288 BEKMHLIGYSYESG-ZHACJKMWSA-N 438.496 4.080 0 3 IIAF CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(C)c2)N2C1=N[C@@H]1CCC[C@@H]12 28265566 OYCZTYGEKUZPKY-YADHBBJMSA-N 439.563 4.403 0 1 IIAF CCc1c(Cc2c(F)cccc2F)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O 40896967 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445.210 4.217 0 1 IIAF CCN(c1ccc(-c2csc(C[C@@H](C)NC(=O)OC(C)(C)C)n2)cc1)S(C)(=O)=O 587922343 BXTPHKBNFMXFMB-CQSZACIVSA-N 439.603 4.052 0 1 IIAF O=C1CN(Cc2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)C(=O)N1c1ccccc1 653783799 WPFDIDGDNBZAAH-UHFFFAOYSA-N 426.472 4.439 0 1 IIAF CCCCC[C@@]1(CC[C@H]2[C@H](O)C[C@H](O)[C@@H]2CCC(=O)O)NCCc2cc(C)c(F)cc21 962093302 PHBLUGJCLYQCRC-ORMKAYOJSA-N 435.580 4.058 0 1 IIAF CC(C)(C)c1ccc([C@]2(C3CCNCC3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963233624 PEHJESLQQPLTCB-LBNVMWSVSA-N 443.591 4.374 0 1 IIAF CN1Cc2c(C3=CCN(S(C)(=O)=O)CC3(C)C)[nH]c3nccc(c23)-c2cc(F)ccc21 1772640327 PCPKQKXNEAXBTK-UHFFFAOYSA-N 440.544 4.004 0 1 IIAF CC1CCN(C2CCN(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)CC2)CC1 1857544388 FPRKAQNCIVZMTO-UHFFFAOYSA-N 428.598 4.151 0 1 IIAF CC1=C[C@H](CNC(=O)CCCC(=O)O)[C@@H](C(C)C)C[C@H]1Cc1nc2ccc(F)cc2[nH]1 2356298232 DZKIGFXCLHUWRD-YQVWRLOYSA-N 429.536 4.470 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)CC(C)C 2356619488 HQKAYCHMYMSSEQ-YADHBBJMSA-N 428.481 4.472 0 1 IIAF Cc1ccc(C2=NN=C/C2=C\Nn2c(COc3ccccc3)nc3ccccc3c2=O)cc1 15974264 FGYRNARBBGJHHW-CAPFRKAQSA-N 435.487 4.200 0 3 IIAF CC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C 599631 GLPCNINCUZWELB-DCEDVJGZSA-N 429.626 4.344 0 1 IIAF CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@H](CNC(=O)[C@H](C)n2nc(C)cc2C)C3)c1 12130790 SFWLVBAKJKYQFX-UWJYYQICSA-N 449.526 4.498 0 1 IIAF COc1ccc(-c2nc(CCOc3ccc(C[C@H]4SC(=O)NC4=O)cc3)c(C)o2)cc1 26579003 BBTIMYLHKJPYBQ-HXUWFJFHSA-N 438.505 4.174 0 1 IIAF CCN(CC)CCN1C(=O)[C@H](O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27736407 QDYPFYYQCPPKQF-RTWAWAEBSA-N 434.989 4.231 0 1 IIAF CCC[C@H](NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1Cc1ccc(OC)cc1 45303268 JLRSMWRTOWTBIO-INIZCTEOSA-N 439.990 4.475 0 1 IIAF COc1ccccc1N1CCN(C[C@@H](F)CCNC(=O)c2cc3ccccc3s2)CC1 71317179 DSOWHOSHPUSGFM-IBGZPJMESA-N 441.572 4.190 0 1 IIAF O=C(c1cc(=O)c2c(OCc3ccccc3)cccc2o1)N1CCN(c2ccccc2)CC1 84603831 MBTPBJXUJHBJBA-UHFFFAOYSA-N 440.499 4.334 0 1 IIAF Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(N4CCOCC4)nc3)nc12 96167790 NYBNNHFUSGTOBH-UHFFFAOYSA-N 448.914 4.334 0 1 IIAF COc1cccc(-n2c(SCC(=O)N3CCCCC3)nc3c4ccccc4nc-3c2O)c1 100705485 XJFIKGMNDCJYKL-UHFFFAOYSA-N 448.548 4.344 0 1 IIAF Nc1ccccc1NC(=O)CCCCCNC(=O)c1cc2c(OC(F)F)cccc2[nH]1 117590314 QJPDUUXBKABPSN-UHFFFAOYSA-N 430.455 4.280 0 1 IIAF C[C@@H]1[C@@H]2NC[C@H](C)C[C@]2(O)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 119381040 ZHFCFFSSVSIEIR-ONUQCFPXSA-N 431.661 4.338 0 1 IIAF endogenous,in-man Cc1nn(C(C)C)c2c1[C@H](c1ccc(Cl)cc1F)N(c1cc(C)c(=O)n(C)c1)C2=O 261134184 LTGAYVZNSVTKFS-IBGZPJMESA-N 428.895 4.322 0 1 IIAF O=C1NCN(c2ccccc2)C12CCN([C@H]1CC3(CCSCC3)Oc3ccccc31)CC2 473122705 JSOPGXDKZROSHL-QFIPXVFZSA-N 449.620 4.205 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c2c1 587115884 CZNDXZOMOFMNKP-UHFFFAOYSA-N 449.458 4.222 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(C(=O)c3cccnc3-c3ncccc32)[C@H]1c1ccc(F)cc1 587345729 KIHKXVRNFBBPLU-LVXARBLLSA-N 438.414 4.439 0 1 IIAF CCN(CC)C(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587568742 DCQWFSNVUPEMOW-ZEQKJWHPSA-N 447.487 4.342 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2ccc(F)cc2Cl)nn1 587573395 WHHPMXAAQNRKMK-DENIHFKCSA-N 437.814 4.468 0 1 IIAF COC(=O)COc1c(C)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C 587789395 BSBVPMQXKROEJA-RNODOKPDSA-N 436.321 4.380 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc3cccc4c3n(c2=O)CCC4)N1 587790056 GLWFNTWWRJCHRJ-MPBGBICISA-N 427.317 4.473 0 1 IIAF Cc1ccc([C@]2(CC(=O)CCCO)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587826005 JDUJAOZUVIVVPH-NYHFZMIOSA-N 434.349 4.406 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(CC(=O)c2ccccc2)N1 587826108 GIQAFVDLTHIVAV-ZSEKCTLFSA-N 434.305 4.456 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(CN3CCOCC3)s2)N1 587848322 NRGIVSLUIGOARO-BUXKBTBVSA-N 425.367 4.106 0 1 IIAF O=C(O)[C@@]1(c2ccc(Br)s2)NC2(CC2)Cc2ccc(Br)cc21 961610820 BOYCGBLQPGHVGL-MRXNPFEDSA-N 443.160 4.280 0 1 IIAF Cc1ccc2c([C@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cn(C)c2c1 963131688 AXBJUWDDIYSTEZ-MSOLQXFVSA-N 427.526 4.279 0 1 IIAF Cc1cc(C(=O)Nc2ccc3c(c2)CC(=O)N3)n(Cc2csc(N3CCCCC3)n2)c1 1857568005 WVKMAMNESGRBFQ-UHFFFAOYSA-N 435.553 4.039 0 1 IIAF CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2cc(Cl)ccc2Cl)CC12CC2 1857652876 BTBDKMZBCONPKN-INIZCTEOSA-N 431.327 4.397 0 1 IIAF COc1ccc(C(=O)CC[C@H]2C=CN(Cc3cccc(Cl)c3)C=C2C(N)=O)cc1OC 1857745913 JVHQPCGYNVTJER-KRWDZBQOSA-N 440.927 4.335 0 1 IIAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CN4CCN(C)CC4)C=C3C)o2)cc1 2356305554 NVABKVZZZJSILJ-WMTXJRDZSA-N 438.616 4.390 0 1 IIAF CC(=O)OCC(=COC=C(COC(C)=O)c1ccc(C)cc1O)c1ccc(C)cc1O 2356433868 XDPFZZCFYQDAQX-UHFFFAOYSA-N 426.465 4.239 0 1 IIAF COc1ccc(C=C2OC(=O)[C@H](Cc3cc(Cl)c4c(c3)OCO4)[C@]2(O)C(C)C)cc1 2356452665 YYPUQBCQRSMSKU-GAJHUEQPSA-N 430.884 4.221 0 1 IIAF CCc1ccc(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)cc1 8598134 OLGSHJUXXMYGEJ-UHFFFAOYSA-N 445.519 4.388 0 3 IIAF COc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=C[C@H]2c2ccc3c(c2)OCO3)cc1 211058622 CXLLBLDGZKXBLD-FQEVSTJZSA-N 444.443 4.237 0 3 IIAF COc1ccc2c(c1)c(N1CCCC1=O)c(C(=O)Nc1ccc(OC)c(Cl)c1)n2C 8592078 OFUNYIABTXGDTG-UHFFFAOYSA-N 427.888 4.228 0 1 IIAF O=C(Nc1ccccc1OCCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 34376363 YYHNQEPJISUEBC-JOCHJYFZSA-N 437.515 4.136 0 1 IIAF Nc1cccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1 34802157 KSQLCEYEYYJZIW-UHFFFAOYSA-N 426.564 4.202 0 1 IIAF COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2ccccn2)cn1 40379591 KGMAJNOKXWYORJ-UHFFFAOYSA-N 446.532 4.251 0 1 IIAF CC(C)(C)c1ccc(CNC(=S)N[C@@H]2CCCc3cc(NS(C)(=O)=O)ccc32)cc1 40404668 WCENFABVIZISMS-OAQYLSRUSA-N 445.654 4.397 0 1 IIAF CC(C)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1 49807630 NSHNTEGAQYQHAG-GOSISDBHSA-N 436.599 4.209 0 1 IIAF CN(C)[C@@H]1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccccc2)C1 60325610 BPDIPISJQZBBJL-OAHLLOKOSA-N 433.371 4.060 0 1 IIAF CN(C(=O)C1(c2ccc(F)cc2)CCCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1 66251801 BLYMEBNUHVMONG-LJQANCHMSA-N 449.526 4.088 0 1 IIAF OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccccc3F)cs2)cc1 96274027 QRSGDELKVVKLLO-MOPGFXCFSA-N 427.545 4.053 0 1 IIAF CC1(C)c2[nH]nc(Nc3ncnc4ccoc34)c2CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1 117599101 ASLFQIAAFMLPFR-PBHICJAKSA-N 429.484 4.006 0 1 IIAF Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3)cc2)c(CC2CC2)nn1C 150011505 FHLDEMLNIBTAGL-UHFFFAOYSA-N 438.597 4.210 0 1 IIAF Cc1cnc(OCC2CC2)cc1N1CC[C@H](Oc2ccc([C@H](C)NC(=O)N(C)C)cc2)C1 169709255 QDZYXLIDERMTSN-AVRDEDQJSA-N 438.572 4.169 0 1 IIAF Cc1cc(C)c(CNC(=O)c2cc(Br)cc(N(C)C3CCCC3)c2)c(=O)[nH]1 207584983 DRKIQHCPNYXOLE-UHFFFAOYSA-N 432.362 4.063 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216202907 ISNMDOLXNFQPJG-UHFFFAOYSA-N 441.952 4.296 0 1 IIAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccccc3)c[n+]([O-])c2)CC1 299862047 JBVVZJAPIKQYBO-KJOQGJGQSA-N 429.564 4.152 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cccc2ccccc12 299875586 DEHPFTVTZJKCRX-DETVKUJNSA-N 444.579 4.064 0 1 IIAF CCCCc1cc(=O)oc2cc(OCc3nc4cc(OC)c(C(=O)OC)cc4[nH]3)ccc12 586918505 MZXWHTKNMYBCQK-UHFFFAOYSA-N 436.464 4.386 0 1 IIAF CCOC(=O)c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587002563 WTCSUHOGPFAMSD-UTCJRWHESA-N 429.270 4.444 0 1 IIAF Clc1cccc(C2(c3nc4c(I)cnc(Cl)c4[nH]3)CC2)n1 587085031 WXZWGZSLUXALKK-UHFFFAOYSA-N 431.064 4.344 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(OCc3ccccc3)c3c1OCC(=O)N3)O2 587402261 WLOWKKYBIVPFIX-AREMUKBSSA-N 444.487 4.368 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c1)[C@@H](C2)C3=O 587435065 CYRGUFRYIRDVCH-XNCCSTQDSA-N 431.488 4.038 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568483 MJGLPZGMSZTLIQ-ZJSXRUAMSA-N 440.398 4.481 0 1 IIAF CN(C)/C=C/[C@]1(c2cccc3ncoc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568792 DPLSKPMPNIGWFC-BQYYBQQOSA-N 428.444 4.466 0 1 IIAF COc1cccc([C@]2([C@@H](C)CN(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587573969 VKUBGSTZZMJSQA-RUJAXMSRSA-N 433.504 4.456 0 1 IIAF C=CN1CC[C@H]([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587581089 GAHAKVWOCGUNRC-NHZRIVAWSA-N 427.456 4.241 0 1 IIAF Cc1ccccc1C(=O)N1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583093 QDCUABGMKMUVCS-QFIPXVFZSA-N 429.472 4.337 0 1 IIAF Cc1c(-c2ccccc2OCC(=O)N(C)C)[nH]c2c1c(Br)cc1n[nH]cc12 587623595 XHPANDMITQIYHG-UHFFFAOYSA-N 427.302 4.249 0 1 IIAF CS(=O)(=O)c1ccc2[nH]c(-c3c[nH]c(C=O)c3)c(N3CCC(C(F)(F)F)CC3)c2c1 587650311 RQABOAHUVNLICP-UHFFFAOYSA-N 439.459 4.158 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587777009 YJEWDVFHLHBXPG-KXXATPMCSA-N 425.342 4.205 0 1 IIAF CCOC(=O)[C@@]1(c2c[nH]c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802528 MNDGGWOEXZPWFJ-LAJNKCICSA-N 431.305 4.410 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587841958 SPNBUSJOROSHGW-DRJHQHNCSA-N 446.382 4.032 0 1 IIAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cccc(I)c4[nH]1)(C3)C2 587950547 MSGINOJFPGECCY-NFAYLAGKSA-N 436.293 4.321 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C[C@H](NC(=O)C(F)(F)F)c3cccc(OC)c32)N1 962946564 HVYCBCVAISSZBM-ZGJHTFNLSA-N 443.469 4.468 0 1 IIAF O=C1C[C@H](c2ccco2)C[C@@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963187270 CJEQDZQOHHGOFY-MAAWUACBSA-N 427.806 4.283 0 1 IIAF COc1cc(Nc2cc(C)nc3nc(SCc4ccccc4)nn23)cc(OC)c1OC 1772582089 MXFUBYYPVLNDIC-UHFFFAOYSA-N 437.525 4.494 0 1 IIAF CCC(=O)N1CC[C@H](Cn2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1 1857540195 RGUQNSKUQAYWDB-HNNXBMFYSA-N 449.580 4.471 0 1 IIAF COc1ccc(C(=O)CC[C@@H]2C=CN(Cc3cccc(Cl)c3)C=C2C(N)=O)cc1OC 1857745914 JVHQPCGYNVTJER-QGZVFWFLSA-N 440.927 4.335 0 1 IIAF CN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356562311 QSXMLSSSNIGXBN-FUDKSRODSA-N 445.529 4.278 0 1 IIAF C[C@@]1(CC=Cc2ccccc2)Oc2cc3oc(C4(O)CCCC4)cc(=O)c3c(O)c2C[C@H]1O 2356567568 ZQCDFJLKUDLUQS-GJZUVCINSA-N 448.515 4.418 0 1 IIAF COc1cc2c(cc1OC)CN(C(=O)c1cc(COc3ccccc3SC)on1)CC2 11814177 XJEUTIHWUOVROR-UHFFFAOYSA-N 440.521 4.191 0 3 IIAF COc1ccc([C@@H](NC(=O)C2CCN(CCc3ccccc3)CC2)c2ccccn2)cc1 61895698 OVJFMMXTEHWPAG-AREMUKBSSA-N 429.564 4.251 0 3 IIAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2cccc(C(C)=O)c2)O3)c1 61903186 QGYUPOYWULKMBI-RUZDIDTESA-N 429.476 4.242 0 3 IIAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3cccs3)CC(=O)N21 15956271 VXXKZDHWEPJDKR-RCZVLFRGSA-N 441.556 4.423 0 1 IIAF biogenic CCc1cc2c(O)cc(=O)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c2s1 28761820 USCCZRYBRQICBM-UHFFFAOYSA-N 429.505 4.226 0 1 IIAF C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1F)C2 29128341 KOSPKCVWAQOJPK-HSZRJFAPSA-N 441.503 4.191 0 1 IIAF CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)CSC[C@H]3[C@H]2c2ccccc2)CC1 40791386 VFUDBKCHSYKJLA-PHWXZADTSA-N 446.664 4.483 0 1 IIAF CN1CCc2c(c3cc(S(=O)(=O)c4ccccc4)ccc3n2CCc2ccccn2)C1 49089015 JYMNPISZAQIASA-UHFFFAOYSA-N 431.561 4.100 0 1 IIAF Nc1c(F)c(NCCCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 72126900 LNVIIYYBGXUFKW-UHFFFAOYSA-N 427.451 4.330 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21 82218830 WNNJVCGKSDWGQU-HFHNSTPUSA-N 446.591 4.375 0 1 IIAF Cc1ccc(Cl)cc1N(CC(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2)S(=O)(=O)c1ccccc1 100623057 CLZWULPKOWQEBM-MBOZVWFJSA-N 432.973 4.149 0 1 IIAF COc1cc([C@H]2C3=C(O)CCCC3=Nc3nc(SC)nc(O)c32)cc(OC)c1OC 103530954 DESUBGFOBHTMIT-HNNXBMFYSA-N 429.498 4.144 0 1 IIAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1 142332418 HMGJHMGZJHOONM-IZZDOVSWSA-N 448.422 4.465 0 1 IIAF CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3O[C@@H]1CCCCO1 145242724 QSFHWROUVJXMOP-POUPFKFMSA-N 432.601 4.296 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)NCCc2ccccc2)cc1 166305876 UTBHUCRSQGRZTL-UHFFFAOYSA-N 444.940 4.122 0 1 IIAF COc1cc(C(=O)N(CCc2ccccc2)C2=C[C@@H]3CC[C@@H](C2)N3C)cc(OC)c1OC 169354905 JSBSWTSUJPJWAN-SFTDATJTSA-N 436.552 4.148 0 1 IIAF CN(C)CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 169694238 FYJUTOMUTGFLQE-UHFFFAOYSA-N 426.586 4.001 0 1 IIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H]2OC[C@@]2(CCCCc2ccccc2)C[C@@H]3[C@@H]1C5 194853397 XGNOSTNMNVXBPR-KWBKAAOCSA-N 431.576 4.469 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3cncnc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587054735 IHIBFYQEMMFHIM-MRXNPFEDSA-N 430.295 4.225 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc3c(cc2[nH]1)OCC(=O)N3)c1cccc(Cl)c1 587071468 NAFJDJPFYWZOEC-AWEZNQCLSA-N 442.903 4.356 0 1 IIAF COc1ccc([C@H](O)[C@@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587440882 DEANXTVDHJBECS-NYMACZPPSA-N 432.472 4.089 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](C1CCN(CC(=O)OCc3ccccc3)CC1)CC2=O 587474623 IXCATXGQPWKDML-XMMPIXPASA-N 437.536 4.134 0 1 IIAF CC(C)(C)OC(=O)N=c1cc[nH]cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575450 BRWKCALRYLFGRP-DENIHFKCSA-N 434.448 4.259 0 1 IIAF CCCN1C(=O)[C@@](O)(c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)c2ccccc21 587623235 AZGIJMIHHKCBML-NRFANRHFSA-N 439.313 4.108 0 1 IIAF COC(=O)[C@]1(Cc2c(C)[nH]c3c(C)cc(Cl)cc23)CN(C(=O)OC(C)(C)C)CCC1=O 587627105 NZRRSLUDWGGIAL-HSZRJFAPSA-N 448.947 4.350 0 1 IIAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(Br)cn1 587683516 NQWQLLMOMXHRPM-VPTHRUTESA-N 430.115 4.378 0 1 IIAF CCOC(=O)COc1ccccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587795247 RBHDIBDUAHBTTC-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF CCOC(=O)c1nocc1[C@]1(c2ccccn2)NCCc2cc(-c3ccccc3)ccc21 962668773 OTIKCNZHDAHLDJ-AREMUKBSSA-N 425.488 4.351 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(NCCCO)c(-c2cccnc2)c1 1772616511 NFUFLIFDVHRTHF-UHFFFAOYSA-N 432.402 4.089 0 1 IIAF Cc1cc(C)nc(NC(=S)N2CCC[C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)C2)c1 1857636752 LDNNWZBSIJSTJH-QGZVFWFLSA-N 436.503 4.308 0 1 IIAF O=C(Nc1nc2c(s1)C[C@@H](N1C(=O)c3ccccc3C1=O)CC2)Nc1ccccc1F 1857648153 JDJSDBQHPJEGIG-LBPRGKRZSA-N 436.468 4.080 0 1 IIAF CCOC(=O)C1=C2CC[C@H](C(C)C)C=C2c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1 2356371593 MHCLJJCNCLDZEJ-VBKZILBWSA-N 428.525 4.429 0 1 IIAF COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C 12479682 MKFIPMRFVKFDRX-PKOBYXMFSA-N 426.513 4.121 0 3 IIAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)NCCOc2ccccc2)cc1 4044634 IYYSCVMAYGVZDE-NOZRDPDXSA-N 429.520 4.040 0 1 IIAF O=c1oc2ccccc2c(O)c1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2cccnc2)C1 49088190 FKSLOCAYIOEYFY-LJQANCHMSA-N 442.500 4.442 0 1 IIAF Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C4CCCCC4)cc2O3)cc2cn[nH]c12 73314833 OEPZWQUTZOVFMP-UHFFFAOYSA-N 447.539 4.213 0 1 IIAF COc1ccc(OC)c(-c2csc(N3CCC[C@H]3C(=O)NCc3ccc(F)cc3)n2)c1 82195502 YEFQUZGYUWPNIR-FQEVSTJZSA-N 441.528 4.252 0 1 IIAF COc1cc2c(c3c1-c1ccc(O)cc1CC3)C[C@@H](O)[C@H](c1ccc(O)c3c1CCCO3)O2 85568669 DTISUKQMWIIHPG-AMGIVPHBSA-N 446.499 4.234 0 1 IIAF biogenic,in-vitro OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 96274012 BQGRXROCLPXZRI-RTWAWAEBSA-N 427.545 4.053 0 1 IIAF CCOc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)ccc1O 103995594 APFSFWQFTYMYAQ-OPAMFIHVSA-N 427.497 4.321 0 1 IIAF COc1cccc(OC)c1C(=O)N1C[C@H]2CN(c3nc4ccc(Cl)cc4s3)C[C@H]2C1 116825362 KQRJYENNYTUWHU-OKILXGFUSA-N 443.956 4.175 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CC=C(c2ncc([C@@H](O)CO)cc2Cl)CC1 141064275 UQXMGVCFIOZTBP-KRWDZBQOSA-N 441.837 4.101 0 1 IIAF CN(Cc1cn([C@@H]2CCCC[C@H]2OC(=O)COc2ccccc2)nn1)CC1CCCCC1 142168444 ZVUCWUILNBVESF-DNQXCXABSA-N 440.588 4.396 0 1 IIAF COCCOc1n[nH]c(-c2cc(C(=O)N3CC(c4ccc(C#N)cc4)C3)c(C)cc2C)c1C 206748141 UBUSDWRHEPQJST-UHFFFAOYSA-N 444.535 4.138 0 1 IIAF C[C@@H](/C=C1\C(=O)N[C@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 238762482 SQXOACQRLIPUKW-GTXMIYDTSA-N 445.001 4.230 0 1 IIAF COC(=O)C[C@H](c1ccccc1)c1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 238775124 DBLDERUEFIRIRR-QGZVFWFLSA-N 432.428 4.272 0 1 IIAF FC(F)(F)c1ncc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)nc-2[nH]1 586966354 KUYNSNOMVYYULF-UHFFFAOYSA-N 431.447 4.133 0 1 IIAF Cc1ccc(-n2ccnc2SCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(C)c1 586966755 RDPRIRSBHVPYMS-UHFFFAOYSA-N 432.597 4.410 0 1 IIAF Cc1cc2[nH]c(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)nc2c(C)n1 586969627 YBTBNISTJPOSMB-GJZGRUSLSA-N 434.569 4.424 0 1 IIAF O=C1c2ccccc2-c2cc(-c3ccc(N4CCNCC4)c(F)c3)nc3ccc(O)c1c23 586987544 YNSJLJIEBZAFOM-UHFFFAOYSA-N 425.463 4.368 0 1 IIAF O=C1C[C@H](c2c(-c3cccc(F)c3)nn3cc[nH]c(=O)c23)Oc2c1ccc1c2CCCC1 587507251 VDEXFXHFUGJRAC-HXUWFJFHSA-N 429.451 4.414 0 1 IIAF C=CN1CC[C@H]([C@]2(c3cccc(N(C)C)c3)CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587516198 ZYNXQTLYPKGCOW-WNCULLNHSA-N 430.548 4.484 0 1 IIAF C[C@]1(CCC(=O)c2ccc(S(C)(=O)=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532173 NTNGVKLKCWXHOK-DEOSSOPVSA-N 426.534 4.356 0 1 IIAF CN(C)c1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587572515 PQGJBTKWBNFJHG-RCZVLFRGSA-N 432.476 4.207 0 1 IIAF C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579887 AOTDYCYSQWAADL-YIEPVFBUSA-N 425.481 4.370 0 1 IIAF C[C@H](CN1CCCCCC1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655927 DODPMPXUFPJDPP-MRXNPFEDSA-N 425.479 4.494 0 1 IIAF COc1ccccc1CNC(=O)C[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755418 OEQVPMROYRRTDH-YEJXKQKISA-N 435.337 4.053 0 1 IIAF Cc1cc(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cncn1 587757221 GHRBSMVDKMZRFP-QKKBWIMNSA-N 429.337 4.468 0 1 IIAF CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)nc12 653742688 RNIIMHBSJBMPAX-UHFFFAOYSA-N 441.963 4.464 0 1 IIAF O=C(NC1CCN(C2CCC2)CC1)c1ccc(OC2CCN(C3CCC3)CC2)cc1Cl 653766304 JCIUFRTZMXHLKU-UHFFFAOYSA-N 446.035 4.482 0 1 IIAF COc1cc2c(cc1OC)[C@](CC1OCCO1)(c1ccc(OC(C)C)cc1)N(C)[C@@H](C)C2 962626949 KDZGNSHQJLAUEE-QYBDOPJKSA-N 441.568 4.374 0 1 IIAF COc1cc2c(cc1OC)[C@@](CC1OCCO1)(c1ccc(OC(C)C)cc1)N(C)[C@H](C)C2 962626954 KDZGNSHQJLAUEE-WXTAPIANSA-N 441.568 4.374 0 1 IIAF COc1ccc2c(c1OC)[C@H](c1ccnc(C(F)F)c1)N(C(=O)c1ccccc1N)CC2 963133344 BHNSWGKSADDDKU-NRFANRHFSA-N 439.462 4.407 0 1 IIAF COc1cc2c(cc1OC)[C@](CCC(=O)O)(C(C)(C)C)N(C(=O)c1ccccc1N)CC2 963149033 DCYPTGJQDZHZMQ-RUZDIDTESA-N 440.540 4.091 0 1 IIAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2sccc12 1857620850 SCNFKEIXBNFVNS-BYYDDPFNSA-N 438.488 4.070 0 1 IIAF O=C1COCCN1c1ccc(Nc2nc(Cl)nc(Nc3ccc(Cl)cc3)n2)cc1 1857632678 REZHAXYLGBBBRV-UHFFFAOYSA-N 431.283 4.029 0 1 IIAF Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCOC(=O)Cc1c(C)[nH]c2ccccc12 1857763362 KFVOWQWQMJWIAU-UHFFFAOYSA-N 430.508 4.393 0 1 IIAF CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@@]12[C@H]1CC[C@@H](C)[C@@]23CCC(C(=O)O)=C3C1 2356446884 ROWZXOYQHRRAQS-NURVUXLISA-N 440.632 4.106 0 1 IIAF CCCC(=O)O[C@H]1[C@@H]2[C@H]3CC(C)=CC[C@@H](OC(C)=O)[C@@]4(C)OC[C@@H](C)[C@@H](C[C@H]1C)[C@H]2[C@@H]4O3 2356711583 GYTDPYQYARBTNQ-FSXRDPEFSA-N 448.600 4.451 0 1 IIAF CC(C)(C)OC(=O)NCc1nnc([C@H](C(=O)OCc2ccccc2)c2ccccc2)s1 36379051 FTOFFADWVLMPQR-LJQANCHMSA-N 439.537 4.438 0 3 IIAF COc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1 839631 JAISZXOUESMARL-UHFFFAOYSA-N 441.918 4.068 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCC(C)(C)CO 4296647 CQUKYAOALPOKKM-CTNGQTDRSA-N 448.922 4.104 0 1 IIAF CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)[C@H](C)n2nc(C)cc2C)C3)c1 12130808 SFWLVBAKJKYQFX-LAUBAEHRSA-N 449.526 4.498 0 1 IIAF CC(=O)N1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)c2ccccc2Cl)C1 13442702 AKDXAJRUBSRQIE-UHFFFAOYSA-N 439.924 4.184 0 1 IIAF Cc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)CC(=O)N23)c1 26772147 XKSMSOOPHAVSEG-BVAGGSTKSA-N 427.548 4.494 0 1 IIAF biogenic Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(N3CCN[C@@H](C)C3)n2)s1 28396402 OZEHCMCMCZLHSV-AWEZNQCLSA-N 442.976 4.294 0 1 IIAF N=C(N)SCCCOc1oc(=O)c2cc(NC(=O)Cc3ccccc3)ccc2c1Cl 28757305 ZHJGOFFXQQJCKI-UHFFFAOYSA-N 445.928 4.023 0 1 IIAF Cc1nnc2n1-c1ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4)CC3)cc1CC2 40894623 DXWKXXMAPKKMQV-UHFFFAOYSA-N 435.959 4.178 0 1 IIAF CN(C)c1ncccc1[C@@H](OC1CN(C(=O)N2CCCCC2)C1)c1ccc(Cl)cc1 73279806 ZDGLZBVBKYHHGT-NRFANRHFSA-N 428.964 4.197 0 1 IIAF COc1cc(-c2nc3c(NCc4cccc(F)c4)ncnc3n2C[C@H]2CCCO2)ccc1O 82181450 RQXRTRRKCDXXDM-GOSISDBHSA-N 449.486 4.138 0 1 IIAF Cc1cccc2cc([C@@H](C)Nc3ncnc4[nH]cnc34)n(-c3c(F)cccc3F)c(=O)c12 88345947 LCLWNUJURJUANI-CYBMUJFWSA-N 432.434 4.417 0 1 IIAF OC[C@@H](CN1Cc2ccc(Cl)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1 89455448 KAVSHSNHZGLMBP-HXUWFJFHSA-N 429.923 4.176 0 1 IIAF Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C\CN(C)C)cc2n2cncc12 95921161 YMSXHRWUGLAAKL-YFHOEESVSA-N 432.503 4.154 0 1 IIAF in-vitro COc1cccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)c1 103637486 HQBCTFHFCUKGDU-UHFFFAOYSA-N 442.423 4.499 0 1 IIAF CCC[C@H](Nc1cncc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)n1)c1ccccc1 138372696 GMSRWTGPVBRILB-QHCPKHFHSA-N 429.568 4.485 0 1 IIAF CCNC(=O)Nc1ccc(-c2cncc(N[C@@H](COCC)c3ccccc3)n2)cc1OC 139600983 ZEAKHUZSYXEMFL-NRFANRHFSA-N 435.528 4.483 0 1 IIAF O=S(=O)(c1cccc([C@@H](O)C(F)(F)F)c1)c1cc(Cl)c2oc3c(c2c1)CNCC3 147525480 BIAKNNLXTLXEAB-GOSISDBHSA-N 445.846 4.160 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 201106317 YYJJRJRGMCXSAI-ZCPGDWHISA-N 428.573 4.090 0 1 IIAF C[C@H](CO)CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C 255232074 MDURQBXEJWFCKW-LAUXFZIZSA-N 434.661 4.399 0 1 IIAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cn2nccc12)C(=O)C1CC1 299825353 LXACOOBAWOKSPD-UHFFFAOYSA-N 445.441 4.406 0 1 IIAF CC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(N3CCN(C)CC3)cc2)n1 473089057 KDSPNDQAEMFZQR-UHFFFAOYSA-N 439.510 4.367 0 1 IIAF COC(=O)c1cccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586961219 QKCVCTYHQOLZQF-YSGRDPCXSA-N 439.537 4.044 0 1 IIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cncc(Br)c3[nH]2)c1 587155292 WKXMIDYXXCJDOZ-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF O=C(O)CCN(CCc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)Cc1ccccc1 587193205 FIEBRIDMNVEONE-UHFFFAOYSA-N 427.504 4.313 0 1 IIAF Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587580795 DRGSJLOGNLUALO-QFIPXVFZSA-N 429.472 4.337 0 1 IIAF COCCOCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587597279 QNLHZGFRUHBXBE-DHLKQENFSA-N 436.460 4.137 0 1 IIAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587700448 BEEKLZYYKYRQEX-VVVCHXIZSA-N 448.258 4.195 0 1 IIAF Cc1c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nnn1-c1ccc(F)cc1 587737305 ZBCUFDMMEGXSBG-BIBXISHDSA-N 433.300 4.414 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c[nH]ccc2=NC(=O)OC(C)(C)C)N1 587742459 LAVMQPWWHCFPTK-ADLMAVQZSA-N 436.325 4.376 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCc3nn(-c4ccccc4)nc32)N1 587758255 IECZJZVYIAQLDI-ZSEKCTLFSA-N 427.321 4.283 0 1 IIAF COc1cccc(-c2cc(O)cc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c2)c1 587933437 OJZHFVACGQCLSS-UHFFFAOYSA-N 426.476 4.367 0 1 IIAF O=C(O)CCN1CCC2(CC1)COc1cc(OCc3cc(Cl)nc(Cl)c3)ccc12 1857537803 XOTJCGNNCNODLQ-UHFFFAOYSA-N 437.323 4.168 0 1 IIAF COc1ccc2oc(=O)c(/C=C3\SC(=O)N(C(=O)c4ccc(Cl)cc4)C3=O)cc2c1 1857619287 CLADHNUJTPJITP-YVLHZVERSA-N 441.848 4.332 0 1 IIAF CC1=CC[C@@H]2C(C)(C)C[C@H](OC(=O)[C@](C)(O)[C@H](C)O)C[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 2356441348 OTBHAYSBMVNSRJ-FCHLCDNMSA-N 438.605 4.330 0 1 IIAF C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)[C@@H]1C 7003245 PFXXXLGHFMNKIX-NJNPRVFISA-N 428.573 4.189 0 1 IIAF COc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)N1CCCCC1)=C2 13553858 FNVZWLXIGNJAKD-HSZRJFAPSA-N 439.508 4.251 0 1 IIAF COc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)N1CCCCC1)=C2 13553859 FNVZWLXIGNJAKD-QHCPKHFHSA-N 439.508 4.251 0 1 IIAF C[C@H](CNc1ccc(-c2nc(C(=O)O)cs2)cc1)NC[C@H](O)c1cccc(Cl)c1 28948437 QHQNSVGZDQRIHI-YJYMSZOUSA-N 431.945 4.285 0 1 IIAF C[C@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 29045332 JKFPLTSHRKSYDP-HNNXBMFYSA-N 441.519 4.297 0 1 IIAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4CCOCC4)C=C3C)o2)cc1 30883265 KHWSXDSSRUVRKC-FUDKSRODSA-N 425.573 4.475 0 1 IIAF biogenic COc1cc(/C=C/c2c(/C=C/[N+](=O)[O-])cc(OC)c(OC)c2OC)cc(OC)c1OC 72123098 PHIHZFNNNOCBEU-XBLVEGMJSA-N 431.441 4.156 0 1 IIAF C[C@H](CNC1CCC1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72180009 XWBMANYPQKGJFZ-BDJLRTHQSA-N 435.412 4.426 0 1 IIAF Cc1ccc(CNc2ncnc3c2nc(-c2cccnc2)n3CC[C@@H]2CCCN2C)cc1 82179199 HFXBVNLNBNNQCH-NRFANRHFSA-N 427.556 4.293 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2cccnc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187237 HWMMFKIUVVBSTA-OAQYLSRUSA-N 445.546 4.166 0 1 IIAF COc1ncccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(C2=NCCS2)cc1 96177200 ALJZSPJFCTZKJK-IBGZPJMESA-N 447.564 4.354 0 1 IIAF CC(C)(C)OC(=O)N[C@@]12CCCC[C@H](CC1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 101142820 ALYQLYNHAPURPD-MRAWALMUSA-N 435.011 4.296 0 1 IIAF CCOc1cc([C@@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@H]2CCCO2)ccc1O 103995590 APFSFWQFTYMYAQ-ZHRRBRCNSA-N 427.497 4.321 0 1 IIAF NC(=O)[C@H]1CC=C(c2cc3c(-c4cncc(OCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 220267793 KPWJHBYCFOHEMY-KRWDZBQOSA-N 443.482 4.407 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@@H]3C[C@@]34CCOc3ccc(OC)cc34)nc2c1 586916677 NHJJEWLRZGDFTJ-LHSJRXKWSA-N 443.297 4.328 0 1 IIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3c(Cl)ccnc3[nH]2)ccc1Cl 586964027 VXWJYZRXBGFLBR-UHFFFAOYSA-N 433.324 4.396 0 1 IIAF COCCCNc1nc(C)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)s1 586992921 AWHPCEOADOAADE-UHFFFAOYSA-N 431.517 5.032 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(Cl)ccnc4[nH]3)ccc2s1 587035084 NTBDRERASKHYBF-UHFFFAOYSA-N 444.900 4.158 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1 587047862 AYFFVGBBWAZEIV-MHNQQFQPSA-N 440.891 4.331 0 1 IIAF O=C(CSCc1nc2cnc(C(F)(F)F)[nH]c-2n1)Nc1ccc(C(F)(F)F)cc1 587114659 WFQNCMXVJBPIDN-UHFFFAOYSA-N 435.353 4.214 0 1 IIAF O=S(=O)(NCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)c1ccc(F)c(F)c1F 587133880 GLTIWTMRQXUKQR-UHFFFAOYSA-N 443.756 4.131 0 1 IIAF Cc1c(Br)cccc1C(=O)c1c(CO)oc2cc(Br)cnc12 587272721 AWSHLGRPEWQJJU-UHFFFAOYSA-N 425.076 4.385 0 1 IIAF COC1CCC2(CC1)NC(=O)[C@H](c1cc(C)ccc1C)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587401025 PKFXUDOPBAGQOS-UBHJIJACSA-N 448.563 4.139 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N3CCCCC3)cc1)CC2=O 587491075 ICJVXRXOXKGTKN-XMMPIXPASA-N 443.565 4.400 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)C(F)F)cc2)N1 587713990 DPGLMBWHVYGDFD-YPMLDQLKSA-N 448.304 4.382 0 1 IIAF Cc1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(=O)n(-c2ccccc2)n1C 587772794 WYQNOMITMZJEAE-MPBGBICISA-N 430.321 4.010 0 1 IIAF CCOC(=O)C[C@@]1(c2sc(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587857132 ZWENZUPGZIRDEX-APBUJDDRSA-N 441.366 4.393 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1[nH]c(C)c(C(=O)NC)c1C 587859997 OHVSKUDCIWNSGJ-UHFFFAOYSA-N 435.311 4.249 0 1 IIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1C1(OC)CC1 962993182 ZHGHNRTUDFILKX-QHCPKHFHSA-N 443.927 4.235 0 1 IIAF Cn1cc([C@@]2(C(F)(F)Cl)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc21 963227305 GVQDIXOGYLTLNV-KNQAVFIVSA-N 441.865 4.401 0 1 IIAF CCOC(=O)CCCCC[C@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963513264 ZXTOWIRHTPSBEZ-NBGIEHNGSA-N 443.515 4.196 0 1 IIAF CCCC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1 1857648003 UARGANIVTOVJSM-UHFFFAOYSA-N 445.610 4.463 0 1 IIAF NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 13662141 KQKWGPIBEGEBFO-INIZCTEOSA-N 431.380 4.214 0 3 IIAF Cc1ccc(C)n1CCN1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 20103475 FTQUMJOIKUIBIH-UHFFFAOYSA-N 442.913 4.033 0 3 IIAF O=C(c1cccs1)N1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccccc1 61923075 HRADCFUQPGYILG-YPAWHYETSA-N 448.523 4.335 0 3 IIAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2cccc(C(C)=O)c2)O3)cc1 61926893 BXIRHEYTBJLKGS-RUZDIDTESA-N 429.476 4.242 0 3 IIAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)cc(OC)c1 4052938 GECUATNIVAVJAV-GMAHTHKFSA-N 436.533 4.216 0 1 IIAF O=C1CC2(CCCCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1 13560169 XLTTZOVFXUSDEW-UHFFFAOYSA-N 438.399 4.215 0 1 IIAF Cc1cccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)c1 26171482 IBFSTESMBHZKAL-VWLOTQADSA-N 440.547 4.203 0 1 IIAF NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3Cl)ccc2c1=O 27305763 XSQLNMFYTBVBOK-UHFFFAOYSA-N 426.259 4.164 0 1 IIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc(C)c(C)c2)n2nccc2N1 40935142 XOCBRHYKFZEESC-RUZDIDTESA-N 445.542 4.277 0 1 IIAF CCOc1ccc2nc(C)cc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1 40974204 ITDRBAZMQGDVDW-UHFFFAOYSA-N 435.509 4.276 0 1 IIAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccccc1 43527133 RMKCDIFQRQVYHS-KWXIBIRDSA-N 431.624 4.082 0 1 IIAF biogenic O=C(c1cscn1)N1CCC(N[C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 72186271 PRPFRWYIKRSJRR-HXUWFJFHSA-N 430.936 4.314 0 1 IIAF CC(C)CNc1ncnc2c1nc(C[C@H](C)c1ccccc1)n2CCCN1CCCC1=O 82178114 GQDHDESCJJIMQW-IBGZPJMESA-N 434.588 4.253 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@H]1[C@H](O)[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 95912252 NDRFXTSOOBKFGG-NFXUOIEBSA-N 429.645 4.258 0 1 IIAF biogenic,in-vitro Cc1c(S(=O)(=O)Cc2ccccc2)c2ccccn2c1CC(=O)N(C)Cc1ccccc1 96282660 HPRJTNHXGPDFEF-UHFFFAOYSA-N 446.572 4.423 0 1 IIAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3-c2ccccc2)nc1 142237531 STJSWDOVKNKFNU-UHFFFAOYSA-N 434.503 4.424 0 1 IIAF Cc1nn(C)c(C)c1CCc1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1 169307426 DNIIONVZOFIGID-UHFFFAOYSA-N 437.569 4.218 0 1 IIAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc2sc(C)nc2c1 169696032 DJMKCXKCKZTOAV-NHCUHLMSSA-N 436.533 4.249 0 1 IIAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4ccon4)cc3)C2)ccn1 169709447 XQLGZFNTNVEZOJ-UWJYYQICSA-N 436.512 4.006 0 1 IIAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 253868635 DCOHDYKJSIUKOY-UPVQGACJSA-N 442.943 4.245 0 1 IIAF O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3C[C@H]4C[C@H]3CN4)ccc2c1 261179279 VQQHZQHBXFLNTH-UXHICEINSA-N 440.469 4.375 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc1cccnc1)CC2=O 587470012 KNMKANRITPQHAU-HTAPYJJXSA-N 440.540 4.457 0 1 IIAF C[C@@H]1CN(c2cccc([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)S(=O)(=O)C1 587533171 UNZZOGYSKVXJQB-VOIUYBSRSA-N 425.550 4.232 0 1 IIAF Nc1cccc2c1C(=O)c1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578685 WSFRRYCWGLQNDR-WNCULLNHSA-N 435.435 4.424 0 1 IIAF Cc1cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)c2cc(Br)ccc2n1 587650775 DJWKRLIQYKCVNY-UHFFFAOYSA-N 428.673 4.358 0 1 IIAF CCn1ncc(-c2cc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c3ccccc3n2)c1C 587653637 ZSYQHNIAFZZZED-UHFFFAOYSA-N 443.894 4.478 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(C(=O)O)cc3)CC2)N1 587765055 BMNYZHMTMREMIK-CYBMUJFWSA-N 433.321 4.316 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(CC(=O)c2ccccc2)N1 587826107 GIQAFVDLTHIVAV-YEJXKQKISA-N 434.305 4.456 0 1 IIAF Cc1ccsc1[C@]1(CCCC(=O)O)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962661655 HZFIMKMOPZYXHF-ZEQRLZLVSA-N 438.549 4.202 0 1 IIAF CC[C@@]1(c2ccc(OC)c(C)c2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963153707 WHDGOFSGVDCQJF-OPAMFIHVSA-N 432.542 4.360 0 1 IIAF Cc1ccc([C@]2(C[C@H]3CC[C@@H](C(=O)O)C3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963234418 QLDUOSGSVAAFBL-SWFWOGBESA-N 444.531 4.277 0 1 IIAF CCn1nc(C)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c1F 963441208 AZBHBPPCMXFQNE-SIKLNZKXSA-N 446.482 4.073 0 1 IIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CN)c3)cc2NC(=N)C1 1772654440 HNLPUCIPDGXDLD-UHFFFAOYSA-N 433.556 4.222 0 1 IIAF O=C(Nc1cccc(F)c1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 1857572375 XOCCOWFDKPTKDQ-UHFFFAOYSA-N 433.464 4.455 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C=CSC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356624974 VZCQZASXHFXLSM-NHCUHLMSSA-N 444.505 4.303 0 1 IIAF CC(C)CN[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12 2356843580 NNLMHEABEOKNPO-ZGFBMJKBSA-N 430.552 4.003 0 1 IIAF COc1cc2nc3n(c(=O)c2cc1OC)-c1cc2ccccc2cc1C(=O)N[C@@H]3CC(C)C 61921305 QZEKZLGJLOTBFK-HXUWFJFHSA-N 443.503 4.387 0 3 IIAF CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2 13466384 GKQOAPLINABYCX-IXKJSCDLSA-N 429.469 4.192 0 1 IIAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCCN1CCN(c2ccccc2)CC1 26720157 FWERNMPKOWJWRZ-UHFFFAOYSA-N 436.503 4.293 0 1 IIAF COc1ccc(COC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)cc1 28528258 BKLYUVKUMMLBIJ-IBGZPJMESA-N 445.498 4.441 0 1 IIAF CCCc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(F)cc1 28768651 QRKZQUVRIYTZSI-UHFFFAOYSA-N 427.423 4.297 0 1 IIAF COc1ccc(-c2cnccn2)c2cc(C(=O)Nc3ccc(Cn4ccnc4)cc3)oc12 49036273 JMGQLYFBNWEUBU-UHFFFAOYSA-N 425.448 4.396 0 1 IIAF Cc1ccc(C)c(SC2=NS(=O)(=O)c3cc(C(=O)NCc4ccccc4)ccc32)c1 64734966 FAGUSUJGEMUNRO-UHFFFAOYSA-N 436.558 4.475 0 1 IIAF CC(=O)N1CCN(c2ncc(-c3ncc(C)o3)c(-c3ccc(-c4ccccc4)cc3)n2)CC1 82176614 OODNHCNJAWQDDJ-UHFFFAOYSA-N 439.519 4.443 0 1 IIAF CC(C)n1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205880 VMYUBRJDCHQDGQ-HZPDHXFCSA-N 438.450 4.011 0 1 IIAF Fc1cccc(F)c1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21 84604489 KGXDTVHRHKTTQK-UHFFFAOYSA-N 441.507 4.258 0 1 IIAF COc1ccc2c(Oc3ccc(CC(=O)Nc4cc(C)nn4C)c(OC)c3)ccnc2c1 84615999 QLGPUCHJSSSJAW-UHFFFAOYSA-N 432.480 4.267 0 1 IIAF N[C@H]1CN(c2ccc(-n3ccc(-c4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)ccc1F 84619373 XDIUEEGOCPETAG-VWNXMTODSA-N 444.485 4.109 0 1 IIAF CCO/C(O)=C1/C(CC)=Nc2ccccc2N=C1NS(=O)(=O)c1cccc(C(C)=O)c1 101853998 LUVCJMDQKGERKW-XDOYNYLZSA-N 441.509 4.200 0 1 IIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccc(F)cc2)cc1F 103212327 BFDCOGMSARKZJL-HXUWFJFHSA-N 444.507 4.346 0 1 IIAF COc1ccc(CCNC(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)cc1OC 103584386 DUDXYJDKRWIIJO-UHFFFAOYSA-N 448.548 4.192 0 1 IIAF [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)[C@@H](C)O)c(C)c1Cl 146552455 QOKLJOCZUOHMQW-KZULUSFZSA-N 446.916 4.187 0 1 IIAF COc1cc2ccn(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c2cn1 201538209 CRDQOSODFONUFQ-UHFFFAOYSA-N 442.479 4.157 0 1 IIAF CN1C(=O)[C@@](CCC2CCCCC2)(C[C@@H]2CCCN(C(=O)CC3CCCC3)C2)N=C1N 209332812 UUQZJEIUVHUPML-SQJMNOBHSA-N 430.637 4.081 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nc(-c3ccccc3Cl)no2)n1 221131568 JHJVPUJOBOLPSF-SWLSCSKDSA-N 428.880 4.334 0 1 IIAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cccnc3)n1C2 226139171 VKDZQRGLSAJSNR-SWLSCSKDSA-N 433.821 4.372 0 1 IIAF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(Br)c(O)c3[nH]2)cs1 587014659 WDQBROLJWFHQQO-UHFFFAOYSA-N 425.308 4.179 0 1 IIAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2cnc(C(F)(F)C(F)(F)F)cc2[nH]1 587038773 LWEBGJKDRLFSLN-UHFFFAOYSA-N 436.366 4.478 0 1 IIAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(Cl)nc2[nH]1 587140351 DHKIVVWNGZOJCR-AWEZNQCLSA-N 431.320 4.470 0 1 IIAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc(N4CCCC4)ccc32)[C@@H]1c1ccc(F)cc1 587345344 OSLHJQIVUYMMBO-ZEQKJWHPSA-N 444.462 4.338 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCOc3ccc(I)cc31)O2 587387013 NRIDIZGVHWFNGH-IBGZPJMESA-N 435.261 4.215 0 1 IIAF CCOC(=O)/C=C/c1cc([C@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cn1C 587392208 XFWRTQCWZXWYNZ-QJASNXPTSA-N 430.504 4.401 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(O[C@@H](C(=O)O)c4ccccc4)c1)[C@@H](C2)C3=O 587439989 MYDOIFCNEQGMAX-PISWEHOVSA-N 446.455 4.397 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1sc(Nc4ccccc4OC)nc1Cl)[C@@H](C2)C3=O 587453215 WDHLAVCTKLQQBM-KPZWWZAWSA-N 428.897 5.046 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(F)(F)C1 587556271 NWFRBYKRQWWJMN-VGOFRKELSA-N 447.434 4.369 0 1 IIAF C[C@@]1(c2c(F)cccc2N2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587559090 VWFVYWIKORRHRR-DHLKQENFSA-N 435.451 4.245 0 1 IIAF COc1nccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1NC(=O)C(C)(C)C 587575503 CMGJKPLFOIHWFE-GCJKJVERSA-N 448.475 4.483 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(O)cc1)c1ccc(O)cc1O 587610203 PWTRJSYYTXLOFH-JYFHCDHNSA-N 442.423 4.414 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(CC(=O)O)c3ccccc23)N1 587759423 TVOIQVMMEGYVCC-GTJPDFRWSA-N 431.305 4.425 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587841173 QFBBZROSXHRQQP-HXPMCKFVSA-N 441.366 4.148 0 1 IIAF O=C(N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)CF)c1)OCc1ccccc1 621431772 IMZFEQHTZNMDJA-JOCHJYFZSA-N 434.467 4.315 0 1 IIAF C[C@H]1CCCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2ccccc2)C1 653720262 LBWVVXDRBMOCJC-MBSDFSHPSA-N 429.520 4.203 0 1 IIAF O=C(Nc1ccc(Cl)cc1)c1ccc(N2C(=O)N/C(=C\c3ccc(O)cc3)C2=O)cc1 653810882 KTNJMCZDPWQTBP-MOSHPQCFSA-N 433.851 4.395 0 1 IIAF C[C@H](C(=O)c1ccccc1)[C@@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975092 XPZJIWUOMKRJMA-JXZYVVILSA-N 447.787 4.494 0 1 IIAF NC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772598232 LYUWFBBAMQKLEL-UHFFFAOYSA-N 435.846 4.078 0 1 IIAF CC(C)c1cc(CNC(=O)c2ccc(C(F)(F)F)c(OC3CCN(C)CC3)c2)on1 1772639786 AFQZDXASSBDZIH-UHFFFAOYSA-N 425.451 4.220 0 1 IIAF COc1cc(NC(=O)c2csc(Nc3cccc4[nH]ncc34)n2)cc(OC)c1OC 1857613028 CPRBKEORBHOHNV-UHFFFAOYSA-N 425.470 4.041 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4cccc(O)c4)nn3)cc2)c1C(F)(F)F 1857751025 FITCSTBVHOBJRF-UHFFFAOYSA-N 443.385 4.021 0 1 IIAF COc1c(O)cc2c(c1OC)-c1c(cc(O)c(OC)c1OC)[C@H](OC(C)=O)[C@@H](C)[C@H](C)C2 2356562099 NUGNMKCLSNSPDK-XAAFQQQXSA-N 446.496 4.232 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@H]1[C@@H]([C@@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2[C@H]1O 2356580013 NDRFXTSOOBKFGG-HWVMTRNWSA-N 429.645 4.258 0 1 IIAF C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccc3)[C@H](C)[C@@H]2[C@@H]1O 2356756634 XQFVJXYKFNOAAJ-JDOWQOKNSA-N 440.628 4.257 0 1 IIAF C[C@@H](NC(=O)Cn1cnc2c(OCc3ccccc3)ncnc21)c1cccc2ccccc12 61947313 IMSLFMIRTSFHSC-GOSISDBHSA-N 437.503 4.436 0 3 IIAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2ccccc2F)c(OC)c1 4295912 ZSZGBLJSRKXOBI-NOZRDPDXSA-N 448.494 4.294 0 1 IIAF C[C@@H]1C(C(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)=Cc2ccccc21 13601762 KPFNWYVWLUHPGO-OWJWWREXSA-N 425.463 4.258 0 1 IIAF COc1ccc(CN2C[C@@H]3C[C@H](C2)Cn2c3c(-c3ccc(NC(C)=O)cc3)ccc2=O)cc1 25431366 AURVBRUHCALTML-IRLDBZIGSA-N 443.547 4.102 0 1 IIAF biogenic CCOc1cc2c(cc1OC(C)=O)CC(=O)C[C@@H]1[C@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]12 26490703 HGZOAMZNFYSFAH-HBOGDFLJSA-N 428.525 4.368 0 1 IIAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CSc1c(Cl)cccc1Cl 26935232 IZHXGLJHHXVQFH-HNNXBMFYSA-N 442.320 4.424 0 1 IIAF O=C(NC(=S)Nc1ccc(Oc2ncc(Br)cn2)cc1)c1ccccc1 28572700 CGTCVKXMRKPBPZ-UHFFFAOYSA-N 429.299 4.158 0 1 IIAF CC(C)C(=O)N[C@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21 29038609 NDCFZCPGTKKFMD-QHCPKHFHSA-N 448.636 4.421 0 1 IIAF COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)C)cc2Cl)CC1 43068645 HFDLRSVGMTZWBX-UHFFFAOYSA-N 429.948 4.296 0 1 IIAF NC1CCN(CCc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 45229739 MQBRCYNLKHJEIJ-UHFFFAOYSA-N 435.593 4.120 0 1 IIAF O=C(NCc1noc(-c2c3ccccc3nn2CCc2cccs2)n1)c1ccccc1 117046994 PTZARAVGERELHW-UHFFFAOYSA-N 429.505 4.321 0 1 IIAF NCC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 117684949 GUSNCWNJVRLHCL-UHFFFAOYSA-N 442.571 4.408 0 1 IIAF C[C@@H]1[C@H]2NC[C@H](C)C[C@]2(O)O[C@@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 119380779 ZHFCFFSSVSIEIR-FIMRVTIZSA-N 431.661 4.338 0 1 IIAF endogenous,in-man CC[C@@H](NC(=O)c1cc(C(=O)Nc2nc(C)c(C)s2)c2n1CCOC2)c1ccccc1 143914495 YLTJADFJYBASEK-GOSISDBHSA-N 438.553 4.225 0 1 IIAF CCCc1c(OCc2cccc(Oc3ncccc3-c3nnn[nH]3)c2)ccc(C(C)=O)c1O 149655706 SJYPGLAXMLBTJM-UHFFFAOYSA-N 445.479 4.494 0 1 IIAF Cc1ccc2nc(-c3cc4nc(N5CCCC5)cc(NC5CCOCC5)n4n3)c(C)nc2c1 149811367 HVLJDVRJYFMPMT-UHFFFAOYSA-N 443.555 4.147 0 1 IIAF COc1cc(OC)cc(N(C[C@H](O)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204149089 SBMUXRCSESCJIO-VWLOTQADSA-N 447.539 4.203 0 1 IIAF CN1CCC(NCc2ccc(Nc3ncc4cnn([C@H]5C[C@@H]6CC[C@H]5C6)c4n3)cc2)CC1 204918280 GJNRDIJNQAXJRO-MSYCTHLASA-N 431.588 4.115 0 1 IIAF NC(=O)O[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 253637913 GDPUOZARESERMH-DHFPXDALSA-N 429.872 4.325 0 1 IIAF CC(C)[C@H]1CC[C@@H](N2CCC3(CC2)[C@@H]2CN(CCO)C[C@@H]2CN3c2ccccc2)CC1 253656028 PHEREHWNPUIWHS-QJXQVQFTSA-N 425.661 4.096 0 1 IIAF CN1CCN(C(=O)CC[C@H](Cc2ccccc2)Nc2ccnc3cc(Cl)ccc23)CC1 299839236 QXQJSDIENKRSEU-OAQYLSRUSA-N 436.987 4.466 0 1 IIAF Cc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1C 586949961 JLDGZARIMSABTC-UHFFFAOYSA-N 435.505 4.419 0 1 IIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(O)cccc5[nH]4)[nH]c23)cc1 586953862 UBRVDSWYYLBYPS-UHFFFAOYSA-N 434.477 4.226 0 1 IIAF O=S(=O)(c1cc(-c2nc3nc(Cl)c[nH]c-3n2)ccc1Cl)N1CCc2ccccc21 586954522 CKDNLQASHIMANL-UHFFFAOYSA-N 446.319 4.030 0 1 IIAF CC1=C(c2ccc3nc(COc4ccccc4C4SCCS4)[nH]c3c2)NNC(=O)C1 587043842 NUUDGOUUMIMCJY-UHFFFAOYSA-N 438.578 4.376 0 1 IIAF COC(=O)c1c(CC(=O)O)[nH]c(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)c1C 587098403 XPPDVZQBJIIBCU-UHFFFAOYSA-N 440.455 4.472 0 1 IIAF Cc1cc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2cc1Br 587260600 ZZJNMUGJEYMVAG-INIZCTEOSA-N 431.334 4.340 0 1 IIAF Nc1nc(C[C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cs1 587609425 BWZUVLLWWJOLIR-RDPSFJRHSA-N 430.485 4.531 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)N(C(=O)OC(C)(C)C)C[C@H]2C)N1 587763004 WMUWLTUPAPUMIA-FKANQGBASA-N 441.341 4.121 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(CS(=O)(=O)NC)cc1 587860429 VZUUNGOCWIXFRM-UHFFFAOYSA-N 440.352 4.294 0 1 IIAF Cc1ccc([C@@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1Cl 963227778 GWUREGHZAPJIGD-XUZZJYLKSA-N 438.911 4.294 0 1 IIAF CC(C)(C)c1ccc([C@]2(C3CCNCC3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963233628 PEHJESLQQPLTCB-LEAFIULHSA-N 443.591 4.374 0 1 IIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@@H]2c1cccc(N)c1 1772606510 LDGHRNHLQSSGCZ-OAQYLSRUSA-N 425.492 4.429 0 1 IIAF CCOC(=O)[C@H](C(=O)c1ccc(OC)cc1)[C@@H](NC(C)=O)c1ccc(C(C)(C)C)cc1 1857609848 PYCXRMZVHAZCRG-VXKWHMMOSA-N 425.525 4.232 0 1 IIAF O=C(c1cccs1)N1CCN([C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)CC1 1857645312 GGKBQPUVIKJBJH-FQEVSTJZSA-N 447.560 4.104 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)CC(C)C 2356453860 OTPPBVXHAZMEIO-YADHBBJMSA-N 428.481 4.472 0 1 IIAF COc1ccc(C(=O)O[C@@H]2CC(C)=C[C@H](OC(C)=O)[C@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)cc1 2356588305 OXKMNBITZDQOOE-UFCJSKGKSA-N 430.541 4.306 0 1 IIAF CC(=CCc1c(O)cc(O)c2c1C[C@H](C)OC2=O)CCC=C(C)CC[C@@H](O)C(C)(C)O 2356718667 CBQSQQCAFNEQFL-HTAPYJJXSA-N 432.557 4.327 0 1 IIAF C[C@]1(O)CCN(C(=O)c2ccccc2)[C@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 2356752269 HPKQCXGMDXOXNS-DPLHUUCSSA-N 438.524 4.024 0 1 IIAF O=C(O)C[C@H]1CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1Cc1nc2ccc(F)cc2[nH]1 2356778296 QYOAXCYBXNUYGJ-CABCVRRESA-N 429.879 4.151 0 1 IIAF CCCCOC[C@H]1CN(Cc2ccccc2OC)S(=O)(=O)c2cc(Cl)ccc2O1 72134940 WNTMMZNSLHLHLG-GOSISDBHSA-N 439.961 4.117 0 3 IIAF CCOC(=O)CCCNC(=O)OCCCN1CCC2(CCC(c3ccccc3)CC2)C1=O 96019345 XNGCIHXRENUFKA-UHFFFAOYSA-N 444.572 4.023 0 3 IIAF CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1 3779996 ZCLCUGHPNSTPGZ-HXUWFJFHSA-N 429.561 4.340 0 1 IIAF COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1 3936363 QXWNDTWKOGDJMG-VHXPQNKSSA-N 427.504 4.467 0 1 IIAF Cc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCC(=O)O)nn32)cc1 8584777 PPSKPCACNUHZKY-SFHVURJKSA-N 437.887 4.099 0 1 IIAF COc1cc(OC)cc(-c2nc3nc(C)c(CCC(=O)Nc4ccc(C)cc4)c(C)n3n2)c1 8598950 NRENOIFLNCQFSA-UHFFFAOYSA-N 445.523 4.305 0 1 IIAF CC(C)c1cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc2c1NC(=O)CC2 26830168 OYTOCCLQQYRRTO-UHFFFAOYSA-N 433.596 4.474 0 1 IIAF CN1C[C@@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@@H]21 27621325 WOGXTMUXAKBBQQ-VXNXHJTFSA-N 426.513 4.395 0 1 IIAF CC(C)Nc1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1 28820776 PVBCUDZVTSPYDM-SNVBAGLBSA-N 425.530 4.270 0 1 IIAF O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@H](CN1CC[C@H](O)C1)c1ccccc1 36190531 VQLWORQLQXNPGX-SIKLNZKXSA-N 444.453 4.070 0 1 IIAF Cn1c2c(c3ccccc31)[C@](C)(c1cccc(CC(=O)O)c1)c1cc(C(=O)O)sc1C2=O 40641541 KQQIIIJVHSIPAO-RUZDIDTESA-N 445.496 4.464 0 1 IIAF O=C(COc1ccc(OCCOc2ccccc2)cc1)Cn1ccc2cc(C(=O)O)ccc21 49035261 AMJHQUUPKWXGCD-UHFFFAOYSA-N 445.471 4.445 0 1 IIAF CC(C)(C)c1cc(C(=O)N2CCOCC2)c(NC(=O)Nc2ccc3[nH]ncc3c2)s1 66058797 KTDZOFUSVFJJKK-UHFFFAOYSA-N 427.530 4.038 0 1 IIAF COc1cc(C(=O)c2ccc3c(Br)c(OC)ccc3n2)cc(OC)c1OC 73223095 PIFFHHMKOMMSNQ-UHFFFAOYSA-N 432.270 4.263 0 1 IIAF Cc1cc(C)n2nc(SCc3nnc(SCc4cc(F)cc(F)c4)s3)nc2n1 96927706 VRMLFMYBTQJEBY-UHFFFAOYSA-N 436.538 4.455 0 1 IIAF COC(=O)[C@@]1(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C=C1CO 98083538 JWHSEPOFVRPVLP-JOCHJYFZSA-N 434.319 4.058 0 1 IIAF COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1C)CC2 169702354 SETKOJOYYAFPJE-UHFFFAOYSA-N 441.491 4.402 0 1 IIAF Cc1onc(-c2ccccc2)c1CNc1ccc(C(=O)NCc2cc(F)cc(F)c2)nn1 207331248 ZMOGRJLCEHVTEZ-UHFFFAOYSA-N 435.434 4.260 0 1 IIAF CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(C(F)(F)F)CCCCC2)cc1F 216239409 YQCKNEYNYXBMJA-UHFFFAOYSA-N 437.455 4.284 0 1 IIAF CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(CC)CC[C@@](C)(O)CC4)nc3cc2Cl)CC1 261116393 IVXREHUZWIXJIB-YHBQERECSA-N 432.996 4.262 0 1 IIAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 586950351 UWNGQHJJUJOZSF-UHFFFAOYSA-N 448.264 4.307 0 1 IIAF COc1cc(/C=C/c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)ccc1Br 586977246 JXXJEUJUGUVITO-XBXARRHUSA-N 427.346 4.256 0 1 IIAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(I)cccc2[nH]1 587039632 UFHHHPIXNMMNHH-UHFFFAOYSA-N 443.270 4.033 0 1 IIAF Nc1ncc(-c2nc3cccc(I)c3[nH]2)c(-c2ccccc2Cl)n1 587061707 XSIHALTUFPGNJT-UHFFFAOYSA-N 447.667 4.527 0 1 IIAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)[nH]c12 587068016 WHCOLFCVMQNQPR-UHFFFAOYSA-N 441.940 4.293 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)c1C(F)(F)F 587114551 FNVZYLSFYLSTNZ-UHFFFAOYSA-N 444.369 4.309 0 1 IIAF O=C(Nc1ccc(F)cc1)N1CCC[C@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587167452 NLGHYKVSXQTYFV-KRWDZBQOSA-N 447.474 4.130 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H](F)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587332869 DWDBKFSKNOWJMG-YCRNBWNJSA-N 431.435 4.218 0 1 IIAF C[C@]1(CC(=O)NCCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341397 XJDBRMZKAVUPAO-AZGAKELHSA-N 433.479 4.398 0 1 IIAF COC(=O)[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345472 JBMQEDNQDIBDCI-WIOPSUGQSA-N 431.419 4.440 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c1)[C@@H](C2)C3=O 587435062 CYRGUFRYIRDVCH-MUFBNLQYSA-N 431.488 4.038 0 1 IIAF CN(C)c1nc2ccccc2c(O)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572551 PUVUJKZKLIOUCK-DVECYGJZSA-N 428.444 4.415 0 1 IIAF CS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)c1 587607707 NLBUKDMIDXBFOG-RXVVDRJESA-N 430.865 4.152 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(Br)ccc12 587679940 GCDTYNXAYPKIAS-QPFGOUBPSA-N 440.110 4.081 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCCn3ccnc3)c2)N1 587754845 NGXSOXJQKPPYPH-SPLOXXLWSA-N 430.321 4.487 0 1 IIAF COC(=O)c1ccc(OCC(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1 587862165 GEXANCJOKAIAJS-UHFFFAOYSA-N 434.370 4.083 0 1 IIAF COc1ccc(-c2cc(O)n(-c3ccnc(Br)c3)c2O)cc1Br 587940122 MOZLZUUQPGAQFA-UHFFFAOYSA-N 440.091 4.484 0 1 IIAF COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1CF 1857567009 YBRSQRIEZHAOGT-VUMVONDWSA-N 437.552 4.309 0 1 IIAF COc1cc(-c2nc3ccc(NC(=O)Nc4ccc(C)cc4)cn3n2)cc(OC)c1OC 1857613674 HCUXAKQDFMPVIP-UHFFFAOYSA-N 433.468 4.375 0 1 IIAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@]3(O)CC[C@@]21C 2356656522 IXGONUKVIBKTRH-RYRXHPIWSA-N 432.645 4.365 0 1 IIAF O=C(CN1[C@H]2CCC[C@H]1CC(NC(=O)c1ccco1)C2)Nc1ccccc1C(F)(F)F 100556965 BLBGNGWSVDTIKD-HOTGVXAUSA-N 435.446 4.052 0 3 IIAF CCCCN1C(=O)[C@@H](CC(=O)NC2CCCCC2)CC(C(=O)N2CCCCCC2)=C1C 169303364 KVQPWYDJJSFGSE-HXUWFJFHSA-N 431.621 4.151 0 3 IIAF O=C(N[C@H](Cc1ccccc1)C(=O)OCc1cnc(-c2ccccc2)o1)c1ccccc1 9860960 GHIOYSGXCQGOFJ-HSZRJFAPSA-N 426.472 4.426 0 1 IIAF Cc1c(CC(N)=O)c2cc(OCc3cccc(C(=O)O)c3)ccc2n1Cc1ccccc1 13445838 NTMBMSPLOFNAOC-UHFFFAOYSA-N 428.488 4.303 0 1 IIAF COc1ccc(CNc2nc(N(CCO)Cc3ccccc3)nc3c2ncn3C(C)C)cc1 26402743 WMNCCMQGFVRUQR-UHFFFAOYSA-N 446.555 4.027 0 1 IIAF O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1F)c1ccccc1F)CC2 28886209 GPNRKVNAMNPYNQ-UHFFFAOYSA-N 433.502 4.483 0 1 IIAF CCN(C(=O)c1ccncc1)c1cc(C(=O)N[C@@H](C)COC)cc(-c2ccc(C)cc2)c1 143537579 SPZMQVOGNHWTSI-IBGZPJMESA-N 431.536 4.488 0 1 IIAF COc1ccccc1-n1nnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 225975933 AJKNIOFHRYQCIV-UHFFFAOYSA-N 436.821 4.147 0 1 IIAF O=c1cc(NCCCNCc2c[nH]c3ccc(Br)cc23)[nH]c2ccccc12 230568454 LWMOAWCHBCLVER-UHFFFAOYSA-N 425.330 4.364 0 1 IIAF CC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586943814 GEJQLBPFRKMDBJ-UHFFFAOYSA-N 425.535 4.015 0 1 IIAF O=C1C[C@H](c2nc3c(Br)cnc(Cl)c3[nH]2)CN1Cc1ccc(F)cc1F 587147774 BDGZFVVRLMUVJM-VIFPVBQESA-N 441.663 4.168 0 1 IIAF CCS(=O)(=O)c1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1 587182624 LUKILUILWSDWBC-UHFFFAOYSA-N 446.697 4.282 0 1 IIAF C[C@]1(c2ccc(N3C(=O)C=CC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339929 GYCYIDXRVQXFAN-AZGAKELHSA-N 443.430 4.235 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(Br)c(C)nn1[C@@H]1CCCCO1)[C@@H](C2)C3=O 587412258 IEGKKXNEEHVLEA-KPHUOKFYSA-N 433.302 4.150 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)NCc3ccco3)cc1)CC2=O 587470003 KIHIWRYEBVINEC-HSZRJFAPSA-N 435.476 4.339 0 1 IIAF C[C@]1([C@@H]2CN(Cc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582189 KPIOEFNMYABHBY-PPJWLVRDSA-N 431.488 4.014 0 1 IIAF COc1ccc(C)cc1[C@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595292 QZLQWOXKFGWRTH-DHLKQENFSA-N 434.444 4.431 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587601354 SGDABNCXBWWLGP-RDGATRHJSA-N 434.444 4.211 0 1 IIAF COc1ccc(CNC(=O)C[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587757947 VQKZFPUOIGCAJP-LRTDBIEQSA-N 435.337 4.053 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC(N)=O)c3ccccc23)N1 587758080 PHZSOVXUDSPFFP-QKVFXAPYSA-N 430.321 4.042 0 1 IIAF COc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1O[C@@H](C)C(=O)O 587790225 GNMQNADKFMJUNJ-DDBGAENHSA-N 438.293 4.072 0 1 IIAF O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)n1nc2cc1Oc1ccc(F)cc1-2 587877018 ZDUZUOGAXPCIGD-UHFFFAOYSA-N 438.418 4.242 0 1 IIAF COCOc1cccc([C@@]2(c3cccnc3)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1 962638018 ONMWSOVXZGVNGU-WXTAPIANSA-N 434.536 4.250 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@@H]2CC[C@@H]3C[C@@H]4CCC5(CCCC5)[C@@H]4N[C@@H]3[C@@H]2[C@]2(O)C[N@@]12 2356632116 VYRBETHWZGNGRN-OYIDTYDASA-N 434.624 4.332 0 1 IIAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4ccc5c(c4)OCO5)OC[C@H]23)ccc1OC(=O)C=C(C)C 2356661322 XJVXQEIBATWABO-AMIJONBRSA-N 438.476 4.371 0 1 IIAF C[C@H](CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)CCC[C@@]12C)CC(=O)O 2356696788 ROSBCOKTYCORSH-YXDQQGJSSA-N 440.577 4.259 0 1 IIAF CN(CCCN(C)c1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O 13560146 ZKXYOSOZCXVQNK-UHFFFAOYSA-N 440.415 4.461 0 1 IIAF COc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1 26578579 UMYXMQATBDTKTB-UHFFFAOYSA-N 429.317 4.283 0 1 IIAF Cc1oc(C2CCCCC2)nc1[C@H](O)COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 26579540 APWPVUKRIZNNBC-MSOLQXFVSA-N 430.526 4.037 0 1 IIAF O=c1ccn(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 36185091 KDNHEIVAZNJXFN-UHFFFAOYSA-N 426.516 4.326 0 1 IIAF CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1 38156020 AJDYOKZVQRRFOY-UHFFFAOYSA-N 447.784 4.477 0 1 IIAF COc1cc(C)c(Cc2nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)n[nH]2)cc1C(C)C 68245241 BNAJMEMZVOEJFD-UHFFFAOYSA-N 432.528 4.401 0 1 IIAF O=C1N(Cc2ccc(C(F)(F)F)cc2)c2ccccc2[C@@]1(O)c1ccc2c(c1)OCO2 71341390 XOXGNUVRQAZNPQ-QFIPXVFZSA-N 427.378 4.217 0 1 IIAF Cc1ccccc1CNc1ncnc2c1nc(-c1ccoc1)n2CCCN1CCCC1=O 82180251 BANUGGMGVQKSCZ-UHFFFAOYSA-N 430.512 4.019 0 1 IIAF O=C1CCCN1CCCn1c(-c2cccc(O)c2)nc2c(NC3CCCCCC3)ncnc21 82189589 QJTBVMOYCXEMKZ-UHFFFAOYSA-N 448.571 4.346 0 1 IIAF COc1cc(N2CCC(O)CC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84635804 JVFVQCPTZHKGQC-UHFFFAOYSA-N 440.569 4.064 0 1 IIAF Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)C2CCCCC2)cc1 95580263 ZRYXUSNOHRQNIO-UHFFFAOYSA-N 426.524 4.261 0 1 IIAF COc1ccccc1N1CCN(CCCCOc2ccc3c(C)cc(=O)oc3c2C)CC1 96929472 WAOPEABKCJQXOA-UHFFFAOYSA-N 436.552 4.400 0 1 IIAF CCN(CCNC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1)c1ccccc1 102333772 NRGAULNGKCRJOO-UHFFFAOYSA-N 431.565 4.458 0 1 IIAF C[C@H](C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1cc(O)no1)C(=O)O 140968912 PQBHIPADCOQVIZ-ACJLOTCBSA-N 428.872 4.153 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@@H]3c3ccc(O)cc3)sc2c1 169689225 AVSFLBHYIZTNGY-MOPGFXCFSA-N 432.457 4.059 0 1 IIAF O=C(O)Cc1cc(C2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(F)ccc2c1 169701464 UVLLQCHNYUAHEP-UHFFFAOYSA-N 427.497 4.174 0 1 IIAF Cc1ccc(CNC(=O)c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)o1 169704119 KUSZMPYJQONYEI-HXUWFJFHSA-N 437.450 4.180 0 1 IIAF Cc1nc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3CF)n2)cn1-c1ccc(Cl)cc1 221682211 KKBKZLBPYXMPHF-NHYWBVRUSA-N 448.861 4.231 0 1 IIAF C[C@H]1CC[C@H]([C@H]2CO[C@@]3(C)[C@@H]4C[C@H]5[C@@H](CC(=O)[C@H]6C[C@@H](O)CC[C@@]65C)[C@@H]4CC[C@H]23)NC1 255277246 WNHCJRVFZNWDLJ-ZUSFXWQZSA-N 429.645 4.198 0 1 IIAF COc1cc2nc(/C=C/c3ccc(Cl)cc3)n(CCCN(C)C)c(=O)c2cc1OC 299862498 NDRSPGUAACCFTI-DHZHZOJOSA-N 427.932 4.189 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@]2(CC1=O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587350123 YZPVNAXHCLUYMS-GBXCKJPGSA-N 441.455 4.187 0 1 IIAF Cc1nn(-c2ccnc(Cl)n2)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555330 ZQVSMNFAGUIOSQ-RXVVDRJESA-N 434.839 4.033 0 1 IIAF COc1ccc([C@]2(CCN(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587569970 HRLPZFGSTYGODW-BVAGGSTKSA-N 449.503 4.218 0 1 IIAF COc1ccc(-n2cc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)cc1 587579623 FBGKIDYIMBLHDH-RDGATRHJSA-N 428.444 4.464 0 1 IIAF C[C@]1([C@H]2CN(Cc3ccccc3)CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582187 KPIOEFNMYABHBY-MVERNJQCSA-N 431.488 4.014 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)c2ccccn2)(c2ccccn2)N1 587775054 YJTBWWNMFKVVMC-LRTDBIEQSA-N 426.289 4.039 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@@]2(CS(=O)(=O)O)C3(C)C)N1 587841976 SPNBUSJOROSHGW-ZPBHSWEXSA-N 446.382 4.032 0 1 IIAF COC(=O)c1nc2n(n1)[C@@H](c1ccc(Br)cc1)C1=C(O)CC(C)(C)CC1=N2 618007212 YDWCRSLPYNQRDA-HNNXBMFYSA-N 431.290 4.135 0 1 IIAF CCn1cc([C@@]2(CC(=O)C(F)F)c3ccsc3CCN2Cc2cccnc2)c(C)n1 962994285 KKNPHXGHEWGWEO-JOCHJYFZSA-N 430.524 4.194 0 1 IIAF Cc1ccc(C)c([C@@]2(c3ccccc3C(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963014812 AOEVXYPQYYNRTM-MYUZEXMDSA-N 426.516 4.347 0 1 IIAF COc1ccc2c(c1OC)[C@@H]([C@H]1CCCCO1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773396 CBSCERRYEZYPEY-NFBKMPQASA-N 448.519 4.063 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(CC1OCCO1)C(C)C 963856253 VMDZBKINCWDOBW-HOYKHHGWSA-N 433.545 4.246 0 1 IIAF Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1 1772578372 JXXDYAJTAZFQPO-VGOFMYFVSA-N 444.510 4.022 0 1 IIAF CS(=O)(=O)NC(=O)c1ccc2c(-c3ccc(C(F)(F)F)c(Cl)c3)nccc2c1 1857551493 CONXPSOEIRZIBT-UHFFFAOYSA-N 428.819 4.263 0 1 IIAF C[C@]1(O)CCN(Cc2ccncc2Cl)[C@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 2356288776 KTKRQMWGXVYSRY-URVUXULASA-N 434.005 4.170 0 1 IIAF O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 12870502 IBZZLBNRJHFDHX-IBGZPJMESA-N 441.944 4.033 0 3 IIAF CCCCNC(=O)c1cnc(Cc2c[nH]c3ccccc23)c(I)c1 61925717 VZZFDEKLQNQZFB-UHFFFAOYSA-N 433.293 4.288 0 3 IIAF O=C(Nc1ccccc1Cl)c1cc([C@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 61930602 ZHPJNLSQRODBDT-LJQANCHMSA-N 445.928 4.496 0 3 IIAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4206232 TVYUNDBXUDSSSR-UOXRKKOCSA-N 438.330 4.291 0 1 IIAF O=C1Nc2cccnc2N(C(=O)CSC[C@H]2CCCN3CCCC[C@@H]23)c2ccccc21 26821910 RHVNICICUIGDJK-XLIONFOSSA-N 436.581 4.310 0 1 IIAF CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(c3ncccc3C(F)(F)F)CC2)cc1 29046063 ANTFYLRHYKKIKQ-UHFFFAOYSA-N 441.519 4.299 0 1 IIAF CCc1nc(Cl)c(C2C(C(=O)OCC(C)C)=C(C)NC(C)=C2C(=O)OCC(C)C)[nH]1 38269202 LJILYATXUDXMDR-UHFFFAOYSA-N 437.968 4.259 0 1 IIAF COc1cccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(Cc2ccccc2)CC3)c1 40410636 ZYVDXERBKRTATC-UHFFFAOYSA-N 446.572 4.488 0 1 IIAF CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O 40901515 LCAAUXMMXJQKOH-VWLOTQADSA-N 433.552 4.093 0 1 IIAF CC(C)CN(C)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(F)cc1 82139289 SZHFLSOLDRTLMT-UHFFFAOYSA-N 436.487 4.352 0 1 IIAF O[C@H](COc1ccc(Cl)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 95592519 YJBMHZPKGPGZOZ-KRWDZBQOSA-N 429.775 4.204 0 1 IIAF COc1cc(-n2ccc(CNc3ccc(Cl)cc3)cc2=O)ccc1OCC(C)(C)O 138518358 OWVJFLOWTRTEOY-UHFFFAOYSA-N 428.916 4.261 0 1 IIAF Cn1nc(Cc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21 140185928 CQBHMTQRSIUFOA-UHFFFAOYSA-N 441.417 4.199 0 1 IIAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccncc2)CCCN(C)C1 141150273 AOJMPJCAMYPJRB-FQEVSTJZSA-N 439.503 4.182 0 1 IIAF CN1[C@H]2CC[C@H]1[C@H](C(=O)Oc1ccccc1)[C@H](c1ccc(I)cc1)C2 253794955 YGQAUDOSACJSSX-FRYIKTPZSA-N 447.316 4.463 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc4cn[nH]c4cc3[nH]1)C(=O)OC2 586915023 FQECFBRWWSZHLG-UUILKARUSA-N 432.480 4.254 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nc3C)[nH]c2c1 587075096 AXWCOKXWDZIQBC-UHFFFAOYSA-N 443.960 4.408 0 1 IIAF CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)C2CC2)c2nc3cccc4c3c(c21)-c1ccccc1C4=O 587107187 QJWCBUIRIVUHPQ-SBUREZEXSA-N 439.467 4.128 0 1 IIAF CCOC(=O)/C=C/c1cc([C@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C 587431712 QMZHXUYSTVANBE-ASRDETARSA-N 443.499 4.301 0 1 IIAF CCCc1c(O)ccc2c1O[C@](/C=C\N(C)C)(c1cccc(Br)n1)CC2=O 587461112 WYMFIGVBRRFNMO-GMGKOPGTSA-N 431.330 4.438 0 1 IIAF CCCc1c(O)ccc2c1O[C@H]([C@H](CNC(=O)OC(C)(C)C)C[C@H]1CCOC1)CC2=O 587469047 GWQGZQWSEIXMDG-XFQAVAEZSA-N 433.545 4.246 0 1 IIAF COc1cc(C)ccc1OCc1nc2c(Br)cnc(Br)c2[nH]1 587563760 IQPVYSPPIXZPJO-UHFFFAOYSA-N 427.096 4.379 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(CCOCc1ccccc1)CC2 587580284 BVZUSXUCWMRNSX-DEOSSOPVSA-N 445.515 4.405 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2c1 587779586 UMZOKFDFVUETMJ-YBTHPKLGSA-N 431.305 4.452 0 1 IIAF COC(=O)c1ccc(COc2ccccc2-c2ccn([C@H]3CCCC[C@@H]3O)c(=O)c2)cc1 653708647 DDNCDCXZFWUREH-GOTSBHOMSA-N 433.504 4.357 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2C2(C[C@@H]3CC[C@@H](C2)N3Cc2ccccc2)N1 962958841 CXNOJOGQZKGNQM-DOXZYTNZSA-N 432.898 4.239 0 1 IIAF CC(C)(C)OC(=O)NC1(C[C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CCCC1 963225179 CUCGZFCGUFKQGE-PMACEKPBSA-N 425.529 4.102 0 1 IIAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc3c(c2)CCO3)CC1 1911586004 JCQYHOORULUEQI-UHFFFAOYSA-N 433.474 4.131 0 1 IIAF CCCCCC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@H]1c1cccs1 2356288306 ALGLOXFMXAVQTC-GIWBLDEGSA-N 432.561 4.291 0 1 IIAF O=C(O)C[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1Cc1nc2cnccc2[nH]1 2356539491 QCNPHVQTVFHFCS-CVEARBPZSA-N 432.446 4.132 0 1 IIAF COc1cc(NC(=O)Nc2nc([C@@H](N)CCc3ccccc3)cs2)cc(OC)c1OC 61908478 LJDZUKTWYAMHLJ-INIZCTEOSA-N 442.541 4.446 0 3 IIAF CC(=O)N1CCN([C@@H](C(=O)Nc2c(C)cccc2C)c2ccccc2OC(F)(F)F)CC1 199245620 LXOXJZMDBKOMHQ-OAQYLSRUSA-N 449.473 4.046 0 3 IIAF CC(C)=CC[C@H](Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)CC2=O)[C@@H](C)CO 14711665 ZKKGYEOMZNZTOJ-AQKDONEWSA-N 442.508 4.359 0 1 IIAF biogenic,in-vitro COc1cc(CN2N=C(c3ccc(OC)c(OC)c3)[C@@H]3CCCC[C@@H]3C2=O)cc(OC)c1 26566817 WDMINEFVSXLMJR-RTWAWAEBSA-N 438.524 4.274 0 1 IIAF COc1ccc(-c2nc3c(c(=O)[nH]2)[C@@H]2CCN(C(=O)OCc4ccccc4)C[C@H]2S3)cc1 28524620 ZGDNQJMTZNTERR-RTBURBONSA-N 449.532 4.046 0 1 IIAF COc1ccc(C2=C(c3ccco3)/C(=C/c3ccc(/C=C/C(=O)O)o3)NC2=O)cc1OC 45352748 ABWINQMZVXTXKC-ISIJFTFWSA-N 433.416 4.069 0 1 IIAF CCOC(=O)C1=C(C)NC(=N)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 64540125 PPGCIVJHFSLEQF-NRFANRHFSA-N 435.915 4.198 0 1 IIAF O=S(=O)(c1ccccc1)N1CCC(Nc2nccc(-c3ccc(Cl)cc3)n2)CC1 71318306 XYPBHVXVVXGFBY-UHFFFAOYSA-N 428.945 4.062 0 1 IIAF NC(=O)c1ccccc1Nc1cc(Oc2ccc(-n3cncn3)cc2)ncc1C(F)(F)F 73163959 PQVPHORDWRBWLS-UHFFFAOYSA-N 440.385 4.316 0 1 IIAF O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4ccc(OC(F)(F)F)cc4)n3)ccc21 73166705 BQGXQGIRXJYUNK-UHFFFAOYSA-N 447.369 4.056 0 1 IIAF CCOC(=O)[C@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 73389753 JKQMKEDGPRUGJG-VIFPVBQESA-N 441.575 4.384 0 1 IIAF CCCCNc1ncc(C(=O)N(CCOCC)CCOCC)c(-c2cccc(C)c2)n1 82145689 WZWZOCBFBBUBCC-UHFFFAOYSA-N 428.577 4.179 0 1 IIAF COc1cc(CNc2nc3nc(C)c(Cc4ccccc4)c(O)n3n2)ccc1OC(C)C 100695441 XBINSSPBXOFEGS-UHFFFAOYSA-N 433.512 4.137 0 1 IIAF Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1 114611428 JZITTWLVHKXCFK-UHFFFAOYSA-N 429.973 4.197 0 1 IIAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(C)c4)ncnc3cc2OC)CC1 141755447 LSMZKYAJHSXWSE-UHFFFAOYSA-N 436.487 4.385 0 1 IIAF COc1ccc2c(OCc3nnc4ccc(-c5ccc6c(c5)CC(=O)N6)cn34)ccnc2c1 166084092 LWQRYQZDFIIVNO-UHFFFAOYSA-N 437.459 4.027 0 1 IIAF C[C@H](Oc1cc(F)c(C(=O)NS(C)(=O)=O)cc1Cl)C12CC3CC(CC(C3)C1)C2 225226689 BHYAGNSZYJRSTF-ABROSTTOSA-N 429.941 4.152 0 1 IIAF Brc1n[nH]c2ccc(-c3nc4cccc(I)c4[nH]3)cc12 587007208 OBNQPXWNYFIGQO-UHFFFAOYSA-N 439.054 4.473 0 1 IIAF N[C@@H](Cc1nc2c(F)cnc(Br)c2[nH]1)c1ccc(Br)cc1F 587143933 FUSZWCXWFORYBN-JTQLQIEISA-N 432.066 4.004 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](c2ccc(Cl)c(Cl)c2)(C(O)O)[C@H]1c1ccc(F)cc1 587326352 LEBHYRGKDCJREU-SIKLNZKXSA-N 449.261 4.403 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(OC(F)(F)F)cc12 587557727 SOWQBHQNPPJDRT-UTKZUKDTSA-N 443.333 4.100 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)C21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594533 MSCQFDYNXDIOEG-JPYDSJLBSA-N 437.492 4.370 0 1 IIAF COc1ccc([C@@]2(C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl 587693389 JWXWSLAUZBTFTO-NIVTXAMTSA-N 428.685 4.113 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(OC(F)(F)F)cccc12 587724077 ZEXGTDBMFZCWKF-RBHXEPJQSA-N 445.210 4.217 0 1 IIAF COc1ccc(CNC(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587757945 VQKZFPUOIGCAJP-ASSNKEHSSA-N 435.337 4.053 0 1 IIAF CCOC(=O)C1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2O1 587841747 NVKAOEMUFCMQNE-QKVFXAPYSA-N 432.289 4.205 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C2/SCC(=O)N2C)(c2ccco2)N1 587854518 CJYVUNVLRSNJDC-DLYZUDCLSA-N 437.334 4.006 0 1 IIAF COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 653688550 PPDZYCMHFRFCGS-VWNXMTODSA-N 435.476 4.257 0 1 IIAF CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(Cl)s2)CC1 653779706 OTHKGLPCISDPKW-UHFFFAOYSA-N 443.034 4.347 0 1 IIAF CC(C)c1nn(C)c2c1[C@@](c1ccc(OCC(=O)O)cc1)(c1ccccc1Cl)NCC2 962906468 GLAZOZIECXIZJB-XMMPIXPASA-N 439.943 4.098 0 1 IIAF CCc1ccc([C@]2(c3ccc(N)cc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)o1 962982991 XXABJCCLYWZHSF-VGSWGCGISA-N 432.854 4.247 0 1 IIAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(CCc2ccccc2)nn1 1857747645 AKVCSAHXORBYHS-UHFFFAOYSA-N 433.459 4.158 0 1 IIAF O=C1c2ccnc(Nc3ccc(Cl)c(Cl)c3)c2CCCN1CCCN1CCOCC1 1857752896 BIQWQLXDDMHQPW-UHFFFAOYSA-N 449.382 4.243 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)n1 1857754430 HJTAFYHHKFUWOH-KBXCAEBGSA-N 426.908 4.470 0 1 IIAF CCOC(=O)c1c[nH]c2ccc(-c3ccc(N)cc3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 1911584564 FDTVBJVNYCFVDU-IRJFHVNHSA-N 447.583 4.010 0 1 IIAF CCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]3COC(=O)[C@@H]3[C@@H](OC(C)=O)C[C@H]12 2356788887 CPWWDPPCMWGHIK-YLUUFKTMSA-N 434.573 4.293 0 1 IIAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccsc1 770225 YMJNNTZLKNFHFD-GMAHTHKFSA-N 435.549 4.231 0 1 IIAF CCN(CC)[C@@H](CNC(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc12 1533206 IKQSFTKYZOOYEX-QHCPKHFHSA-N 439.581 4.024 0 1 IIAF CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)CCc2ccccc21 1534223 FPYPWEQDASHKPV-SFHVURJKSA-N 443.931 4.151 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4206228 TVYUNDBXUDSSSR-OPURJYLOSA-N 438.330 4.291 0 1 IIAF CC(C)c1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13833970 ZYZCALPXKGUGJI-DDVDASKDSA-N 438.499 4.402 0 1 IIAF in-vitro COc1cc(CN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@@H]3C2=O)cc(OC)c1 26566821 WDMINEFVSXLMJR-SFTDATJTSA-N 438.524 4.274 0 1 IIAF COc1ccc2c3c1O[C@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314 27720957 GVQYWTYGEXPKAL-XSTRVSSKSA-N 431.576 4.284 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(CCCN1CCN(c3ccccc3OC)CC1)OCC2 27890106 RNDUJEIRLOKMCM-SANMLTNESA-N 440.584 4.103 0 1 IIAF COc1ccc(F)cc1C(C)(C)C[C@](O)(Cn1ccc(=O)c2ncccc21)C(F)(F)F 34802039 AKVKAFLTKMIROA-NRFANRHFSA-N 438.421 4.206 0 1 IIAF O=C(NCc1ccccc1)c1cnc(NCCCn2ccnc2)nc1NCC1CCCCC1 45317453 UBDZJCJTZVCTDX-UHFFFAOYSA-N 447.587 4.098 0 1 IIAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4cnco4)cc3)C2)ccn1 169709421 SVQPOPGGYGCDLL-UWJYYQICSA-N 436.512 4.006 0 1 IIAF O=C(N[C@H]1CN(Cc2ccccc2)CC(F)(F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205010699 GFUGUYICEQXOQK-HXUWFJFHSA-N 447.489 4.265 0 1 IIAF CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccccc1O 253692932 WSUCZJGZHUFDQE-MHLNXUHPSA-N 438.612 4.471 0 1 IIAF CC[C@@H]1c2ccc(OC)c3c2[C@@]24CCN(C)[C@H]1[C@]21C=C[C@@](OC)([C@H](C(C)(C)O)C1)[C@]4(C)O3 504507108 CQJSMSATJDJBEL-REFIHLLBSA-N 439.596 4.028 0 1 IIAF biogenic O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc(C(F)(F)F)ncc2[nH]1 586945912 MTOZPWVWMBOCGD-UHFFFAOYSA-N 444.485 4.245 0 1 IIAF COc1cc(OC)c2[nH]c(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)nc2c1 586955625 UAVIZWGBCIWLRO-UHFFFAOYSA-N 443.569 4.272 0 1 IIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cccc(OCc4ccccc4)c3[nH]2)s1 587024054 MCACIRDCPDFWFM-UHFFFAOYSA-N 437.525 4.931 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccc(Cl)nc2[nH]1 587107839 MMRQMOSQJLFQOV-LBPRGKRZSA-N 430.839 4.156 0 1 IIAF CCOC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1 587168431 VVRXCUSXWDCQKZ-UHFFFAOYSA-N 445.497 4.408 0 1 IIAF Cc1c(Br)ccc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c12 587203002 MHYIVVFLMKGMGS-OAHLLOKOSA-N 432.274 4.076 0 1 IIAF CCCOc1cc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2cc1Br 587224352 IEDYOBNWWYRPQE-ZDUSSCGKSA-N 432.318 4.198 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cc3c(cc(C(=O)OC)n3C)nc1Cl)CC2=O 587459595 DTEAVDYRBDSCIS-IBGZPJMESA-N 428.872 4.378 0 1 IIAF COc1ccc([C@]2(Cc3ccncn3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587780015 XKVHBOBRCDVHRE-FPTDNZKUSA-N 442.332 4.407 0 1 IIAF CCOC(=O)[C@@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802530 MNDGGWOEXZPWFJ-XUSGNXJCSA-N 431.305 4.410 0 1 IIAF COc1ccc([C@@]2(CCCC(=O)O)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c(OC)c1 962573486 SBVPBIDPCNYFCU-LMKMVOKYSA-N 443.540 4.096 0 1 IIAF COc1cccc([C@@]2(c3ccccc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n1 962661895 IHPRLTRZWLVMGB-KAYWLYCHSA-N 439.515 4.029 0 1 IIAF Cc1nc(C)c(CC(=O)Nc2cccc(CN3CCC(C(=O)NC(C)(C)C)CC3)c2)s1 1772593832 KRPYCYDBNKINPO-UHFFFAOYSA-N 442.629 4.068 0 1 IIAF Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccccc4N4CCN(C)CC4)cc3)c12 1772638681 YXTRBKGEWJUVNV-UHFFFAOYSA-N 441.539 4.329 0 1 IIAF C[C@@H]1C[C@H](n2c(Cc3cn(C)nn3)nc3cnc4ccc(C(F)(F)F)cc4c32)CCO1 1857566352 AJDNMIPYMHZCKI-IUODEOHRSA-N 430.434 4.063 0 1 IIAF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(CO)[C@@]3(O)CC[C@]12C 2356434195 IHAYVMNCCIGXGO-QXMQSTSOSA-N 434.661 4.447 0 1 IIAF CCCCC[C@H](C[C@H](OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O 2356571432 RAUINVXOYGRIQZ-QPPBQGQZSA-N 449.588 4.147 0 1 IIAF C[C@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C)N(C)C 2356594215 MQGVVZAELVVNOC-BYRHKHKJSA-N 446.720 4.249 0 1 IIAF O=c1c2cc(I)ccc2nc(-c2cccs2)n1-c1ccc(O)cc1 1663516 UTDKIHJQVHYEBZ-UHFFFAOYSA-N 446.269 4.424 0 1 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1C(=O)OC 13832846 MFOHNTBVNXUHOA-UHFFFAOYSA-N 428.496 4.132 0 1 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1NC(N)=S 13832869 CQTWJSKVMITABV-UHFFFAOYSA-N 444.568 4.001 0 1 IIAF CCCC[C@@H](Oc1ccccc1)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 26985518 MOCXCBDWCDVKND-DDVRQIDSSA-N 446.584 4.100 0 1 IIAF O=C(C[C@H]1c2ccccc2N=C(N2CCOCC2)N1c1ccccc1)NCc1ccccc1 27087742 AOVVNXHGLKHYAS-VWLOTQADSA-N 440.547 4.274 0 1 IIAF COc1ccc(OC)c(-c2cc(-c3ccc(O)cc3)nc(NCCCn3ccnc3)n2)c1 28565115 XWNPZAWPFADIQP-UHFFFAOYSA-N 431.496 4.232 0 1 IIAF O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cc(F)ccc1F 63539965 HJYHJYGXRBYDIG-UHFFFAOYSA-N 430.418 4.400 0 1 IIAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C(N)(CC)CC)nn1 70463227 FOOAQIMYNYAEJU-CQSZACIVSA-N 430.446 4.188 0 1 IIAF CS(=O)(=O)c1cccc(-c2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)c1 82082457 PTPSUOWXNORTHO-UHFFFAOYSA-N 433.411 4.365 0 1 IIAF O=C(Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1)c1ccncc1 101661889 OTKBOMOGNAEETG-UHFFFAOYSA-N 433.489 4.005 0 1 IIAF O=C(Nc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1)N1Cc2ccccc2C1 167766557 YVKKLIHGHNPGFX-UHFFFAOYSA-N 432.568 4.325 0 1 IIAF C[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CCN1 169706629 CUXUPHRVKKHTFX-MRXNPFEDSA-N 428.544 4.031 0 1 IIAF CCN1C(NCc2cccc(Cl)c2)=N[C@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@H]1C 195500876 BMYMKIJAZVZDER-YHYVQYDKSA-N 427.976 4.300 0 1 IIAF CCCCc1nnc([C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C 202521299 POIGRRKQECEWDO-IBGZPJMESA-N 432.977 4.073 0 1 IIAF Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCCc4cccnc4)c3)ccc12 205456885 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432.524 4.298 0 1 IIAF COc1ccc([C@@H]2/C=C/CN(Cc3ccncc3)CC(=O)N2Cc2ccc(F)cc2)cc1 36388501 QOOLCJGHOYZJRW-ZNOKPGKASA-N 431.511 4.371 0 1 IIAF COC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccc(Cl)cc2C)O3)C1 49089071 AEZTVIRXMXYESO-NRFANRHFSA-N 439.943 4.381 0 1 IIAF Cc1ccc(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c(N2CCCC2)c1 49089625 DYXJOAWSFXOAAY-SANMLTNESA-N 444.579 4.108 0 1 IIAF CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(CCCN)c2)cc1 49089732 DOYCYSNAGWSWQR-UHFFFAOYSA-N 432.590 4.081 0 1 IIAF Nc1[nH]nc2nc(N3CCCCC3)c3c(c12)CCN(Cc1cccc(C(F)(F)F)c1)C3 49113490 MCTOAQPVGVJEQA-UHFFFAOYSA-N 430.478 4.108 0 1 IIAF CCc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2n1Cc1ccccc1C2 66103948 MULVUKOLCFJQSE-UHFFFAOYSA-N 427.545 4.272 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1ccccc1)C2 102082436 DDQNBVZKZXCOQE-SPYBWZPUSA-N 448.470 4.058 0 1 IIAF c1cc2c3cnc(Nc4ccc(N5CCCNCC5)cn4)nc3n(C3CCCC3)c2cn1 117690028 JUQKGEXKBSXXHM-UHFFFAOYSA-N 428.544 4.033 0 1 IIAF 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IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(Br)cncc2[nH]1 587181499 SLOMNFIUBDSQOB-SSDOTTSWSA-N 446.090 4.160 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C(c4ccc(O)cc4)=COc4cc(O)cc(OC)c41)[C@@H](C2)C3=O 587452959 MSHJKKKKGAXDAN-QYBDOPJKSA-N 444.439 4.191 0 1 IIAF CC(C)(C)OC(=O)N1CCO[C@@H]([C@]2(C3CC3)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587512853 GABPQVXMRPNXQZ-PXDATVDWSA-N 427.541 4.315 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587793990 FXTOSHWMTBVMLW-JLCFBVMHSA-N 448.332 4.197 0 1 IIAF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC(C)=O 587810088 WGLORSSANZFYLH-GIGQVBGESA-N 438.293 4.154 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc3c(s2)SCC(=O)N3)N1 587855989 HQBOPVBORCBIII-RBHXEPJQSA-N 427.364 4.492 0 1 IIAF O=C(c1cc(Br)c(Br)[nH]1)n1nc2cc1Oc1ccc(F)cc1-2 587871867 FOULQCPLKGAYGS-UHFFFAOYSA-N 427.027 4.337 0 1 IIAF CC[C@]1(c2ccc(C3OCCO3)s2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962675796 WYCFRIFZPKUTSI-DNQXCXABSA-N 438.549 4.094 0 1 IIAF CCCCCS(=O)(=O)c1ccc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962728507 FBYTUDTZVCRURH-VQTJNVASSA-N 439.499 4.386 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cccc(Br)n2)N1 962923782 GETALAMYDDKBEX-ICSRJNTNSA-N 441.281 4.030 0 1 IIAF O=C(O)/C=C\C(=O)Nc1cccc(-c2n[nH]c3ccc(NC(=O)c4ccccc4)cc23)c1 1772585570 XQTNOHIWMHEQIC-QXMHVHEDSA-N 426.432 4.062 0 1 IIAF Cc1nn(-c2ccccc2)c2ncnc(Nc3ccc(OCCCCO[N+](=O)[O-])cc3)c12 1772589329 HTSJXSCJTCJQMZ-UHFFFAOYSA-N 434.456 4.235 0 1 IIAF CCOC(=O)[C@H](C)n1cc(-c2cccc3c2C(=O)c2ccccc2[C@@]3(O)C(F)(F)F)cn1 1857575006 QGLASXHMGWAPAQ-XMHCIUCPSA-N 444.409 4.017 0 1 IIAF CN1CCN([C@H](CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)Cc2ccccc2)CC1 1857645177 NFENEEDDYWPLSY-DEOSSOPVSA-N 440.031 4.127 0 1 IIAF Cc1c2c(c(O)c3c1C(=O)CC(C)(C)O3)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2 14594639 BUWVABSQGVRXOI-UHFFFAOYSA-N 432.812 4.249 0 1 IIAF endogenous,in-man O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(Cl)c2)s1 36160034 NESDMEUWISZOKC-ZWKOTPCHSA-N 435.973 4.407 0 1 IIAF COc1cc(O)c([C@H](CC(=O)N2CCCC[C@H]2C)c2ccc3c(c2)OCO3)c(OC)c1 95580863 BPSFOTGQNRKNLZ-CRAIPNDOSA-N 427.497 4.061 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CCN1CCC[C@@H]21 113109522 CPYXJUNOMXMPKZ-QHCPKHFHSA-N 444.510 4.135 0 1 IIAF O=C(O)CCCOc1cc(-c2cncnc2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 142077312 QHOUXBOAHUBGDQ-NRFANRHFSA-N 430.382 4.166 0 1 IIAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@@](C)(C(F)(F)F)Oc4ccccc43)cccc21 143440385 AJZCZMNZIRAUDA-QRWLVFNGSA-N 434.418 4.312 0 1 IIAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCCC2(C1)OCCCO2 169345991 HGJNHZARLABJAX-UHFFFAOYSA-N 443.853 4.253 0 1 IIAF Cc1ccnc2c(NC(=O)[C@H]3CC[C@H](CN4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)CC3)cccc12 253652360 YZICWGPLBOREGA-IWMXAKPTSA-N 443.547 4.095 0 1 IIAF CCN(CC)[C@H]1CC[C@H](NC(=O)[C@@]2(NC(=O)OCC(C)C)CCc3ccccc3C2)CC1 253740388 UZJVGVSTWUMJNT-JQYIIUTOSA-N 443.632 4.066 0 1 IIAF COc1ccc(Oc2nc(NC[C@@H]3CCCO3)nc(N3CCC[C@H]4CCCC[C@H]43)n2)cc1 299884784 ULFNVCMNURMWEC-JRGCBEDISA-N 439.560 4.422 0 1 IIAF O=C(O)c1c[nH]c2ccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cc2c1=O 586987416 ARPRZMFHWPBYTM-UHFFFAOYSA-N 434.407 4.359 0 1 IIAF Cc1ccc(-n2nnc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2C)cc1 587580132 HJFGBNCVJVCTIF-SQJMNOBHSA-N 427.460 4.467 0 1 IIAF CCc1ccc(CC(=O)N[C@H]2CC[C@H](NC(=O)COc3ccc(Cl)cc3)CC2)cc1 621431657 SRUNICQCHGUWJR-MEMLXQNLSA-N 428.960 4.068 0 1 IIAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(N3CCCCC3)c(OC)c2)cc1OC 653812611 DUEODWCZAQQNIX-LEWJYISDSA-N 439.552 4.277 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4[C@@]4(C[C@H]3[C@@H]1CCC2=O)N[C@H](C(=O)O)Cc1cc(F)ccc14 962898989 PNSMOVTXJNCTQZ-NPPPAUKTSA-N 449.522 4.257 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H](c2cccc(F)c2)[C@@]2(C1)NCCc1nc3ccccn3c12 962990695 SORDWMGZXTWPLE-UQBPGWFLSA-N 436.531 4.239 0 1 IIAF O=C(N[C@H]1CCC[C@@H]1Nc1ccc(C(F)(F)F)cn1)c1cc(F)ccc1-c1ncccn1 1772654358 WGZOMLPWMCXKOL-ROUUACIJSA-N 445.420 4.460 0 1 IIAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 2356655121 YHZNLGZQCYHIDM-VFKYVZJHSA-N 442.596 4.360 0 1 IIAF C[C@H](CC(=O)O)[C@]1(C)CC=C2C(C(=O)O)=C(C[C@]34CC[C@H](O3)C(C)(C)C4)C[C@@H](O)[C@]21C 4097782 JVZMODMXLQSGPI-MKBZWPJDSA-N 432.557 4.324 0 1 IIAF in-vitro Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 8683219 KILRLDGJRMFIAY-RQKIBSNQSA-N 436.939 4.229 0 1 IIAF O=C(O)COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)cc2=O)c1 13727545 PKCRGGXGBNRQMW-UHFFFAOYSA-N 426.472 4.283 0 1 IIAF CN1CCC(COc2cccc3ncnc(Nc4c(Cl)ccc5c4OCO5)c23)CC1 14949448 UDVNZNDYOYKJHC-UHFFFAOYSA-N 426.904 4.476 0 1 IIAF CC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc2n1CC1CCOCC1 29048014 FMTIXQZYSBSWJA-UHFFFAOYSA-N 431.533 4.127 0 1 IIAF COc1ccc([C@@]2(Cc3cc[n+]([O-])cc3)C(=O)Nc3ccccc32)cc1OC1CCCC1 29472090 AHQFNBBFTLKREF-AREMUKBSSA-N 430.504 4.131 0 1 IIAF CC(C)O[C@@H]1C[C@H](c2ccccc2)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 40918720 FDVXLJKFKUXCSP-UYAOXDASSA-N 428.920 4.237 0 1 IIAF CCOC(=O)CCNC(=O)NC(=O)[C@@H](CC1CCCC1)c1ccc(Cl)c(Cl)c1 49070143 GGBZRGGAZMIDNJ-HNNXBMFYSA-N 429.344 4.436 0 1 IIAF COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)CC3)cc2)c1 49110766 HPSDXVNWULGZMH-UHFFFAOYSA-N 439.515 4.442 0 1 IIAF CC[C@H](C)Nc1ncc(C(=O)N2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144439 HIZGZMJCIANIHK-HNNXBMFYSA-N 428.533 4.006 0 1 IIAF O=C(NCc1ccc(F)cc1)[C@H](CCO)NCCCC(c1ccccc1)c1ccccc1 96915181 QCMRWJQKOMPJOC-SANMLTNESA-N 434.555 4.395 0 1 IIAF CCOC(=O)c1sc(-c2ccncc2)nc1N1CCC(NCc2ccc(F)cc2)CC1 103285849 OZRDVCNYSZNVON-UHFFFAOYSA-N 440.544 4.280 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1cccc(F)c1F 203895140 VTHBJJGFSUZJPH-SFHVURJKSA-N 426.419 4.290 0 1 IIAF Cc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 219495672 IKDSIXDWHJJKMA-SNVBAGLBSA-N 435.837 4.434 0 1 IIAF O=C(Nc1ccc(OCCCN2CCOCC2)cc1)c1cccc(-c2cccc(O)c2)c1 299859338 XBCKYIKWMVZZFP-UHFFFAOYSA-N 432.520 4.413 0 1 IIAF Cc1nc2[nH]c(Cc3csc(NC(=O)c4cccs4)n3)nc2cc1Br 587019522 MQTCIRXCRRJTSJ-UHFFFAOYSA-N 434.344 4.390 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3ccc([C@@H](N)N=O)cc3[nH]2)[C@H]1c1ccccc1Cl 587063650 YBPIKTDYWQWCKS-RVHYNSKXSA-N 441.919 4.034 0 1 IIAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(I)cc4[nH]3)cc2N1 587123243 HGPADSYZXGVMEP-KRTXAFLBSA-N 447.202 4.339 0 1 IIAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(F)cnc2[nH]1)OCc1ccccc1 587204685 RCHXNFBAAQLHGE-FQEVSTJZSA-N 448.454 4.198 0 1 IIAF O=C(Nc1ccccc1)c1ccc(-c2nc3ncc(I)cc3[nH]2)cc1 587243119 ARZDCPJHQMXSKW-UHFFFAOYSA-N 440.244 4.482 0 1 IIAF CCOC(=O)[C@H](c1cccnc1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332782 BCOYBFNDMRHMSK-SLSDLSHTSA-N 435.451 4.391 0 1 IIAF Cn1ccnc1[C@]1(c2ccc(N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342410 NEXJXJLNVWKAKY-WIOPSUGQSA-N 429.451 4.150 0 1 IIAF COc1ccc(OC)c([S@](=O)c2ccccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587411298 ZELUKERJLUBIPY-ROTAYESASA-N 437.517 4.468 0 1 IIAF Cc1c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)nnn1Cc1ccccc1 587757680 HLYUMMMVXJUNSH-ASSNKEHSSA-N 429.337 4.334 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(C)(C)Cc3nc(O)c(C(=O)O)cc32)N1 587776498 DIJLJLUUOJZVGQ-LADRHHBVSA-N 449.320 4.137 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2sc(N3CCOCC3)nc2Cl)N1 587852163 KOAHSHUHZQFVNK-LKFCYVNXSA-N 446.773 4.158 0 1 IIAF Fc1ccc(Nc2ncnc3cc(OC[C@H]4CCCO4)c4c(c23)OCCO4)cc1Cl 653871503 DYSPBKSWPGPRBB-CYBMUJFWSA-N 431.851 4.495 0 1 IIAF COc1cc2c(cc1OC)[C@H](c1nc3c(Br)cccc3n1C)N(C)[C@@H](C)C2 962573553 SMXLVYJSVDWNLM-FKIZINRSSA-N 430.346 4.319 0 1 IIAF COc1ccc2c(c1)[C@]1(CCC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962924868 HXGPZQWMZFRNMR-AHWVRZQESA-N 431.488 4.372 0 1 IIAF COc1cccc([C@]2(c3ccccc3CN3CC=CC3)NCCc3nc4ccccn4c32)c1 962981037 CVURXMNYELYPBN-MUUNZHRXSA-N 436.559 4.152 0 1 IIAF CCOC(=O)CC[C@]1(c2cc(C)cc(Br)c2)NCCc2c(C(=O)O)cccc21 963130119 IHUAOEHDGJYHCY-JOCHJYFZSA-N 446.341 4.188 0 1 IIAF Cc1cccc2c1[C@H](c1cnn(-c3ccccc3)n1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903654 CWDZKFCERFJXNI-XXBNENTESA-N 448.523 4.302 0 1 IIAF C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)NC1=N 1772629146 NHAKNDZGVHHIEX-DLBZAZTESA-N 433.356 4.219 0 1 IIAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)N4CCCC4(C)C)CC3)c2)c1 1772653414 ZQAGGJMGNNCDQB-UHFFFAOYSA-N 434.584 4.255 0 1 IIAF COc1ncccc1C(=O)Nc1cnccc1N1CCC(Oc2ccc(F)cc2F)CC1 1857618963 XDVQBQPCLYPNTH-UHFFFAOYSA-N 440.450 4.064 0 1 IIAF C[C@@H](O)c1c(-c2ccc(Cl)cc2)noc1C(=O)N1CCN(Cc2ccccc2)CC1 2356339480 NIERNRKPDAMIKF-MRXNPFEDSA-N 425.916 4.006 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 2356580881 DGPZKDQQKGWWSJ-FDRKSOINSA-N 432.557 4.354 0 1 IIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@](N)(CCO)C2 2356859665 DZWATYWDUVMPGM-JBUKQTOJSA-N 442.668 4.272 0 1 IIAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4296466 ZLPGTNRTJXDVKJ-PKOBYXMFSA-N 425.287 4.377 0 1 IIAF C[C@H]1C(Cn2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2=O)[C@@H]1C 13487676 HUPDAGNLIGTVIB-HUUCEWRRSA-N 426.513 4.022 0 1 IIAF CN(C)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OC3)cc1 13687318 CYKBAWAWMFACGN-AREMUKBSSA-N 431.488 4.475 0 1 IIAF C=CC(C)(C)[C@]12C[C@@H]3c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3[C@H]1Nc1ccccc12 14855759 DNOJISVGBFLJOQ-SSYNWHBRSA-N 426.520 4.146 0 1 IIAF biogenic COc1ccccc1-c1ccc2c(c1)C(=O)c1ccccc1[C@@H]1[C@H](C(=O)O)[C@H](C(=O)O)[C@H]21 29205851 OMXFCSAUSDBHBL-GSPCLOLRSA-N 428.440 4.189 0 1 IIAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C(C)C)[C@@H](C)C(N)=O 34800021 OJGQFAGYVWAAAD-ZDUSSCGKSA-N 445.926 4.259 0 1 IIAF COc1ncc(Br)cc1CN1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1 43079040 QXGDVJULCFZZPW-UHFFFAOYSA-N 433.394 4.315 0 1 IIAF Cc1c(F)cccc1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 72177950 WGBJLWOTOSXBKH-UHFFFAOYSA-N 430.483 4.311 0 1 IIAF CCCCOCCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2OCC)n1 82073641 YTUPTTWBGOBPNT-LJQANCHMSA-N 446.569 4.173 0 1 IIAF CN(CC(=O)NCc1cccc(OC(F)(F)F)c1)C(=O)c1csc(-c2ccccc2)n1 82073666 FDQZJKIIUSQUGA-UHFFFAOYSA-N 449.454 4.097 0 1 IIAF COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)NCc4ccccc4)s3)ncn1CC2 84596433 AXNJNPPDLFAOFG-UHFFFAOYSA-N 446.532 4.177 0 1 IIAF C[C@H]([C@H](O)CC[C@@H](C)CO)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 84739544 HJMSZKKOQIZOLJ-WBHRXQROSA-N 434.661 4.303 0 1 IIAF O=C1C(=O)N(c2cc(Br)ccc2Cl)CCN1Cc1ccc(F)cc1Cl 95565456 QEOADSOJLGOBBJ-UHFFFAOYSA-N 446.103 4.270 0 1 IIAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)C[C@@H]1COCC[C@H]1N1C[C@H]2C[C@H]2C1 96170663 JUTCLGUZMWHODL-HLPPOEQASA-N 429.504 4.366 0 1 IIAF Cc1nc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)oc1C 96271192 KDSKEOAEBHCWLU-UHFFFAOYSA-N 444.557 4.183 0 1 IIAF CCCCCCOc1cc(NC(=O)c2ccc(OC)cc2)ccc1N(C)S(C)(=O)=O 96907092 JZWBXWQSZYZSHH-UHFFFAOYSA-N 434.558 4.302 0 1 IIAF CCC(=O)N(c1ccccc1)C1(C(=O)OCC[18F])CCN(CCc2ccccc2)CC1 101068545 HXUQCZUYPJRTII-KPVNRNJOSA-N 425.535 4.020 0 1 IIAF CCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1cc(Br)ccc1OC 104061075 HKQSPORSKTZWCK-IBOXJLQUSA-N 436.310 4.116 0 1 IIAF CCOc1cc(-c2cnn(CCC(=O)O)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144900459 PKONCRFDZQHZQT-OAQYLSRUSA-N 432.398 4.202 0 1 IIAF C[C@@H]1CCC[C@@H](CN(C)C(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)N1 169329602 RYAIODPETANOEO-OLZOCXBDSA-N 442.400 4.171 0 1 IIAF CCN(C)C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709660 ILXOBXXRLAESNF-FDDCHVKYSA-N 438.572 4.250 0 1 IIAF COc1cc(OC)cc(N(C[C@@H](O)C(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204149075 SBMUXRCSESCJIO-RUZDIDTESA-N 447.539 4.203 0 1 IIAF Cc1ccnc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c1 210669952 XVKOUPVVYZWZLH-UHFFFAOYSA-N 434.584 4.303 0 1 IIAF CC(=O)NCCCCN1CCCNCCCCCCC(=O)CCCCCCCCC1=O 238742885 XCHKDWQGDAZJEA-UHFFFAOYSA-N 437.669 4.365 0 1 IIAF COc1cccc(-n2cc(COc3c(/C=C\C(=O)O)ccc(OC)c3CC=C(C)C)nn2)c1 299834221 QUSCTORCEIGSMI-RAXLEYEMSA-N 449.507 4.470 0 1 IIAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN(C)c1ccccc1 299885281 VFKZKFCISUTDRJ-AOYPEHQESA-N 443.547 4.430 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3nc(Br)sc3C3CC3)nc-2[nH]1 587011940 FMSJOZPGXITKNM-UHFFFAOYSA-N 443.330 4.386 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(F)cc(Br)c4[nH]3)cc12 587037250 GRGQILNCYFECIE-MRVPVSSYSA-N 436.310 4.212 0 1 IIAF Cc1onc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)c1COc1ccccc1Cl 587063792 XLWUXJVTVVDLBV-UHFFFAOYSA-N 446.916 4.009 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(OC)cncc4[nH]3)cc2)c1C(F)(F)F 587114451 AAWIDUPCARFGAP-UHFFFAOYSA-N 431.374 4.015 0 1 IIAF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(OC(C)C)c(Br)cc3[nH]1)C2 587245909 AVHGQDGLGLHJNX-OAQYLSRUSA-N 430.346 4.464 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N3CCCCCC3)cc1)O2 587407873 CNZGGCDXBVBVLR-HSZRJFAPSA-N 428.554 4.023 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(c1cccc(NC(=O)N4CCC(OC)CC4)c1)[C@@H](C2)C3=O 587445721 XTIBADGWXNRKAO-CPJSRVTESA-N 436.508 4.001 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CCC(=O)O)(c1ccc3c(c1)C(C)(C)C(=O)N3)CC2=O 587482831 JRHGRTPGOCKHDE-VWLOTQADSA-N 437.492 4.300 0 1 IIAF COc1cc([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1OC 587528027 YLGSDODKRNSRMU-RUZDIDTESA-N 440.492 4.317 0 1 IIAF COc1ccc(Cn2cc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)nn2)cc1 587757314 HDQRTGNDIDLXDO-YEJXKQKISA-N 445.336 4.034 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N3CCC(O)CC3)s2)N1 587849645 UWUBXMZRJWRSHJ-WYRIXSBYSA-N 425.367 4.234 0 1 IIAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(C)(C)O)nc12 653721994 BSQNZDHZPYKQMW-UHFFFAOYSA-N 431.544 4.333 0 1 IIAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3nc(Cl)ccc3Br)N12 962628955 DFUBYPZLMXCKHN-XLIONFOSSA-N 446.732 4.234 0 1 IIAF CC(=O)CC[C@@H]1C(=O)CC(C)(C)C[C@@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962705386 NIULFHGQDDAQPH-DAESXHAQSA-N 443.437 4.013 0 1 IIAF Cc1c[nH]nc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963013125 JIPNMFOHZQBCOF-RXVVDRJESA-N 434.883 4.094 0 1 IIAF Fc1ccc(/C=C/c2nc3cc(Cl)ccc3c(=NCCCN3CCOCC3)[nH]2)cc1 1857586222 FWDIQJHPKWCPAX-RUDMXATFSA-N 426.923 4.149 0 1 IIAF COc1ccc(NC(=O)c2cnc(N3CCN(Cc4ccc(Cl)cc4)C3=O)o2)cc1 205219065 VLAARNDNETUOKI-UHFFFAOYSA-N 426.860 4.031 0 3 IIAF CCCCc1ccc(NC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1 13474779 KOUDKWPXLHHVKW-UHFFFAOYSA-N 449.555 4.344 0 1 IIAF Fc1ccc2c(c1)nc(N1CCN(Cc3ccc(Br)o3)CC1)c1cccn12 13801528 IIRHSIRKAUPOFI-UHFFFAOYSA-N 429.293 4.304 0 1 IIAF O=C(Cc1ccccc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27408560 FRWLIKCCPAPJPP-SANMLTNESA-N 431.967 4.310 0 1 IIAF CC(C)OC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCF 27634235 NVIWNKDTUFBAPU-BSDSXHPESA-N 445.316 4.149 0 1 IIAF CCN(CC)C(=O)c1ccc([C@]2(c3cccc(O)c3)CCCN(Cc3ncc[nH]3)C2)cc1 45387696 IYNLIZHMZFRMOU-SANMLTNESA-N 432.568 4.179 0 1 IIAF CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1 49032834 QCDCMDPVHPUROA-UHFFFAOYSA-N 438.597 4.154 0 1 IIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1Cl 49109443 NXWWCIVBMGLEIM-LSDHHAIUSA-N 436.726 4.430 0 1 IIAF CCOCCN(CCOCC)C(=O)c1cnc(NC2CCCC2)nc1-c1ccccc1F 82159838 BUAPZSAHAOACMY-UHFFFAOYSA-N 444.551 4.152 0 1 IIAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc2c(c1)CC=N2 100623475 OMRKKLVXHXLTRV-UHFFFAOYSA-N 428.879 4.228 0 1 IIAF CC(C)CN(Cc1cnc2c(c1)OCCCO2)C(=O)[C@H]1CCCN(Cc2ccccc2)C1 148828870 HUCZADFEJNTNQQ-QHCPKHFHSA-N 437.584 4.140 0 1 IIAF Cc1cc(N)nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 169704639 XQQVGPODKFLFIG-UHFFFAOYSA-N 441.417 4.033 0 1 IIAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(C(=O)OC)cc(Br)c2[nH]1 586962546 FYKKXUMVYAFHSX-LBPRGKRZSA-N 437.319 4.159 0 1 IIAF FC(F)(F)c1nc(Cl)[nH]c2nc(CCc3nnc(-c4ccc(Cl)cc4)o3)nc1-2 587076484 MFLHKBAWHBBWOY-UHFFFAOYSA-N 429.189 4.465 0 1 IIAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587231510 PBHKMSPZPVVGNI-VXGBXAGGSA-N 448.283 4.381 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C1CC1)([C@@H]1CN(C(=O)OC(C)(C)C)CCO1)CC2=O 587474877 IAWNMKHSLPLSBO-RDPSFJRHSA-N 431.529 4.095 0 1 IIAF Cc1c(I)cnn1C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587505292 LRNWLZQCLUMDHD-IBGZPJMESA-N 436.293 4.099 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](C(=O)O)Oc3ccc(Cl)cc32)N1 587697065 LHKJZBZVIODMIU-BJBLRFPOSA-N 440.696 4.255 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587742295 KIGYNKWDMMPZQA-GTJPDFRWSA-N 448.336 4.325 0 1 IIAF COC(=O)c1ccc(NC(=O)C[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587745510 WIIAXNCKPPVBIN-GTJPDFRWSA-N 449.320 4.153 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN([C@@H](C(=O)O)c3ccccc3)CC2)N1 587772287 ZQZZAFYCOYSPDY-VBKZILBWSA-N 447.348 4.239 0 1 IIAF CCOC(=O)COc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587797953 WRZKQKBJGPMFHH-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(-c2ccc(OC)c(OC)c2)[nH]n1 587872457 NJEOVMSVFNXWDR-UHFFFAOYSA-N 436.443 4.184 0 1 IIAF C[C@]1(c2cnn(-c3ccc(F)cc3)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714503 OYICNJJJCUPHOZ-AZUAARDMSA-N 437.368 4.032 0 1 IIAF Cc1ccc(-c2nc3ccccn3c2[C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c(C)c1 963494171 YAFHXPSXYWTTKK-YADARESESA-N 427.504 4.320 0 1 IIAF COc1cc(N(CC2CC2)c2cccc3ccccc23)cnc1C(=O)[C@@H]1C[C@@H]1c1nn[nH]n1 1772598047 OKWBPOUDENMFAN-UXHICEINSA-N 440.507 4.291 0 1 IIAF CN(C)C(=O)CN1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)C(C)(C)C1 1772638171 VYBYOLOBVGPCHH-UHFFFAOYSA-N 447.558 4.132 0 1 IIAF COC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cc(OC)c(OC)c(OC)c2)cc1 1857614640 YBFDRBUPPMVGDO-UHFFFAOYSA-N 436.386 4.371 0 1 IIAF Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)N[C@@H]3CCCC[C@H]3O)nc21 1857651158 CUCXAMADHBWULU-IFMALSPDSA-N 446.576 4.321 0 1 IIAF COc1cc(O)c([C@H](CCN2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661481 ZLDAQCXGVCKEJL-LJQANCHMSA-N 445.556 4.443 0 3 IIAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)NCc2ccccc2)no1 61930103 SUPWJGBJGPLYTL-IBGZPJMESA-N 449.555 4.003 0 3 IIAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4036635 VFKZKFCISUTDRJ-AHWVRZQESA-N 443.547 4.430 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)[C@H](C)CC)c1 4076080 WIFBWVNXJGPXEJ-ZARRYTOOSA-N 444.959 4.354 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1CC[C@@H]2C[C@H]3OC(=O)C(C)=C3[C@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]1C 13486233 GNUFDZISEWLEOG-HVUNYQHASA-N 430.541 4.440 0 1 IIAF in-man C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCCc1cccnc1 13672661 JWDOKNDGPMTOKG-WYJVOUSZSA-N 442.563 4.053 0 1 IIAF COc1ccc(C2=NN(CCCCCCCC(=O)O)C(=O)[C@@H]3CCCC[C@@H]23)cc1OC 26566971 KPYILSHDSUADBY-RTBURBONSA-N 430.545 4.482 0 1 IIAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccccc1 28358085 IUKGSTWXUDSCOV-TYBLODHISA-N 446.572 4.411 0 1 IIAF O=C(Cc1ccccc1)C1(c2ccccc2)CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1 49071702 ULQYUDFERVDZPP-KAYWLYCHSA-N 425.572 4.360 0 1 IIAF O=S(=O)(NC[C@H](c1ccccc1)N1CCCCCC1)c1ccc(Br)s1 64274887 JNXSTHFEQMMEPV-MRXNPFEDSA-N 443.432 4.406 0 1 IIAF COc1cc(F)ccc1[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1 64303477 WIXOLNPEGQOILP-HXUWFJFHSA-N 440.968 4.383 0 1 IIAF COc1ccccc1NC(=S)n1cc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)n1 72127006 SIZVSOXOWUQCKA-UHFFFAOYSA-N 441.520 4.217 0 1 IIAF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccccc3)n2)C1 82133104 BMRWDNGGVKXSGK-ROUUACIJSA-N 444.535 4.285 0 1 IIAF CCCN(CCN1CCN(Cc2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2c(O)cccc2C1 95580058 NKHABRQZQARSOA-RUZDIDTESA-N 446.639 4.261 0 1 IIAF COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCCN2CCCCC2)cc1 96935163 CTEHHBOBZOCAIT-BDYUSTAISA-N 447.579 4.430 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4c5c(c6ccccc64)CCC5)ccc31)[C@@H]1CC[C@@H](C2)N1 100633009 DQXHAHAYSRQIFH-YWZLYKJASA-N 431.561 4.208 0 1 IIAF COc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2C(=O)OCCc2ccc(NC(C)=O)cc2)N3C)cc1 101221886 CVBMTMJHNDIDRP-DFXJHMEVSA-N 436.552 4.006 0 1 IIAF CCOc1cc(F)cc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 167733116 MOOUQMGGVXIPQA-JKSUJKDBSA-N 431.357 4.097 0 1 IIAF Nc1nccnc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1 169705884 ANASEKUNMNMRQZ-UHFFFAOYSA-N 433.519 4.465 0 1 IIAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CC[C@@H](C3)N4CC(=O)N(C)C)cc12 226072738 DSZDESDXZIEHQT-MSOLQXFVSA-N 434.515 4.086 0 1 IIAF Cc1ccc(-c2ncccc2C)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ccc(F)cn2)C3)n1 473180309 LGDXMPZOSAKKHW-LMNJBCLMSA-N 432.499 4.367 0 1 IIAF COc1cc2c3c(c1)OC1(CCN(Cc4ccccc4Br)CC1)[C@@H](C2)C3=O 587413688 PAEJQZHZQSIAQG-KRWDZBQOSA-N 428.326 4.240 0 1 IIAF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(CO2)CC(=O)c2ccc3c(c2O1)CCCC3 587514333 NUGRGNPTAODIHX-RUZDIDTESA-N 427.541 4.459 0 1 IIAF O=C(O)c1cc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587590965 TZBOSBPRZUJCHL-PXDATVDWSA-N 427.412 4.324 0 1 IIAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CN1CCOCC1 587771849 GIVFYTCAQLWKBE-FPTDNZKUSA-N 449.364 4.053 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(C)(C)Cc3nc(O)c(C(=O)O)cc32)N1 587778932 OZCLHNURQVKGHK-CHNSCGDPSA-N 449.320 4.137 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 587864034 WHUBSQXNXLXLSW-INIZCTEOSA-N 443.425 4.266 0 1 IIAF CN1CCCCN(C(=O)Cc2c[nH]c3ccccc23)CCOc2ccc(Cl)cc2C1=O 618018186 VUSODUVWSHQIHR-UHFFFAOYSA-N 439.943 4.137 0 1 IIAF Cc1cnc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)c(C)n1 653747920 BPENJAZRRPYLII-UHFFFAOYSA-N 426.476 4.414 0 1 IIAF COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(F)cc3)oc2C)ccc1F 653825423 SXJBAMWBIIITKL-UHFFFAOYSA-N 446.406 4.160 0 1 IIAF COc1cccc2c1N(C)C=C[C@@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173550 LTDLHOOCUQDMMB-OXJNMPFZSA-N 438.833 4.173 0 1 IIAF CCn1c2c(c3cc(C(=O)O)ccc31)CCC[C@]21N[C@H](C)Cc2c(OC)ccc(OC)c21 963604751 FHROGJAMDHLUTF-PVPMGCCUSA-N 434.536 4.491 0 1 IIAF CC(C)=CCCC(C)=CCC[C@@]1(C)Cc2c(c(O)cc3c2CN(CC(=O)O)C3=O)C[C@@H]1O 2356324610 SBIDNDHCLLIYPY-OZXSUGGESA-N 441.568 4.371 0 1 IIAF CC(C)[C@@H](O)CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356524908 GAVMUEBNINHFDC-YGQPFPAESA-N 436.677 4.381 0 1 IIAF COc1cc(NC(=O)c2ccnc(N)c2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13682514 RDZJISXYOIRMMX-UHFFFAOYSA-N 430.386 4.196 0 3 IIAF Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCCCC(=O)O)nc21 3815559 GWLRNLPJEBRBCZ-UHFFFAOYSA-N 435.311 4.359 0 1 IIAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2F)[C@@H]1C(=O)N1CCOCC1 4215572 RHOPYGUBMYKXIV-RTBURBONSA-N 441.341 4.461 0 1 IIAF Brc1csc(CN2CCc3nc(Nc4ccc5c(c4)OCO5)ncc3C2)c1 15779184 CMBNMQVJWNCZDC-UHFFFAOYSA-N 445.342 4.331 0 1 IIAF O=C(c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1)N1CCC(N2CCCCC2)CC1 20515166 KHURLVCGTWWVGL-SSEXGKCCSA-N 449.016 4.472 0 1 IIAF O=C(Nc1ccccn1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27331083 OSMCTDZWSBGSAO-HSZRJFAPSA-N 433.943 4.168 0 1 IIAF CN(C(=O)c1ccc2nc(NC(=O)c3cccs3)n(CCCN)c2c1)C1CCCCC1 28822789 MREFPWMRKNGHTG-UHFFFAOYSA-N 439.585 4.104 0 1 IIAF COCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(CN(C)C)ccn23)n1 28963534 XZIFPNGYBYCPEQ-UHFFFAOYSA-N 434.519 4.107 0 1 IIAF O=C(N[C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21)C1CC1 29038602 GYVLPHYAFKCJIG-HSZRJFAPSA-N 446.620 4.175 0 1 IIAF COc1cc(Nc2c(OC)cnn([C@@H](C)c3ccccc3)c2=O)ccc1-n1cnc(C)c1 43203274 GYMUSGMPWVSZNS-KRWDZBQOSA-N 431.496 4.108 0 1 IIAF CN1CCC[C@H]1CCn1c(-c2cccnc2)nc2c(NCc3cccc(F)c3)ncnc21 82181565 RSQJQLHGUASGSL-FQEVSTJZSA-N 431.519 4.124 0 1 IIAF COc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4ccncc4)C[C@@H]23)cc1 95875749 NVEIVOREEUZLET-REUBFRLUSA-N 443.591 4.182 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN1CCC2CC1 114086378 LUXMRWHOXMOKQU-UHFFFAOYSA-N 444.510 4.135 0 1 IIAF Cc1nc(C)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(OCC3(C)CC3)n2)n1 141634330 HOLSBQIXIHIHJA-IAGOWNOFSA-N 429.528 4.011 0 1 IIAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccc(C(F)(F)F)cc2O1 143373385 HZCBWCPNDAWVDT-OAHLLOKOSA-N 435.402 4.460 0 1 IIAF CCC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709461 FHXCEJFEOBESMT-MDKPJZGXSA-N 445.510 4.361 0 1 IIAF COc1ccc(C(=O)N(C)c2nc(-c3cc(OC)c(OC)c(OC)c3)cs2)cc1OC 207482524 NMHYEJOIDFBQLT-UHFFFAOYSA-N 444.509 4.130 0 1 IIAF COC(=O)c1ccc(CCNCC(=O)N2CCc3ccccc3[C@H]2C2CCCCC2)cc1 299838616 QRMQMQFPUQAUDJ-AREMUKBSSA-N 434.580 4.312 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299883695 RUOUPOVYMKKCQO-MAODMQOUSA-N 437.943 4.230 0 1 IIAF Cc1ccc2c3c(cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)nc13)-c1ccccc1C2=O 586995615 IYGHKHGNELUADT-LJQANCHMSA-N 432.476 4.275 0 1 IIAF CCOC(=O)[C@@H]1C[C@H]2Cc3nc4c(C)ccc5c4c(c3C[C@@H]2CN1)-c1ccccc1C5=O 587096427 JRPXIEZFGVCSEA-MCFFVMPBSA-N 426.516 4.011 0 1 IIAF O=C1c2ccc(O)cc2O[C@](Cn2cccnc2=O)(c2ccccc2)[C@H]1c1ccc(F)cc1 587335890 ILUNUQNHBWGTTR-JYFHCDHNSA-N 442.446 4.043 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)([C@@H](C)N1C(=O)c3ccccc3C1=O)O2 587390054 FQGDGPZZYOFBKL-DXPJPUQTSA-N 426.472 4.123 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C/C1=C/N(C)C)CC2=O 587478838 UDTPRKNKQYHKJX-GSQIGPBRSA-N 430.545 4.135 0 1 IIAF O=C1C[C@@H](c2cccc(S(=O)(=O)N3CCCCC3)c2)Oc2c1ccc1c2CCCC1 587532907 PSFDSYDUQNUQJA-QHCPKHFHSA-N 425.550 4.447 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(O)c(Br)cc1O 587541361 UAORGQMFDYIWQW-FXAWDEMLSA-N 429.222 4.269 0 1 IIAF CCOC(=O)CCOCCCOCCc1nc2ccc(OCc3ccccc3)cc2[nH]1 587570009 TZZRZUAFCYFCCD-UHFFFAOYSA-N 426.513 4.061 0 1 IIAF COc1nccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1NC(=O)C(C)(C)C 587575504 CMGJKPLFOIHWFE-PGRDOPGGSA-N 448.475 4.483 0 1 IIAF Cc1nc2ccccc2n1CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655756 AGGSTZVORBJRMW-UHFFFAOYSA-N 430.414 4.340 0 1 IIAF Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(Cl)nc12 587702134 DCCSDKFFHJCYGT-QLJPJBMISA-N 436.712 4.182 0 1 IIAF CCOC(=O)C[C@@]1(C(F)(F)C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587712115 ZMZLOMXGDVJTNX-RMLUDKJBSA-N 448.201 4.469 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(NC(=O)CCC(=O)O)c2)N1 587741400 HBFOCLMVIOKXPD-QKVFXAPYSA-N 449.320 4.189 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccnc(-c3cc(C=O)ccn3)c2)N1 587772870 PIIDNPNCGMNXIH-QKVFXAPYSA-N 426.289 4.481 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cc4c(cc3nc2O)OCCO4)N1 587780091 YITSZVGAOGVUFP-WVDJIFEKSA-N 445.288 4.237 0 1 IIAF CCOC(=O)c1c(NC(=O)C(=O)n2nc3cc2Oc2ccc(F)cc2-3)sc(C)c1C 587875757 IJHVDBHCTIUGBE-UHFFFAOYSA-N 429.429 3.929 0 1 IIAF COC(=O)COc1ccc2c(c1)OC(C)(C)C[C@@]21c2ccc(F)cc2C[C@@H]2CCCN21 963103792 OCTMUWASRBTWOK-AVRWGWEMSA-N 425.500 4.203 0 1 IIAF COc1cc2ncnc(Nc3cccc(NS(=O)(=O)c4ccccc4)c3)c2cc1OC 1772571251 LZTCUNXGCGYYOD-UHFFFAOYSA-N 436.493 4.191 0 1 IIAF CC(C)Nc1nc2c(nc1N1CCC([C@H](F)c3ccc(F)cc3F)CC1)CCN(C=O)C2 1772621501 HEUAXVUHAAMCND-NRFANRHFSA-N 447.505 4.017 0 1 IIAF COc1cc2c(cc1OC)C(=O)[C@H](Cc1cc[n+](Cc3ccccc3)cc1C(C)=O)CC2 1857537593 GAISCLYYZFHDOC-QFIPXVFZSA-N 430.524 4.230 0 1 IIAF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@H](C)[C@]23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C 2356496142 QQTZGKRXYRFKIF-CKJBOTLFSA-N 430.541 4.175 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C=C2C(=O)OC[C@]23CC[C@H](C)[C@]2(C[C@@H](c4ccoc4)OC2=O)[C@@H]3C1 2356693244 DLLARZGQLPQITN-XYSSUWQUSA-N 440.492 4.051 0 1 IIAF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)c3ccccn3)C=C2C)cc1 2356831426 JOXXZAHZNBGIRU-WMTXJRDZSA-N 449.595 4.381 0 1 IIAF O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(C(=O)c2cscn2)CC1 12716070 XWGUKQUPZWBFRV-UHFFFAOYSA-N 430.921 4.114 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccc(OC)cc2)=N[C@H]1c1cccc(C(F)(F)F)c1 199424267 KJNDBYOPHLAAMG-FQEVSTJZSA-N 447.457 4.293 0 3 IIAF Cc1nnc2n1-c1ccc(I)cc1C(c1ccccc1Cl)=NC2 13821068 INLUTJZUAVZLPI-UHFFFAOYSA-N 434.668 4.185 0 1 IIAF O=C(NCCc1cccc(F)c1)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15969565 MCGFMPYSRINADF-ILBGXUMGSA-N 439.490 4.136 0 1 IIAF biogenic CC(C)O[C@H](Cc1ccc(OCCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O 26403194 BLJCSKWXDQZJDL-LJQANCHMSA-N 430.888 4.432 0 1 IIAF COC(=O)CN1C(=O)C2(CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c2ccccc21 28528379 YEJAUONSLWIJGR-UHFFFAOYSA-N 440.543 4.407 0 1 IIAF COc1cc(OC)cc(Oc2ncccc2-c2n[nH]c(Nc3ccc4c(c3)OCO4)n2)c1 28530123 NUYWEXUUHJLAPJ-UHFFFAOYSA-N 433.424 4.149 0 1 IIAF CC(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12 29559999 IXCDIIJZUJIVRP-QHCPKHFHSA-N 432.524 4.054 0 1 IIAF CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(F)cccc34)c2)c1 45347296 POECRYKCKXHVLF-UHFFFAOYSA-N 436.464 4.336 0 1 IIAF Fc1ccccc1CCNc1ncnc2c1nc(-c1cccnc1)n2CCN1CCCCC1 82180712 SWCIXWCCNYXTDD-UHFFFAOYSA-N 445.546 4.168 0 1 IIAF O=C(NCc1ccc(C(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1CCc1ccccn1 95553185 TTZMPKHSTNMDRT-OAQYLSRUSA-N 439.437 4.156 0 1 IIAF O=C(O)CCC(=O)OCn1ncc2cc(Nc3ncc(-c4ccc(Cl)cc4)o3)ccc21 96905695 YVFPKJCUKUGTCI-UHFFFAOYSA-N 440.843 4.454 0 1 IIAF COC(=O)Nc1nc2cc(C(=O)c3ccccc3C(=O)OCc3ccccc3)ccc2[nH]1 116257033 PLNPXRUNNRKKPG-UHFFFAOYSA-N 429.432 4.329 0 1 IIAF COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3cccc(C)n3)n1)[C@@H](C)CN2 221716615 GBIOJNIJSKWRRE-HNNXBMFYSA-N 447.543 4.041 0 1 IIAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586951159 JMFVOKWOOWASCY-UHFFFAOYSA-N 444.382 4.404 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c2c1 587109658 RDRGJXXRNFGFFY-UHFFFAOYSA-N 441.431 4.025 0 1 IIAF CC[C@@H](c1nc2cc(C(F)(F)F)ncc2[nH]1)n1cc(I)c(C)n1 587185422 LSLVCSDVADXLML-NSHDSACASA-N 435.191 4.086 0 1 IIAF CCn1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(=O)OC)n1 587627647 GUCCHNZUORKZAK-UHFFFAOYSA-N 433.308 4.445 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccncc2)N1 587707276 SQRWXHPICBXCSD-DYZYQPBXSA-N 431.227 4.283 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587798993 QTUHTHRBJAGHEP-YOKWENHESA-N 432.333 4.492 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 587864036 WHUBSQXNXLXLSW-MRXNPFEDSA-N 443.425 4.266 0 1 IIAF COc1cc2c(cc1OC)[C@H](c1ccc(OC(=O)c3ccncc3)c(OC)c1)N(C)[C@H](C)C2 962628081 GSLMAGKVQGBJLG-CPJLOUKISA-N 448.519 4.292 0 1 IIAF CCn1ccc(C(=O)Oc2ccc([C@H]3c4cc(OC)c(OC)cc4C[C@@H](C)N3C)cc2)n1 962643791 XXZWMFGATZKZBT-GYCJOSAFSA-N 435.524 4.105 0 1 IIAF Cc1nc2ccccn2c1[C@]1(CSc2ccccc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962905480 PZGFHCSOHHNNDM-SQJMNOBHSA-N 447.535 4.417 0 1 IIAF COc1cccc2c3c(cnc12)CCN[C@]3(c1ccccc1)c1ccc(OCC(=O)O)cc1 963030888 FYYBJGRTSOFBIS-HHHXNRCGSA-N 440.499 4.144 0 1 IIAF Cc1cc(C(=O)Nc2ccc(C(=O)O)c(F)c2)n(Cc2csc(N3CCCCC3)n2)c1 1857610602 KWBBARAYJLLIGX-UHFFFAOYSA-N 442.516 4.381 0 1 IIAF CCOC(=O)CN1C(=O)[C@]2(O[C@H](COc3ccccc3)CC3=C2CCC3)c2ccccc21 36381958 VSOACGVRXVQDJK-RXFWQSSRSA-N 433.504 4.140 0 3 IIAF O[C@H](CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc12 13491149 HHHBXYJMJDRSJI-HXUWFJFHSA-N 428.529 4.057 0 1 IIAF COc1ccc(C=C2OC(=O)[C@@H](Cc3cc(Cl)c4c(c3)OCO4)[C@@]2(O)C(C)C)cc1 17140304 YYPUQBCQRSMSKU-HXOBKFHXSA-N 430.884 4.221 0 1 IIAF biogenic NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3cc(Cl)ccc23)cc1 29060016 OXJNPSXOCUYXDJ-INIZCTEOSA-N 442.850 4.338 0 1 IIAF CC(=O)O[C@H]1/C(=C/C[C@@]2(C)[C@H](C)CC[C@@]3(C)C=CCC[C@@H]32)[C@@H](OC(C)=O)O[C@@H]1OC(C)=O 29402261 UGQTVBQTNDVUJR-ICWIZMMZSA-N 448.556 4.452 0 1 IIAF N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCc1ccc(I)cc1 42923301 CHNDCIZHUHJCNX-YVGKDXFMSA-N 445.385 4.191 0 1 IIAF Cc1c([C@@H]2c3ccccc3S(=O)(=O)N2CCC(C)C)c2ccccc2n1CC(=O)O 49047614 OXGFZDDVVKJKCX-QHCPKHFHSA-N 426.538 4.174 0 1 IIAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCC1CC1)CC2 143972684 FPCKPQBNZICYBW-UHFFFAOYSA-N 427.472 4.423 0 1 IIAF O=Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12 149988939 VPYCAVXBANQPPA-UHFFFAOYSA-N 447.366 4.435 0 1 IIAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCc3ccccc3Cl)ccc1-2 209710399 OGCDYKVONHOHGF-IBGZPJMESA-N 438.911 4.257 0 1 IIAF O=S(=O)(NCCc1nc2ccc(Br)cc2[nH]1)c1c(Cl)cccc1Cl 586943051 NFNPXXWJJQAYMM-UHFFFAOYSA-N 449.157 4.153 0 1 IIAF O=[S@](CCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(Br)cc1 586959194 JMEORPOVHBBGRZ-HHHXNRCGSA-N 447.333 4.391 0 1 IIAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cc(F)cnc5[nH]4)(C3)C1)C2 587087240 JSFDSCMVBYLSDW-GZSHBGDESA-N 448.329 4.499 0 1 IIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(Cl)nc3[nH]2)CC1 587090890 BAFYBUZRLJBDRA-UHFFFAOYSA-N 434.846 4.416 0 1 IIAF Cc1csc([C@@](O)(Cc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)C(F)(F)F)n1 587095269 ZUNFHXGZGDXSMP-IBGZPJMESA-N 433.459 4.152 0 1 IIAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)NC(=O)CC4)[C@H]2CCCO[C@H]2C1(C)C 587240356 TWCJBZDAAVONFW-XTIXSBCISA-N 440.544 4.003 0 1 IIAF CO[C@](C(=O)c1c(CO)oc2cc(Br)cnc12)(c1ccccc1)C(F)(F)F 587276223 KHDHGGMHOMAQEI-KRWDZBQOSA-N 444.203 4.370 0 1 IIAF Cc1ccc2c(c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(C(=O)O)=CO2 587355736 GPDCJEVFYCVQGH-DHLKQENFSA-N 432.403 4.455 0 1 IIAF CN1CCC2(CC1)C[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1ccccc1O2 587593561 KJRUGBQEZNYUJT-KCWPFWIISA-N 443.499 4.496 0 1 IIAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)nc1Br 587683123 NYEKIXVYTPWWSD-ANRSDYALSA-N 430.115 4.378 0 1 IIAF CC[C@@]1(c2ccccc2OCC(=O)N(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587739917 IJQNFQPCXSUDLG-PEBXRYMYSA-N 449.364 4.243 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NC(=O)CCC(=O)O)cc2)N1 587746014 YMQRSFCRKUIZTJ-GTJPDFRWSA-N 449.320 4.189 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)c2ccccn2)(c2ccccn2)N1 587775053 YJTBWWNMFKVVMC-ASSNKEHSSA-N 426.289 4.039 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587811981 YGHHJVUYKWNSAD-QVXRUGPVSA-N 432.333 4.492 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)OC(C)(C)C)(C2=COCCC2)N1 587836689 XHAWKIWHFCZTJR-ODXCJYRJSA-N 426.326 4.354 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(CN3CCOCC3)cs2)N1 587848961 QEXMDVIHVQKWFV-ZUOKHONESA-N 439.394 4.280 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C2/SCC(=O)N2C)(C(C)(C)C)N1 587859399 WNKRXODAOWVJIF-HVYKYGEGSA-N 427.383 4.410 0 1 IIAF COc1ccc2c(c1)[C@](C)(c1cn(-c3ccc(Cl)cc3)c(=O)nc1O)N(C(C)C)CC2 962090317 KLMOOZDYVZJIKJ-XMMPIXPASA-N 439.943 4.130 0 1 IIAF CO[C@H](C)c1ccc([C@@]2(CN)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1 962959120 RKYYYQWZQREBCZ-WAIKUNEKSA-N 434.502 4.267 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21 963635683 NQTZMTAQENTVQK-CDAVKZRYSA-N 433.504 4.417 0 1 IIAF CCn1cc(C(=O)NC(=S)Nc2cccc3ccccc23)c(-c2ccccc2)nc1=O 1772581513 KWWSOUJQZRYVMK-UHFFFAOYSA-N 428.517 4.210 0 1 IIAF Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3ccncn3)n2)cc1 1857611737 XQLHPFMGKSLXAG-UHFFFAOYSA-N 433.516 4.407 0 1 IIAF Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(NC(=N)N2CCN(C)CC2)n1 1857767490 AEBSCQSJNATSIB-UHFFFAOYSA-N 449.628 4.467 0 1 IIAF CC(=O)NCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1 1911586352 WOSSLIVUMSABFR-XDHOZWIPSA-N 434.515 4.151 0 1 IIAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(NC(=O)COc4ccccc4)nc3[C@H](C)[C@@H]21 2356313537 HCTMQPXXQRGVFJ-NVONPGCASA-N 440.565 4.414 0 1 IIAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356562315 QSXMLSSSNIGXBN-XJUOHMSHSA-N 445.529 4.278 0 1 IIAF CC(=O)CN1Cc2c(cc(O)c3c2O[C@](C)(CCC=C(C)CCC=C(C)C)[C@H](O)C3)C1=O 2356571178 KOQCPFFTYUHOQO-ZEQKJWHPSA-N 441.568 4.464 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)N4CCOCC4)C=C3C)[nH]c2c1 2356639761 CJDBWONADQIXSF-ZVDOUQERSA-N 440.588 4.010 0 1 IIAF CC1(C)O[C@]2(CC3=C4C(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3O2)C[C@H]1[C@@]1(C)C=CC(=O)O1 2356743922 NLZOZIDVBHFMTL-YTMZFBEDSA-N 440.492 4.146 0 1 IIAF COc1ccc(NC(=O)OC[C@@H]2C[C@H]3CCN2C[C@H]3c2cc(-c3ccco3)nn2C)cc1 2356820063 FHUNPCXSWVCXAU-IMFGXOCKSA-N 436.512 4.115 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCN(CC)CC 4310604 BOQYWHCASMPPRA-XZOQPEGZSA-N 433.593 4.176 0 1 IIAF CCc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2)nc2[nH]nc(C)c2c1=N 8583597 LGKCIHUKOLIJFK-UHFFFAOYSA-N 432.553 4.138 0 1 IIAF c1ccc2c(c1)CC[C@@H]2NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 13802559 MOYKUUSYBCKGFS-MHZLTWQESA-N 440.595 4.423 0 1 IIAF N[C@@H]1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1 36351854 NCWVUFUETBHBEA-GOSISDBHSA-N 428.458 4.362 0 1 IIAF O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1 40847626 YELZGEFNOOXIBO-UHFFFAOYSA-N 439.434 4.330 0 1 IIAF Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CCN(Cc3cccc(F)c3F)C2)no1 45188796 CVYXKRZNBJASOM-IBGZPJMESA-N 438.478 4.151 0 1 IIAF CCC(CC)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 73163576 ZTQBRVRSKFXKGM-UHFFFAOYSA-N 440.569 4.208 0 1 IIAF Fc1ccc(CCNc2ncnc3c2nc(-c2cccnc2)n3CCN2CCCCC2)cc1 82187219 BWFRBYITQFODBK-UHFFFAOYSA-N 445.546 4.168 0 1 IIAF O=C(Cn1nc2ccccc2n1)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1 116816753 ZUDNUHAUOQUVAS-UHFFFAOYSA-N 426.402 4.152 0 1 IIAF C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 118924974 QJHBFNMJACPGRR-SBEAXSITSA-N 434.661 4.303 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 140436129 LYRMWFOTQYRZNC-SLSDLSHTSA-N 432.451 4.140 0 1 IIAF O=S(=O)(c1cccc([C@H](O)C(F)(F)F)c1)c1cc(Cl)c2oc3c(c2c1)CNCC3 147525291 BIAKNNLXTLXEAB-SFHVURJKSA-N 445.846 4.160 0 1 IIAF Cc1cccc(C(=O)NN2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@H](c4ccccc4)[C@H]3C2=O)c1 169295958 DGIPIXVOSCFGRT-ZGFBMJKBSA-N 436.511 4.378 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc2ncsc2c1 205726202 FQTVFOLTSKXZQS-UHFFFAOYSA-N 430.536 4.084 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 586936389 MEIGCUFEIKFNPC-GFCCVEGCSA-N 431.917 4.267 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cc4c(OC)c(OC)c(OC)cc4nc1Cl)[C@@H](C2)C3=O 587419625 HHVXVHXUKUSJJP-RNODOKPDSA-N 441.867 4.411 0 1 IIAF COc1cc2c3c(c1)O[C@H]([C@H]1C[C@@H]4CC[C@H](C1)N4C(=O)OCc1ccccc1)[C@@H](C2)C3=O 587443813 MCVQNFFUDDIIAT-YMXVXVAOSA-N 433.504 4.391 0 1 IIAF COc1ccc(C(=O)Oc2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2OC)cc1 587444947 XNJCUQDBDNRQLO-KBMIEXCESA-N 446.455 4.420 0 1 IIAF Cc1cc([C@@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C)c1O 587609658 OUCPPFWLRFDDCU-PXDATVDWSA-N 434.444 4.437 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(C(F)(F)F)ccc12 587716431 VKSROESVQZZQFY-RBHXEPJQSA-N 429.211 4.337 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC[C@H]2NC(=O)OCc2ccccc2)N1 587740012 CJAVIVIBJCEYCL-PJUBBZNESA-N 433.321 4.407 0 1 IIAF CCc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)N[C@H](C)Cc2cc(Br)c(F)cc21 587840274 XVBDEPBHRJOKBU-FIKIJFGZSA-N 432.289 4.289 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(NC(=O)C2CC2)cc1 587868173 WMYWAXYYWXWOFU-UHFFFAOYSA-N 430.386 4.010 0 1 IIAF COc1ccc(-c2cnc3c(N4CCN(c5ccncc5)CC4)snc3c2)cc1OC 653766325 MOHRVMYVMXLESC-UHFFFAOYSA-N 433.537 4.097 0 1 IIAF CC(C)(C)OC(=O)NCC1([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)CCC1 962658599 DNYRNOIMFYGGMY-DFBJGRDBSA-N 439.556 4.070 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@](c1cccc(C(F)(F)F)c1)(c1ccccn1)NCC2 962928626 SGLKHTHKUPIOBR-HSZRJFAPSA-N 425.454 4.240 0 1 IIAF COc1ccc2c(CN3CCC4(CC3)OCCO4)cn(CCCOc3ccccc3)c2c1 1857633439 NYUMHAQXAAMZAC-UHFFFAOYSA-N 436.552 4.458 0 1 IIAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](c1ccccc1C)C2 1857654890 OXOANPVTXNAJMJ-NRFANRHFSA-N 449.503 4.091 0 1 IIAF CC(=O)O[C@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)Nc1cccc(C(F)(F)F)c1 1857755743 IPFPLJWEHXXRJQ-PMACEKPBSA-N 435.446 4.033 0 1 IIAF CCCC[C@H](CCCO)[C@H](C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O 2356353233 KDEMRTVSPJEBLL-XPNTWCBSSA-N 438.561 4.166 0 1 IIAF CC(C)CC[C@H](O)[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356586236 QSUWZRXBAYTTIZ-HXLPDTNTSA-N 434.661 4.445 0 1 IIAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)c2ccccc2F)CC[C@@]1(C)O 2356613390 KIRQYYKSEAIWRV-MIZPHKNDSA-N 432.561 4.146 0 1 IIAF Cn1c(=O)c2cc(NC(=O)NCCc3cccs3)ccc2n1C/C=C/c1ccccc1 61903761 DOXOYFSLEORKKP-WEVVVXLNSA-N 432.549 4.479 0 3 IIAF Cc1cccc(C)c1-n1nnnc1[C@@H](C1CC1)N1CCC(n2c(O)nc3ccccc32)CC1 95599760 SPRWVFOQCMUQGO-HSZRJFAPSA-N 443.555 4.123 0 3 IIAF CCCCCn1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1=O 1555159 BXGAVTTWVWGFOA-UHFFFAOYSA-N 445.571 4.473 0 1 IIAF COc1cc([C@@H](C)NC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O 14973392 SEOINLCVVSFYDO-OAHLLOKOSA-N 449.642 4.090 0 1 IIAF in-vitro O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-n4cnnc4)cc3Cl)ccc21 14977067 SUBFPLVLQKUFIF-INIZCTEOSA-N 427.888 4.273 0 1 IIAF COc1cc(-c2nnn[nH]2)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21 26485112 IUOXHIPVXRDLDR-UHFFFAOYSA-N 430.512 4.397 0 1 IIAF CCC(C)(C)C(=O)O[C@H]1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26502479 SCTOXHHZCUZJNZ-BMRYEBJWSA-N 438.605 4.411 0 1 IIAF Fc1ccc(Cn2c(NC3CCN(CCc4ccccn4)CC3)nc3cccnc32)cc1 29564446 FKJRXBPYVBKFMG-UHFFFAOYSA-N 430.531 4.133 0 1 IIAF CNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1 35920055 ZMHXVAQNZDUNOG-UHFFFAOYSA-N 429.907 4.272 0 1 IIAF CC1=C(S[C@@H]2CCOC2=O)[C@@]2(C)C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]2C1 40511527 JBNWTNXLSLDHLW-UODVBWDXSA-N 432.557 4.290 0 1 IIAF O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@H]3CCNC3)ccc12 43120380 WMIXZNOXBDESFU-AWEZNQCLSA-N 449.860 4.389 0 1 IIAF O=c1[nH]c2cccc(OC3CCN(C[C@@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 45245747 LFIZODYQZSDNLI-OAHLLOKOSA-N 435.499 4.390 0 1 IIAF COc1cc2nc(N3CCC(N(C)C)CC3)nc(NC3CCCCCC3)c2cc1OC 45497202 XWMACLNQDPPMDY-UHFFFAOYSA-N 427.593 4.312 0 1 IIAF CCCC[C@@H](CC)CNc1nc(N2CCC[C@H](CO)C2)nc2cc(OC)c(OC)cc12 82136504 MNKQDLFBQIJQEC-MSOLQXFVSA-N 430.593 4.484 0 1 IIAF O=C1Nc2ccc(F)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1 84710348 UTCSFSCIISEIJY-CJLVFECKSA-N 445.494 4.404 0 1 IIAF CNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C 95562043 NCCCPSXRJCJMFM-SVBPBHIXSA-N 445.538 4.475 0 1 IIAF CC(C)CCC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C 96272214 XWTWRWKVFIVGCL-QPPBQGQZSA-N 437.024 4.363 0 1 IIAF Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@@H](C(C)(C)O)CC4)CC3)nc2cc1Cl 101660399 TVJHIGHWTRUKJB-QAQDUYKDSA-N 433.980 4.452 0 1 IIAF CCOP(=O)(OCC)[C@@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1 103203730 WHLWRMXWOQNWGN-OAQYLSRUSA-N 437.429 4.407 0 1 IIAF NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1cocn1)[C@H]1CCCc2cccnc21 103243110 HTNXALKBALBHKV-FTJBHMTQSA-N 445.611 4.115 0 1 IIAF CO/C1=C(\C(C)C)CC/C=C(/C)[C@H]2O[C@@](C)(O)[C@H]3C(=O)O/C(=C(\C)CC[C@H](C)OC1=O)[C@@H]23 103548175 PEXHFEGDQPVGAS-RGKCDFOXSA-N 448.556 4.165 0 1 IIAF biogenic,in-vitro CCCCN(c1sc2ccccc2c1C)S(=O)(=O)c1ccc(-c2nnn[nH]2)cc1 115232966 CPXWTCYCJLYMSB-UHFFFAOYSA-N 427.555 4.385 0 1 IIAF C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 118924684 XJZGNVBLVFOSKJ-RHZAZREGSA-N 436.677 4.383 0 1 IIAF CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccccc1Cl)C(=O)N(CC)CC 136553485 KOFUOQINGKPFSY-HNNXBMFYSA-N 432.981 4.050 0 1 IIAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(Oc5cccc(F)c5)ccc34)cc2)CC1 144008303 YHSKLCIRXOOVQC-UHFFFAOYSA-N 445.498 4.498 0 1 IIAF CC1(N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)CCCC1 148512069 MGQLSDQRGTUMLO-QGZVFWFLSA-N 436.524 4.028 0 1 IIAF COC1CCC2(CC1)Cc1ccc(-c3cnc(C)nc3)cc1[C@@]21CC(=N)N(C(C)C)C1=O 169700449 HCTSCAWGPPMCIN-HFYIDVTOSA-N 432.568 4.439 0 1 IIAF CN(c1ncc2cc(F)ccc2n1)[C@@H]1CCc2c(CC(=O)O)c3ccc(Cl)cc3n2C1 203539094 CEWBFBFOCXBKSB-MRXNPFEDSA-N 438.890 4.455 0 1 IIAF CCOc1ccccc1C(=O)N1CCc2cc3nccc(N4CCN5CCC[C@@H]5C4)c3cc21 206876957 FFWOCZDRJNMDMO-HXUWFJFHSA-N 442.563 4.121 0 1 IIAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)[C@H](O)C3)O2 238784438 VLHJRSJTZRNAKR-RBBKRZOGSA-N 440.492 4.093 0 1 IIAF COC(=O)c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1OC 587184772 VXFKPKKYCSPZAV-RMKNXTFCSA-N 434.233 4.133 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OC(F)(F)C(=O)O)c2)N1 587716973 FEAVQBAIOFJEFN-JDNHERCYSA-N 430.220 4.268 0 1 IIAF CCOc1ccc2c(c1)[C@]1(CCO2)c2cccc3c2C[C@@H](CNC(=O)OC(C)(C)C)N1C3 962635576 NTCCGPIONOOXIW-QYBDOPJKSA-N 436.552 4.376 0 1 IIAF C=CN1CCCC[C@@H]([C@@]2(c3cccnc3)c3cccc(Br)c3CCN2C)C1=O 963281290 RCIPXPUTBDSIDH-NFBKMPQASA-N 440.385 4.348 0 1 IIAF COC(=O)c1noc(C)c1[C@]1(C)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963833444 VXFVCSIRBTUDEW-VWLOTQADSA-N 431.492 4.239 0 1 IIAF CNC(=O)c1ccc(-c2cnc3ncn([C@@H](C)c4cc5cccnc5cc4F)c3n2)cc1F 1857600873 HOVCQSQEJCDJRA-ZDUSSCGKSA-N 444.445 4.289 0 1 IIAF CC(C)CCNC(=O)[C@H](CCc1ccccc1)NC=C1C(=O)Nc2c(Cl)cccc21 1857622578 DEIFIWLEBXYLNC-NRFANRHFSA-N 425.960 4.386 0 1 IIAF COC1=C(C)C(=O)OC1=C1OC2=CCCN3[C@H]([C@H](O)CC4CCCC4)CCC[C@@H]3[C@H]2[C@H]1C 2356296991 PJGKACRZQGZYGB-YOQZKJSOSA-N 443.584 4.410 0 1 IIAF C[C@@H]1O[C@H](OCCCCCCCCC(=O)O)[C@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12 2356596427 LAOIIVMDNNIKFB-VXUOGJGISA-N 447.528 4.021 0 1 IIAF COc1ccc(-c2oc3c(c2C(=O)OCCCO)[C@H](OCCCCCO)CCC3)cc1 95600863 RQOSUHUWIZMARZ-LJQANCHMSA-N 432.513 4.051 0 3 IIAF Cc1cc2nc3n(c2cc1C)C[C@@H]1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N(C)[C@H]31 103752787 PWYLNNPAXMUKHR-NDXORKPFSA-N 442.485 4.363 0 3 IIAF COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 2487130 PFADKVUFNOUVPI-QFIPXVFZSA-N 438.568 4.478 0 1 IIAF COCCCN[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 2487617 IUAIHTDTRVQARL-QHCPKHFHSA-N 439.600 4.171 0 1 IIAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)cc(OC)c1 4052943 GECUATNIVAVJAV-JTHBVZDNSA-N 436.533 4.216 0 1 IIAF COc1cccc(OC)c1OS(=O)(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C 13747593 OTQCMBXJQBIIGD-UHFFFAOYSA-N 437.514 4.363 0 1 IIAF O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@@H](CCc2ccccc2)N1Cc1ccc2[nH]ncc2c1 13782668 ATLOVXNYEUHOMT-CYXNTTPDSA-N 440.547 4.062 0 1 IIAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C(c2ccccc2)(c2ccccc2)C[C@H]3[C@H]1C5 26835353 UCJJLOSRIDCOON-DEQMQSMYSA-N 437.539 4.227 0 1 IIAF CCCN(C(=O)CC(=O)O)C1=C(C)C[C@@H](c2ccccc2)N([C@@H](C)c2ccc(N)cc2)C1=O 28869632 CCFUBKFBAQEAGV-AVRDEDQJSA-N 449.551 4.291 0 1 IIAF CS(=O)(=O)Cc1cccc(-c2ccc3c(Nc4ccccc4)c(C(N)=O)cnc3c2)c1 28960610 GTWBZMKZUHHJEY-UHFFFAOYSA-N 431.517 4.289 0 1 IIAF COc1ccc([C@@H]2[C@@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 66258915 UKXDXZLFLKMLGW-DHIUTWEWSA-N 435.476 4.298 0 1 IIAF Cc1ncsc1C(=O)NC1CCN([C@H](c2cncnc2)c2ccc(Cl)cc2F)CC1 72185058 ZKOCIUGAQNLIHP-LJQANCHMSA-N 445.951 4.018 0 1 IIAF CC[C@H](C)NC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccccc1F 82159978 CUJQYZLGFICUHZ-HNNXBMFYSA-N 438.503 4.440 0 1 IIAF O=C(c1ccc2c(=O)n(CCc3c[nH]c4ccccc34)c(S)nc2c1)N1CCCCC1 103936236 QVGRCVHNPLBQQI-UHFFFAOYSA-N 432.549 4.035 0 1 IIAF O=C(NCCNC(=O)NCC12CC3CC(CC(C3)C1)C2)NCC12CC3CC(CC(C3)C1)C2 169334930 HXECQCIECLBWLB-UHFFFAOYSA-N 442.648 4.018 0 1 IIAF O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2ccc(F)cc2c1N1CCOCC1 201536285 RWOMWYPCBURDSU-UHFFFAOYSA-N 441.311 4.350 0 1 IIAF C[C@H]1[C@H]2[C@@H](O[C@@]13CC[C@@H](C)CN3)[C@H](O)[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 255243493 NDRFXTSOOBKFGG-XEDXGTQHSA-N 429.645 4.258 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299874737 BWNKEXIHGCDTOX-VTZPFEBOSA-N 430.504 4.027 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccnc(Cl)c3[nH]2)c1 586929644 ZQYPHPZAEFLMPO-UHFFFAOYSA-N 447.992 4.299 0 1 IIAF CCCn1cnc2cc(-c3nc4cc5c(cc4[nH]3)OCC(=O)N5)cc(Br)c21 587005272 QQHKYQGRPOYIFP-UHFFFAOYSA-N 426.274 4.083 0 1 IIAF COc1ccc(C2=C[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccc(O)cc3O2)cc1O 587406742 DRQIRPZPKBGRBH-VWLOTQADSA-N 431.444 4.291 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H]1CCc2nnc(C3CC3)n2C1 587866085 FDZDJYVLVAYYKP-HNNXBMFYSA-N 445.445 4.339 0 1 IIAF CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cc2ccccc2nc1N1CCOCC1 653721765 QMLFDVNRNHYZSK-HSZRJFAPSA-N 434.927 4.422 0 1 IIAF CC[C@@]1(c2c(F)ccc(F)c2F)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963143132 MFMCZZZXMBVHCL-ZUOKHONESA-N 442.459 4.460 0 1 IIAF CCOc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(Br)c1 963239082 ZQQADJHPLOLYGZ-WOJBJXKFSA-N 427.298 4.084 0 1 IIAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC23CCCN2CCC3)cc1F 1772648526 BCJSACZNOMLHOD-UHFFFAOYSA-N 444.985 4.167 0 1 IIAF COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(C(=O)OC(C)(C)C)C3 1857592784 LOIJPBFYQBYKEK-UHFFFAOYSA-N 441.553 4.003 0 1 IIAF CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(Cc2c(O)c(C)c(C)oc2=O)c1O 1857596348 OWXNSOWHJUNJKN-GFCCVEGCSA-N 430.497 4.407 0 1 IIAF NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Sc2ccccc2)cc1Cl 1857604802 QHYFIYDKTOBCIG-UHFFFAOYSA-N 432.954 4.069 0 1 IIAF COc1cc(Nc2nccc3nc(-c4ccc5c(c4)OCCO5)[nH]c23)cc(OC)c1OC 1857607735 NGHNYDIHAMJYMG-UHFFFAOYSA-N 434.452 4.166 0 1 IIAF CN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccc(F)cc2)CC1 1857618707 ZHEWHJLWOYDYLJ-UHFFFAOYSA-N 425.504 4.123 0 1 IIAF COc1cc(-c2noc(C)c2C(=O)NCCc2c[nH]c3ccccc23)cc(OC)c1OC 12474723 QWGWOHLOYOGJJA-UHFFFAOYSA-N 435.480 4.130 0 3 IIAF COc1ccc(CN2C(=O)[C@H](CCOc3ccccc3CC(=O)O)Oc3ccccc32)cc1 12358468 OSEYLQQZVRYLDK-DEOSSOPVSA-N 447.487 4.086 0 1 IIAF CCN1CCN(c2cc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1 13581278 UUCCOLYYQJSQJL-UHFFFAOYSA-N 438.959 4.356 0 1 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncc(C)cc1C(=O)O 13832834 MPBMSFMOTXPLEP-UHFFFAOYSA-N 428.496 4.352 0 1 IIAF COc1c(-c2nnc(-c3ccccc3S(C)(=O)=O)n2C)ccc2ccc(Cl)cc12 29042814 XPWYDHMUYFJZEX-UHFFFAOYSA-N 427.913 4.368 0 1 IIAF COc1cc([C@@H]2CC(c3cccc(Br)c3)=NN2C(C)=O)cc(OC)c1OC 58655488 SZRVVNZEJHWCFG-KRWDZBQOSA-N 433.302 4.173 0 1 IIAF CC(=O)Oc1ccccc1/C=C/C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C 66264028 BRGKXZRVOSPQTA-RCHCNPRSSA-N 434.444 4.057 0 1 IIAF CC(C)CCc1c(CO)oc2cc3c(c(OC4CCCC4)c2c1=O)C[C@@H](C(C)(C)O)O3 85594484 FUOUKWPOCIPHAW-NRFANRHFSA-N 430.541 4.270 0 1 IIAF biogenic,in-vitro COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SC)nn32)c(OC)c1OC 103538996 PKGFJKLRCRWBHZ-INIZCTEOSA-N 430.530 4.333 0 1 IIAF COc1ccc([C@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(C4CC4)nn(C)c3n2)cc1 117512798 UNNYCLWPHWRNEL-LBPRGKRZSA-N 448.445 4.129 0 1 IIAF CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)C4CC4)nc3)cc(-c3ccccn3)c2s1 144672266 WNBNVYZMEMNXNA-IBGZPJMESA-N 446.536 4.400 0 1 IIAF COc1ccc(OC)c(/C=C/C(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)c1 144867184 RYTCKGVIFSJEAD-FLVSMNSFSA-N 436.460 4.149 0 1 IIAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)nn2)C[C@@H](C)N1 169706756 WTYQQWZPWDYEMU-CALCHBBNSA-N 442.571 4.420 0 1 IIAF CCN(C)C(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709661 ILXOBXXRLAESNF-MBSDFSHPSA-N 438.572 4.250 0 1 IIAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCNc3cnc4ccccc4n3)c2)c1 201543414 HAGOOZNMVLXYNQ-UHFFFAOYSA-N 439.479 4.154 0 1 IIAF COC(=O)c1ccc2nc([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587030840 JBYYOPDRQZJTIR-OXFWXOROSA-N 428.539 4.476 0 1 IIAF COC(=O)[C@@H]1Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)CN1C(=O)OC(C)(C)C 587105525 CMDJRDCYWWWEBJ-FQEVSTJZSA-N 444.487 4.281 0 1 IIAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(I)cc4[nH]3)cc2N1 587123240 HGPADSYZXGVMEP-JVXZTZIISA-N 447.202 4.339 0 1 IIAF O=C(Cc1ccccc1)NCCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587227908 BCHBZQUVRZOCMV-UHFFFAOYSA-N 442.235 4.125 0 1 IIAF C[C@]1(c2ccc(CS(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587358390 DARPGCSFPJXSNO-ISKFKSNPSA-N 440.492 4.350 0 1 IIAF CCN1CCN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587594687 NPEIVBGIZVHAPF-OZXSUGGESA-N 430.504 4.237 0 1 IIAF Cc1ccccc1[C@@]1(CN2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587769873 BPEGAJAKOBNLMG-OPAMFIHVSA-N 433.365 4.007 0 1 IIAF CC(=O)Oc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC(C)=O 587807442 CMJGHTZNBGOCEL-FVINQWEUSA-N 436.277 4.062 0 1 IIAF COc1ccc2c(c1OC)[C@@H](c1nonc1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672439 JJUPOIMXQHPUNE-IBGZPJMESA-N 447.413 4.202 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@@](C)([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)c3cccc1c32 963027539 ONJVFJMCDWCFLQ-JJHGTGHCSA-N 435.568 4.091 0 1 IIAF COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(Cc3cccc(C)c3C)C2=O)cc1 1772589881 LQJQFQBXPQFXFV-UHFFFAOYSA-N 429.520 4.131 0 1 IIAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCC3)CC2)c1)c1ccc(Cl)cc1 1772602350 ZVWLFTZYGAAFBM-UHFFFAOYSA-N 425.960 4.473 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NC[C@@H]1CCCO1)CC3 1772619803 DQFDWMPBHJDERV-SFTDATJTSA-N 445.588 4.285 0 1 IIAF CCOc1ccc2oc(=O)cc(Cn3c(=O)cc(-c4ccccc4)c4c(C)nn(C)c43)c2c1 9724802 NQMITCPXKKOJHO-UHFFFAOYSA-N 441.487 4.264 0 1 IIAF C[C@@](O)(Cc1ccccc1)CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 23360888 JUOTXFDGIKRFRE-GDLZYMKVSA-N 444.619 4.404 0 1 IIAF O=C(CCCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(Cl)cc1C(=O)O 26579823 CNRKKQLUEAJBLR-UHFFFAOYSA-N 439.251 4.137 0 1 IIAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5scnc5c4)CC3)c2c1 38452189 ZOZREBDNNWIUES-DEOSSOPVSA-N 448.592 4.141 0 1 IIAF COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(C(C)C)CC2)n1C 40584745 LVZKQYALNMSVAB-UHFFFAOYSA-N 436.531 4.210 0 1 IIAF O=C(NCc1ccco1)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081201 LZPCKVYUTGUCQM-OAHLLOKOSA-N 429.929 4.225 0 1 IIAF CC(C)(C)OC(=O)N[C@]12CCCC[C@@H](CC1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 101142824 ALYQLYNHAPURPD-XLWVJDPXSA-N 435.011 4.296 0 1 IIAF O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)c1cc(-c2ccc(OC(F)(F)F)cc2)sn1 101387085 JDXMRLUMLAYKFA-BJHJDKERSA-N 428.432 4.330 0 1 IIAF CC(=O)OCC(=O)N1CCn2c(CCc3ccccc3)c(C(F)(F)F)c3cccc(c32)C1 146216030 CWGBQIXBLONVJI-UHFFFAOYSA-N 444.453 4.351 0 1 IIAF CCn1nc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cc1-c1cccc(OC(F)F)c1 150067934 XNHXBRRFNDTIMS-OAQYLSRUSA-N 442.466 4.085 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)C1CCOCC1 168925469 XOPDSATVNGEEAY-UHGJSFDGSA-N 440.628 4.293 0 1 IIAF C[C@H]1CC[C@H]2C(=O)N(CC3CCCCC3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 169354919 GLIXELMHUWCKJA-AEMJNJESSA-N 449.433 4.374 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccc(C)o4)[C@@H]3c3cccc(O)c3)sc2c1 169693275 UJSMWESZJGFIKV-UXHICEINSA-N 446.484 4.368 0 1 IIAF O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1 169710508 MWNLSPFRYZOYBO-IBGZPJMESA-N 434.477 4.315 0 1 IIAF COc1ccc2cc([C@H](C)c3nc4s/c(=C\c5ccc(C)s5)c(=O)n4n3)ccc2c1 299856854 CIIFPTDYENWNLM-GQFJFNLSSA-N 433.558 4.382 0 1 IIAF CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 299876069 DZWMFPXTJWVGDC-VIFLCZCASA-N 445.512 4.011 0 1 IIAF O=C1c2ccc(O)cc2O[C@](c2cc3ccccc3s2)(C(O)O)[C@@H]1c1ccc(F)cc1 587374826 QOIBMOBPZPONMB-QPPBQGQZSA-N 436.460 4.311 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(C2CCCCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594335 GPTXNDVQIFJRFV-BWKNWUBXSA-N 438.476 4.195 0 1 IIAF CC[C@]1(c2ccccc2OCC(=O)N(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587739916 IJQNFQPCXSUDLG-JLCFBVMHSA-N 449.364 4.243 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(CC(=O)c2ccccc2)N1 587826106 GIQAFVDLTHIVAV-LRTDBIEQSA-N 434.305 4.456 0 1 IIAF Nc1nc(Nc2ccccc2)nc2c1cc(-c1c(Cl)cccc1Cl)c(=O)n2CCO 653723570 BOSFAYJDEISLDB-UHFFFAOYSA-N 442.306 4.083 0 1 IIAF CC(C)c1cccc(N=c2[nH]c(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1 1911584539 BZWJJBNGNGVBMX-UHFFFAOYSA-N 437.979 4.309 0 1 IIAF CC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)C=CSC)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356624976 VZCQZASXHFXLSM-SFTDATJTSA-N 444.505 4.303 0 1 IIAF CC1=CC[C@@H]2[C@H](C=C(C)[C@@H]3[C@@H]2[C@H](O)[C@H](C=CC=CC(=O)O)O[C@@H]2[C@@H](C)CCO[C@@]32C)C1 2356722773 PGBJDDGVFZUUMK-LEBHXRFFSA-N 428.569 4.292 0 1 IIAF O=C(C[C@@H]1CCNC[C@H]1Cc1cc(CSc2ccccc2)on1)NCc1ccccc1 2356822675 FXUYNVASCPKHIY-LEWJYISDSA-N 435.593 4.442 0 1 IIAF COc1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1 13608790 KQBYIQCEQDXZFW-NSCUHMNNSA-N 434.367 4.110 0 1 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc(OC)ccc1C(=O)O 13832843 ZFKAXJQIZJUGDS-UHFFFAOYSA-N 444.495 4.052 0 1 IIAF Cc1cc(N2CCC[C@H]2COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2ccccc12 26573559 LCWSMAYCMOXMRX-PGRDOPGGSA-N 447.560 4.485 0 1 IIAF COC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 36375741 XEOFQQNEFSKVDY-IGKIAQTJSA-N 445.515 4.120 0 1 IIAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cccnc2n1-c1ccccc1 72179929 QNKUTFXXLHMLSS-UHFFFAOYSA-N 428.511 4.109 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 82199911 NHOKWYCIZYZDHK-WFAHHTBXSA-N 441.399 4.405 0 1 IIAF CCC[C@@H]1COC(=O)N1c1cc(C(=O)NCc2cnc(C)cn2)cc(-c2ccc(C)cn2)c1 113543518 NLTJQBWTUFYFNP-OAQYLSRUSA-N 445.523 4.211 0 1 IIAF COc1ccc(-c2cc3ncccc3c(O[C@@H](CC(C)C)[C@H]3CNC(=O)C3)n2)cc1OC 141942007 JCFCAGMVCDBUGQ-VGSWGCGISA-N 435.524 4.244 0 1 IIAF COc1ccc2c3c1O[C@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169335316 GVQYWTYGEXPKAL-HTYZMGNMSA-N 431.576 4.284 0 1 IIAF O=C(N[C@H]1CCCCN(Cc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205011306 ONVNDGIKZIBRJW-QFIPXVFZSA-N 425.536 4.409 0 1 IIAF COc1ccccc1NC(=O)c1c(NCCO)cccc1Sc1ccc([N+](=O)[O-])cc1 205721939 KCRAOWJASPEZLD-UHFFFAOYSA-N 439.493 4.411 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1Cc1c2n[nH]c1C(=O)NCc1cccnc1 261130558 LAASPRZCSGRTBU-QDQHVZQESA-N 428.536 4.010 0 1 IIAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)cc1 586937938 SGVIPNZFDLTVSO-SECBINFHSA-N 443.754 4.118 0 1 IIAF FC(F)(F)Oc1cccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12 587113855 VLBGVMYXUYDAES-UHFFFAOYSA-N 428.296 4.182 0 1 IIAF CC(C)(C)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2n1 587170728 HDXNMODXBGJMBI-FQEVSTJZSA-N 438.528 4.462 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1ccc(OC(C)C)cc1)CC2=O 587485735 QRXZICYXKXXTIW-VWLOTQADSA-N 440.492 4.125 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(Cc2ccc(Cl)cc2)nn1 587549237 RJMCIOAGNINLHG-NZQKXSOJSA-N 433.851 4.388 0 1 IIAF CC1(C)Cc2nc(O)c(C(=O)O)cc2[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587584887 BLNXBEAGWJZNMV-KBMIEXCESA-N 447.443 4.021 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2c1 587585201 CKEPOOMQSAMMEV-QPPBQGQZSA-N 429.428 4.335 0 1 IIAF Cc1cc(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cncn1 587757222 GHRBSMVDKMZRFP-SPLOXXLWSA-N 429.337 4.468 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587777186 ZPUGSDSQIRPSDC-JNBVFPSHSA-N 439.369 4.451 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(CCC(=O)c3cc(C)ccc3OC)nc2c1 587787261 MMSXOJADEYTOAA-UHFFFAOYSA-N 431.286 4.245 0 1 IIAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)Nc1nccs1 618011135 GGLZZGZHTNGIJO-UHFFFAOYSA-N 433.518 4.418 0 1 IIAF CCOC(=O)[C@H](Oc1ccc(Cl)cc1)[C@]1(C)NCCc2cc3cccc(OC)c3nc21 963027610 AFIHRCQGJQEJGC-LADGPHEKSA-N 440.927 4.268 0 1 IIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NC[C@H](c1ccccc1N)C2 1772589749 QRHKXUBCVVLJFB-KRWDZBQOSA-N 425.492 4.233 0 1 IIAF COC(=O)C[C@]12CCCN3CC[C@]4(c5ccccc5N(C(=O)c5ccccc5)[C@H]4CC1)[C@H]32 2356450173 KBYSLFAJKDGRQX-VCWDAVCJSA-N 430.548 4.165 0 1 IIAF CC(C)(C)CN1CCC(Oc2cccc(C(=O)NCCCOc3cccnc3)c2)CC1 11661249 IAANWENBNOCMOZ-UHFFFAOYSA-N 425.573 4.170 0 3 IIAF CCc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)CC)c2cccnc2)cc1 12869673 ZUMWBADPCUAMPK-FQEVSTJZSA-N 437.569 4.188 0 3 IIAF COCCOC(=O)N1CCCC[C@@H]1c1cc(C(=O)Nc2cccc3c2CCCC3)no1 61928777 KXTDJGFWHLUWDM-HXUWFJFHSA-N 427.501 4.116 0 3 IIAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1 776975 YGZAUGXSUGGSKA-MOPGFXCFSA-N 440.471 4.198 0 1 IIAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 4050360 MZBBJTOJNWPHJV-AOYPEHQESA-N 441.531 4.060 0 1 IIAF Cc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)C[C@@H]2C)cc1 4126151 UMXUEEQXWDMOOH-IBGZPJMESA-N 446.576 4.438 0 1 IIAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCCN1CCCC1 4206032 OTCNKTAAXHEYQK-GGAORHGYSA-N 441.959 4.043 0 1 IIAF COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC(C)C)[C@@H]1c1c[nH]c2ccccc12 9602867 KLADTRYBRCHEDW-RPWUZVMVSA-N 433.552 4.257 0 1 IIAF C[C@H]1CCC[C@@H](C)N1CCCCN1C(=O)[C@H](c2cccc(C(=N)N)c2)Oc2ccccc21 13834513 BRWFSWSBQBVMOE-GLDPYIMESA-N 434.584 4.480 0 1 IIAF CC(C)(Oc1ccccc1O)[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242601 KIDJMYVMUSQSMP-ZKDXSVCWSA-N 427.497 4.486 0 1 IIAF O=C1Oc2ccc3ccccc3c2C[C@H]1C(=O)c1ccccc1I 40950711 SFLCNHKQRVZMEP-INIZCTEOSA-N 428.225 4.405 0 1 IIAF CC(C)(C)NC(=O)[C@]1(CCc2ccccc2)OC(=O)[C@H](c2ccc(C(C)(C)C)cc2)C1=O 49707676 HYNUJBIRLRRNDI-JIPXPUAJSA-N 435.564 4.480 0 1 IIAF O=C(CSc1nc(CN2CCCc3ccccc32)cc(=O)[nH]1)c1ccc(Cl)cc1 72175525 UMUPTJXKXFBDKM-UHFFFAOYSA-N 425.941 4.351 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2cccnc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185633 VEYAQWGJSXKMCL-HXUWFJFHSA-N 431.519 4.124 0 1 IIAF COc1cc(/C=C2\CCCN3C[C@H](COc4ccccc4)ON=C23)ccc1-n1cnc(C)c1 95580333 GFRAZNIPEBVVEG-FJWZAKCXSA-N 444.535 4.460 0 1 IIAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc(F)cc1)NCc1ccco1 100705521 MNHHHKMGQODCHR-UHFFFAOYSA-N 448.479 4.372 0 1 IIAF Nc1ncccc1-c1nc2ccc(-c3cccnc3)nc2n1-c1ccc(C2(N)CCC2)cc1 118262518 ZFVUCRLQQJQTLG-UHFFFAOYSA-N 433.519 4.465 0 1 IIAF C[C@H](NC(=O)C(F)(F)F)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709748 GNKZVNYOAMHOIQ-MGPUTAFESA-N 449.473 4.268 0 1 IIAF Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1ccc(-c2ncc(C(F)(F)F)[nH]2)nc1 205343162 KQXSSGRQHKWHIV-UHFFFAOYSA-N 432.402 4.495 0 1 IIAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cccc(I)c2[nH]1 586918405 YEEUPHRMYRSSPH-BFUOFWGJSA-N 432.261 4.384 0 1 IIAF Cc1ncc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c(C)c1Br 586979029 OIEKGARVZCBTRC-UHFFFAOYSA-N 434.237 4.298 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc([C@@H](C)NC(=O)CC(F)(F)F)[nH]c4c3)o2)cc1 587092792 ARLWVNNJGNBXKJ-LLVKDONJSA-N 445.401 4.418 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2c(Cl)ccnc2[nH]1 587109214 ZIFDULZWFRPMKB-LBPRGKRZSA-N 430.839 4.156 0 1 IIAF COc1cccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587109513 WTHHQDHNYXDQRM-CQSZACIVSA-N 425.432 4.116 0 1 IIAF O=S(=O)(NCc1nc2cccc(OCc3ccccc3)c2[nH]1)c1ccc(F)c(F)c1F 587134069 KMFAGVVOAFMHGF-UHFFFAOYSA-N 447.438 4.038 0 1 IIAF Cc1c(Br)cnc2[nH]c(C[C@H](N)c3ccc(Br)cc3F)nc12 587142653 JHTNSCFGNLBOTN-LBPRGKRZSA-N 428.103 4.173 0 1 IIAF N=C(N)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587165822 LHCGQUXSIDUKIX-UHFFFAOYSA-N 425.471 4.323 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccccc2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587353993 SLSHHASLZPEXKV-BVAGGSTKSA-N 448.446 4.226 0 1 IIAF CCCc1c(O)ccc2c1O[C@](/C=C/N(C)C)(c1nn(CC)cc1Br)CC2=O 587460324 TUQKGLRGZNKTAR-ZJVMWOEPSA-N 448.361 4.260 0 1 IIAF CS(=O)(=O)c1cc(Br)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587532565 OROAZGGMPUPPFN-SFHVURJKSA-N 435.339 4.438 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12C[C@H]1COC[C@@H](C2)N1Cc1ccccc1 587585099 BBXQUKJEWQRAAX-GJFZNNMDSA-N 443.499 4.156 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2ccc(Br)cc2)N1 587678292 JBHHMDMHADIVEK-HUTHGQBESA-N 443.110 4.213 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(Cc3ccc(F)cc3)nn2)N1 587736597 SLJJEGSPLTVTKU-ODXCJYRJSA-N 433.300 4.165 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(Cc3ccccc3)C(=O)C23CC3)N1 587761277 OZHOSTUZTBMNNX-JLCFBVMHSA-N 429.333 4.140 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cnn(-c2ccc(F)cc2)c1N 587861679 WXDHVPASVFUORN-UHFFFAOYSA-N 445.376 4.173 0 1 IIAF COc1ccc2c(c1OC)[C@@](c1ccc(F)cc1)(C1CCN(C(C)=O)CC1)N(C)[C@@H](C)C2 962632050 OLZQIKGRSFNZPQ-MRDQGFSESA-N 440.559 4.221 0 1 IIAF CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(C1)c1ccsc1CCN2Cc1ccco1 962700157 CAJSHTMLNSWUBP-UHFFFAOYSA-N 431.554 4.278 0 1 IIAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](Cc2cccc3ccccc23)(C(=O)O)N1 962713584 UXMLCLPSSIIYQK-SIKLNZKXSA-N 447.384 4.119 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@H](c3cn(Cc4ccccc4)nc3-c3cccnc3)c3cccc1c32 963017331 CJTRJBSPGKRMKX-HRFSGMKKSA-N 435.531 4.136 0 1 IIAF Cc1ccn(CC(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c1NCc1ccccc1 1772575122 KCOKDYZUZVAIRZ-UHFFFAOYSA-N 430.335 4.392 0 1 IIAF CC1(O)CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772621637 HMRJPLDKLJOOLQ-UHFFFAOYSA-N 431.414 4.428 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@@H](N2CCC2)C1 1772625660 DYCBLARGWSKQBV-QGZVFWFLSA-N 442.441 4.361 0 1 IIAF COc1ccc(N(CCN(C)C)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC 1857618217 WGSMZDYECWFJBH-UHFFFAOYSA-N 440.540 4.105 0 1 IIAF COc1ccc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(C(F)(F)F)nc12 602617 RUOGJYKOQBFJIG-UHFFFAOYSA-N 432.185 4.455 0 3 IIAF in-vitro COc1ccc(-c2noc(CCCCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 61958744 IWNOKPGNWFUZEG-UHFFFAOYSA-N 448.567 4.424 0 3 IIAF Cn1c(SCC(=O)Nc2cc(F)cc(F)c2)nnc1-c1ccc(Br)cc1 2523984 WKKPDAURGMEYDD-UHFFFAOYSA-N 439.285 4.254 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 4055904 VONUJVQPVYVJFA-DFPHKEDISA-N 444.959 4.354 0 1 IIAF CC(=O)N1CCc2c(sc(NC(=O)c3ccncc3)c2C(=O)c2ccccc2Cl)C1 13442704 PHUHEXHIEAMMCE-UHFFFAOYSA-N 439.924 4.184 0 1 IIAF CCCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1 13472318 XMCVJFCDPDUAPT-UHFFFAOYSA-N 446.471 4.187 0 1 IIAF COc1ccc([C@@]2(O)OC(=O)C(c3cc(OC)cc(OC)c3)=C2Cc2ccccc2)cc1 13761543 ZOSIIZNBOBYSGU-AREMUKBSSA-N 432.472 4.111 0 1 IIAF O=C(O)CC/C=C\C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1c1ccccc1O 27109038 KODODMNPRKPEJH-JFCQXLCGSA-N 449.956 4.261 0 1 IIAF CSCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12 28524045 KDNQSOJRPAYEQI-UHFFFAOYSA-N 427.533 4.326 0 1 IIAF FC1(F)CCN(Cc2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)CC1 28570210 XDGUQVBQTIPEEA-UHFFFAOYSA-N 432.559 4.364 0 1 IIAF COc1ccc2[nH]c(C)c(Cc3nn4c(Cc5ccc(OC)c(OC)c5)nnc4s3)c2c1 28712887 DXAIQQLUPIZHOF-UHFFFAOYSA-N 449.536 4.183 0 1 IIAF CC(C)(Oc1ccccc1O)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242599 KIDJMYVMUSQSMP-BIQUQMBWSA-N 427.497 4.486 0 1 IIAF COc1cccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2cccc(OC)c2)c1 40506293 HSNQUSBGTKNZAU-UHFFFAOYSA-N 444.406 4.393 0 1 IIAF CCCC[C@H](Nc1nc(-c2ccc(OC)c(OC)c2)cs1)C(=O)NC[C@@H]1CCCO1 82194617 QSBFROHDZSDIBC-IRXDYDNUSA-N 433.574 4.093 0 1 IIAF CC(=O)Nc1cccc(-c2csc(NCCCC(=O)NCCOc3ccccc3)n2)c1 82195758 HJVGJEINGLEZEB-UHFFFAOYSA-N 438.553 4.156 0 1 IIAF CCC(CC)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](C)N2 82207201 WVYBZSQDSIRVLV-LBPRGKRZSA-N 425.360 4.027 0 1 IIAF NC(=O)[C@@H](Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(Cl)sc12 84731586 FLRKYWWRAFSSHA-INIZCTEOSA-N 439.408 4.263 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OC(F)(F)F)c31)[C@@H]1CC[C@H](C2)N1 96175324 KGVYAYXGQMFKGZ-WBMJQRKESA-N 436.455 4.259 0 1 IIAF Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2Cc2ccccn2)cc(-n2nc(C)nc2C)n1 142976571 LGIHIWGLTPTKKI-WOJBJXKFSA-N 436.523 4.047 0 1 IIAF CCCS(=O)(=O)NCCc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@H](NC)CC2 143329965 PUNDURVJDDAGII-DHIUTWEWSA-N 435.033 4.072 0 1 IIAF CC(C)c1cccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1 143883312 UIXXJEXTKDFCBD-HVETUWLQSA-N 445.523 4.325 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCN(S(C)(=O)=O)CC[C@@]43C)[C@@H]1CC=C2n1cncc1C#N 148731181 OZINNXZEQIXGMU-MWACGWALSA-N 442.629 4.120 0 1 IIAF CN(C)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1NC(=O)OCc1ccccc1 167502495 ZXFCEAAWPFYTSJ-UHFFFAOYSA-N 432.524 4.054 0 1 IIAF CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1Cl 225212638 MWAHJURQAOTPRQ-UHFFFAOYSA-N 432.369 4.278 0 1 IIAF O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1)c1nnc(Nc2ccc(F)cc2)o1 299847434 JMSZYMUOCQWBNJ-XFHMXUHZSA-N 440.431 4.227 0 1 IIAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 299881826 OSEINERHBUGWFS-QITFLQFDSA-N 441.524 4.028 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Cl)c(Cl)nc2[nH]1 586934977 DYNNYBPTVMAMEB-GFCCVEGCSA-N 431.370 4.037 0 1 IIAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cnc(N)cc4[nH]3)cc2)c(C)c1C 586951528 XGSOYCVXCGKOAL-UHFFFAOYSA-N 435.553 4.550 0 1 IIAF C[C@@H](c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1)n1cc(Cl)cn1 587082076 JPXNJJLHWRVSMO-NSHDSACASA-N 436.324 4.476 0 1 IIAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(Br)cc(C)c3[nH]2)cc1 587225038 MGPBBQMFPSMEKE-UHFFFAOYSA-N 431.290 4.132 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1cccc(S(C)(=O)=O)c1)[C@@H](C2)C3=O 587448652 KZICVJTXNBQLPF-OFVILXPXSA-N 434.513 4.098 0 1 IIAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1cccc(Cl)c1 587622056 VWSCODAICDQJDC-UHFFFAOYSA-N 432.661 4.478 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587665459 PSAOTLCSVCOPHS-UHFFFAOYSA-N 443.503 4.312 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(I)c[nH]2)N1 587731209 HWZMWCQIKGXCCH-JKYUHCHBSA-N 435.078 4.145 0 1 IIAF CCOC(=O)[C@]1(c2cc(F)cc(F)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587735149 WMXXFCSSOIGQAG-GIGQVBGESA-N 428.248 4.207 0 1 IIAF COC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 1857580590 OLNWJINXIKBGQW-NUNAXRQHSA-N 427.589 4.145 0 1 IIAF CCn1c([C@](O)(c2ccc(F)cc2F)c2ncccc2C)nc2ccc(CCCO)cc21 1857606039 OXGIVCSFTSKTNN-VWLOTQADSA-N 437.490 4.247 0 1 IIAF C[C@]1(O)CCN(Cc2ccncc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 2356314602 XGQFZNJHLSEAJH-FUDKSRODSA-N 441.984 4.293 0 1 IIAF CC(C)c1nn2ccccc2c1S(=O)(=O)c1ccc(OCCCNC(C)(C)C)cc1 1889734 SZKSPIJKBGKXQJ-UHFFFAOYSA-N 429.586 4.448 0 1 IIAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4cccnc4)C(=O)N23)cc1 12360858 DOSPQSGKPITNAV-VWNXMTODSA-N 438.487 4.050 0 1 IIAF Cc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cc(C(C)C)cccc1-2 13826247 DUYDXICLGPOYFY-UHFFFAOYSA-N 441.549 4.208 0 1 IIAF CCN(CC)CCC[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29467423 ZFVKZZQPKVTHKF-HXUWFJFHSA-N 449.599 4.289 0 1 IIAF CCOc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1 40953747 XETAJRIWKUYYBW-UHFFFAOYSA-N 429.564 4.088 0 1 IIAF O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1 95591669 XMKAGJLOYCZDDK-INIZCTEOSA-N 446.872 4.055 0 1 IIAF O=C(c1ccc(OC(F)(F)F)cc1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccccc1 103226407 WURIHODUDPKSRI-QHCPKHFHSA-N 438.405 4.398 0 1 IIAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)=CCCN3S(C)(=O)=O 149553606 GRNXSAGOHFXPSU-UHFFFAOYSA-N 428.485 4.172 0 1 IIAF CO[C@]12C=C[C@@]34C[C@@]1(C)C(c1ccccc1)=N[C@H]2[C@@]31CCN(C)[C@H]4Cc2ccc(O)cc21 169339111 DIWFHEYPDQRWTR-LSXSSXCESA-N 426.560 4.113 0 1 IIAF Cc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@H]3c3ccc(O)cc3)sc2c1 169689229 AVSFLBHYIZTNGY-RBUKOAKNSA-N 432.457 4.059 0 1 IIAF COc1ccc2c(c1)[C@]1(N=C(N)N3[C@H]1CCC[C@@H]3C(F)(F)F)C1(CCC(OC)CC1)C2 199087574 HSZTWTGIEKWAAA-RATLLNKZSA-N 437.506 4.136 0 1 IIAF NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(C=O)cc3)n21 223643856 DGAUZJLZJIGTFD-KRWDZBQOSA-N 443.425 4.167 0 1 IIAF CC(=O)N[C@@H](Cc1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccc(Br)cc1 586985164 KUJZLJCTASEKMU-LBPRGKRZSA-N 428.117 4.447 0 1 IIAF CC1=C(c2ccc3nc(-c4nc(Br)sc4C4CC4)[nH]c3c2)NNC(=O)C1 587012971 PJDOCAQTJMCEHJ-UHFFFAOYSA-N 430.331 4.082 0 1 IIAF COc1ccc(-c2nnc(-c3ccc4nc(-c5cc(N)cc(C(=O)O)c5)[nH]c4c3)o2)cc1 587249143 HVNULXGJKHEBNY-UHFFFAOYSA-N 427.420 4.236 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H](F)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587332873 DWDBKFSKNOWJMG-YYDVJCTNSA-N 431.435 4.218 0 1 IIAF C=CN1CC[C@H]([C@@]2(c3cc(OC)cc(OC)c3)CC(=O)c3ccc4c(c3O2)CCCC4)C1=O 587515294 RVOPMBSKLWXPAH-HOFKKMOUSA-N 447.531 4.435 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587742742 MGLDYOVEPNYTHZ-FIKIJFGZSA-N 449.320 4.255 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCCN2CCCC2=O)N1 587766982 PTLNKWQYVYFNPH-RCDICMHDSA-N 447.348 4.213 0 1 IIAF COc1ccc(-c2cnnc(-n3nc(-c4ccccc4C(F)(F)F)cc3OC)n2)cc1 587862563 CEWQWOKAFYJBQA-UHFFFAOYSA-N 427.386 4.427 0 1 IIAF O=Cc1cc2sc([C@H]3N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2s1 962631543 IJZDRRXEZOUQNI-LRDDRELGSA-N 427.425 4.362 0 1 IIAF FC(F)(F)c1cccc2c1[C@](c1ccccn1)(C1CCOCC1)NCC21CCOCC1 962948511 AJJZKALFYVZDKI-HSZRJFAPSA-N 432.486 4.422 0 1 IIAF CC(=O)Oc1ccccc1[C@]1(c2ccccc2C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963032788 SVMUHMKDHCVZTO-PPHZAIPVSA-N 426.516 4.266 0 1 IIAF CCC(=O)C[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795093 AZPGQLOWQURZCT-SANMLTNESA-N 448.519 4.037 0 1 IIAF N[C@H]1CC[C@@H]2CN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)C[C@H]12 1772569811 JASOGYNCKLULCT-JLSDUUJJSA-N 442.441 4.250 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@@H](NC[C@@H]1CCOC1)CC3 1772631749 LFEXCABSWQPGCF-RXVVDRJESA-N 445.588 4.143 0 1 IIAF CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)cc2)C1=O 1857549961 NXLHGKYJUGZMBL-MFOYZWKCSA-N 445.880 4.305 0 1 IIAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(NC(=O)c2ccccc2)cc1 1857761635 NIKSZZDAKLOMGG-QHCPKHFHSA-N 441.487 4.267 0 1 IIAF C[C@@H]1CC[C@]2(NC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2[C@H]1O 2356580016 NDRFXTSOOBKFGG-KCQFPESESA-N 429.645 4.258 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CN2 2356740585 UEWQNGMVYNREBE-FGHZTRLJSA-N 429.645 4.259 0 1 IIAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4055623 RMYQLZZGQMMEPP-IEBWSBKVSA-N 425.287 4.377 0 1 IIAF COc1ccc(CC(=O)Nc2ccc(N3CCC(NCc4ccncc4)CC3)cc2)cc1 12149013 FWGHZUUQMJEZSI-UHFFFAOYSA-N 430.552 4.030 0 1 IIAF CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O 26376242 ZBYHSVNCCUQLBT-XMMPIXPASA-N 441.575 4.445 0 1 IIAF COc1ccc([C@@H]2Sc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27746270 YUUOBLYWHSFXIT-UXHICEINSA-N 448.972 4.022 0 1 IIAF O=C(CCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1ccc(F)cc1F 28647133 WYNLOFNDLYJIQC-UHFFFAOYSA-N 428.310 4.418 0 1 IIAF CCCC[C@H](Oc1ccccc1)[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O 38908227 QVTDJHZRSXBPHR-AEPQEUHLSA-N 444.568 4.187 0 1 IIAF COc1ccccc1CN1C[C@]2(CC(C)(C)Oc3ccc(Br)cc32)OCC1=O 40848771 OLVWHMFDVSGFGX-QFIPXVFZSA-N 446.341 4.273 0 1 IIAF CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CCN(C)C 49066655 PUGUUFOAEUUJPC-FFVWILKPSA-N 434.646 4.255 0 1 IIAF O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccnc1 66123855 SXSXPQPLIRDCCH-RUZDIDTESA-N 434.923 4.381 0 1 IIAF O=C(N[C@@H](CC1CCCCC1)C(=O)NCCN1CCCc2ccccc21)c1ccccc1 82064809 GDQARUXMYOUIMG-DEOSSOPVSA-N 433.596 4.324 0 1 IIAF CC(C)=CC(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 85989721 BOMPXBBNKNYVGU-XZOQPEGZSA-N 428.481 4.472 0 1 IIAF biogenic CCCC[P@](=O)(O)C1=CC[C@@H](NC(=O)CCCCCNC(=O)c2ccccc2NC)C1 95589662 NDHABNODBKMRAK-GOSISDBHSA-N 449.532 4.252 0 1 IIAF CCOC(=O)CCCOc1ccc(-c2nc(N)nc3c2CCc2cc(OC)ccc2-3)cc1 96935150 AJTJGWQHYALTSC-UHFFFAOYSA-N 433.508 4.222 0 1 IIAF O=C(OCCCF)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C\I)c1)N2 101174737 CYHDCZGFQGQXJH-PIBFRYLISA-N 443.300 4.219 0 1 IIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1ccncc1 114097300 CJYQHCPTCHVBSW-GOSISDBHSA-N 445.991 4.307 0 1 IIAF O=C(c1ccccc1Br)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@H]2C1 116824852 ICKDQEFMYRCLNL-QZTJIDSGSA-N 449.352 4.115 0 1 IIAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cc(F)ccc2F)c2cc[nH]c2c1=O 146393883 KTYSSOFCJMDCDE-UHFFFAOYSA-N 430.432 4.008 0 1 IIAF CCCCO[C@H]1C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2[C@]1(C)OCCCC 299848110 DSNLCBAXISCKKS-PZJWPPBQSA-N 438.956 4.030 0 1 IIAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc3ncccc3c2[nH]1)c1ccc(F)cc1 587170433 BXOFSOLIMSHQJZ-NRFANRHFSA-N 432.480 4.318 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2c1 587243743 HTHZLBRVFBLBEV-BUHFOSPRSA-N 448.504 4.024 0 1 IIAF COc1ccc(Br)cc1[C@@]1(CCC(=O)O)CC(=O)c2cc(C)cc(N)c2O1 587378634 WKWMCXRDDYOQQS-HXUWFJFHSA-N 434.286 4.074 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H](c1ccco1)[C@@H]1C(=O)Oc3ccccc3C1=O)O2 587411865 LDBLTYSSMYBXCW-CGSPVCNISA-N 445.471 4.486 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(COc1ccc4c5c(c(=O)oc4c1C)CCC5)[C@@H](C2)C3=O 587451432 HQLKPMOBRWOQSI-AFMDSPMNSA-N 432.472 4.184 0 1 IIAF Cn1cc([C@@]2(c3ccccc3C(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C(=O)O 587512976 QRVVXIJFLRKJAX-AREMUKBSSA-N 445.471 4.209 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(OC(F)(F)F)ccc12 587553086 DRFUZQMLUMOHQM-LAUBAEHRSA-N 443.333 4.100 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN([C@H](C(=O)O)c3ccccc3)CC2)N1 587770220 RHAOQSBUUUSFLL-XOBRGWDASA-N 447.348 4.239 0 1 IIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](c2nc3ccccc3s2)(C(F)(F)F)N1 963228856 OKNNQFANSOHFEY-OXJNMPFZSA-N 429.423 4.249 0 1 IIAF Cc1c(NS(=O)(=O)c2ccc(CCCC3CCNCC3)cc2)c(CC(C)C)nn1C 1772581167 MCEPYCPGZCPZQP-UHFFFAOYSA-N 432.634 4.050 0 1 IIAF O=C(Nc1cccnc1)[C@@H]1CN(c2ccccc2)CC(=O)N1c1ccc2ccsc2c1 1772604294 QDJYDJPZYRSAOC-NRFANRHFSA-N 428.517 4.157 0 1 IIAF COc1ccc2c(OCc3nnc4sc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1 1857769724 QSQDGCAAGYYSAM-UHFFFAOYSA-N 443.410 4.406 0 1 IIAF CC(C)=CCCC(C)=CCCC(C)=CCO[C@@H]1OC[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]1O 2356605862 UGQQSVKXYJBPSA-UHRQBARKSA-N 436.589 4.378 0 1 IIAF CC1=C[C@H](CN(C)Cc2cccnc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356817771 DNFQSSGBDCPCTO-BHDDXSALSA-N 434.588 4.394 0 1 IIAF CCOC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356858230 SXNROIKPQUADKR-UGNSDGIISA-N 432.601 4.344 0 1 IIAF O=C(Nc1ccccc1Cl)c1cc([C@H]2CCCN(C(=O)c3cccc(O)c3)C2)on1 61907237 POJAUXSFALLYHP-HNNXBMFYSA-N 425.872 4.306 0 3 IIAF Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1 12031351 HPWOCKHELABSFZ-GOSISDBHSA-N 448.548 4.221 0 1 IIAF CCCCc1c(C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 13762972 BTCOKWCUDKSNMX-NVSKSXHLSA-N 434.580 4.070 0 1 IIAF CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Br)cc12 28520392 VCOQJPVSRODBSW-MRXNPFEDSA-N 448.386 4.368 0 1 IIAF CC(C)(C[C@](O)(Cc1cccc(O)c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1 28522470 IHUHWAUMFFURSJ-HHHXNRCGSA-N 445.515 4.343 0 1 IIAF CCCc1ccc2c(c1CCC(=O)O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28771011 VFIMJSXJZBVGRM-SFHVURJKSA-N 435.973 4.146 0 1 IIAF O=C1NCCc2ccc3c(c21)C[C@@H](N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 34841823 VJOZSFVCVHBZFS-OAQYLSRUSA-N 447.554 4.384 0 1 IIAF CC(C)C(=O)N(Cc1ccccn1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 36184778 HZLFDOONUFKNDV-UHFFFAOYSA-N 427.370 4.040 0 1 IIAF CCN1CC[C@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)C1 72176988 WPYFDDYWFOATMX-HNNXBMFYSA-N 433.371 4.450 0 1 IIAF CCN[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1 88260962 FAYUCAHTDVXZKE-UIOOFZCWSA-N 440.653 4.199 0 1 IIAF CC(C)CCN1Cc2cc(I)c(N)cc2N[C@@H](CC(C)C)C1=O 95582108 SWEGJTCAQKHEFP-KRWDZBQOSA-N 429.346 4.088 0 1 IIAF CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(Cc3ccccc3)cc1)C2 101283323 VXRUSMDGHLZODH-QTJGBDASSA-N 440.609 4.446 0 1 IIAF O=C(NCC1CCCC1)C1CCN(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166650097 CDFDRZCIZBKBII-UHFFFAOYSA-N 447.583 4.152 0 1 IIAF O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1cc2ccc(Cl)cc2[nH]1 169701527 IXDAYZORLBMSMZ-UHFFFAOYSA-N 435.915 4.079 0 1 IIAF O=C1c2nnc(-c3cccnc3)n2C[C@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 219212186 AKPHKNAJVQQHMO-MRXNPFEDSA-N 447.848 4.447 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)[C@@](CCCN1CCC(O)CC1)(c1ccccc1)C(=O)N2 219461578 ORTGZXFYFUAESO-HHHXNRCGSA-N 445.563 4.434 0 1 IIAF Cc1nc2ccccc2n1[C@H]1[C@@H]2CN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)C[C@@H]21 254085922 ABQNQYIWXKWYGD-DUOVIKOCSA-N 428.580 4.495 0 1 IIAF NC1=N[C@](c2cccc(-c3cncn3O)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 299853403 KDIACMZIPBTMNL-HSZRJFAPSA-N 435.409 4.270 0 1 IIAF Cc1ccc(-c2nnc(SCc3nc4c(C)c(Br)cnc4[nH]3)n2C)cc1 586965828 YZEMQGAOUDGIFE-UHFFFAOYSA-N 429.347 4.425 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc([C@H](N)N=O)cc3[nH]2)c1 587047861 AYFFVGBBWAZEIV-HEDKFQSOSA-N 440.891 4.331 0 1 IIAF CCOc1ccc([C@H]2Oc3ccccc3[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1 587456453 VMVZRRMBTNWXKT-WMBPSLEXSA-N 442.467 4.440 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)CC/C1=C/N(C)C 587477964 YLYIUUGOZLOMHA-GSQIGPBRSA-N 430.545 4.135 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(Br)cc12 587678659 COZRUDMQAIZZNC-CQLKUDPESA-N 440.110 4.081 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc(OC(F)(F)F)ccc12 587717770 GQUMITKWYJZAJK-RBHXEPJQSA-N 445.210 4.217 0 1 IIAF CCCCCN=c1c(OC)ccc2c(CC(=O)O)c3n(cc1-2)CCc1cc2c(cc1-3)OCO2 1772570485 KEAFPFXPQIDVSS-UHFFFAOYSA-N 448.519 4.271 0 1 IIAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccc(C)cc4)ncn3)cc2)ccn1 1772610332 QJTVIXGGYSWTGA-UHFFFAOYSA-N 439.475 4.251 0 1 IIAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@@H](C)C(=O)NC4CC4)cc3)C2)c1F 1772641073 SFNHVWJUFOJGLE-OXQOHEQNSA-N 426.536 4.082 0 1 IIAF COc1ccccc1C(=O)Nc1cccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c1 1857541347 ZZVWZUDVCVWWAO-UHFFFAOYSA-N 447.443 4.444 0 1 IIAF Cc1ccc(NC(=O)c2ncn(CC(=O)N[C@H](C)c3cccc4ccccc34)n2)cc1C 61945197 VHTAIEXFNGYZJW-GOSISDBHSA-N 427.508 4.178 0 3 IIAF COc1ccc([C@@H]2SCC(=O)N2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 1863297 PILBBIDXODAQND-WYRIXSBYSA-N 441.336 4.075 0 1 IIAF CC1(C)C(=O)[C@@H]2O[C@@H]2[C@@]2(C)[C@@H]1CC(=O)[C@@]1(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]21 3978280 WLKZRTPUMRBWMX-JIEXTXKTSA-N 438.520 4.198 0 1 IIAF in-vitro O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4081655 VCFMMUBJKICBLR-ZJOUEHCJSA-N 426.925 4.343 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NCCCOC 4153340 LKBKDBZXNYCABU-UKILVPOCSA-N 432.520 4.483 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296423 KIASOBAULKWKJP-OACQNMCBSA-N 438.330 4.291 0 1 IIAF CCCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OC)C1=O 15956062 RFJOVIMCFDDULZ-ATIYNZHBSA-N 445.563 4.442 0 1 IIAF biogenic c1ccc([C@H](c2ccncc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 26506502 NCLZFCSVWJXRJC-RUZDIDTESA-N 447.546 4.122 0 1 IIAF Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1 26772175 SXXXIGSAYLWYKZ-SHQCIBLASA-N 435.527 4.361 0 1 IIAF biogenic COc1cc2c(cc1OC)[C@@H](CN1CCN(c3cccc(C(F)(F)F)c3)CC1)OCC2 27889956 PEVWXJWNPJTIKL-JOCHJYFZSA-N 436.474 4.159 0 1 IIAF COC[C@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O 49785634 IRCQMVXFHDBQES-CYBMUJFWSA-N 435.258 4.196 0 1 IIAF CN1CCN(CCCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 66259230 INODXWLZQOPUDX-UHFFFAOYSA-N 440.632 4.183 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)NCC(C)(C)C)c(C)nn2-c2ccccc2)cc1 73142264 LXYSCROSLDLXCB-UHFFFAOYSA-N 440.569 4.066 0 1 IIAF COc1cc2nc(NCCCn3ccnc3)nc(NCCCc3ccccc3)c2cc1OC 82131661 GGIOKSJGCWERTK-UHFFFAOYSA-N 446.555 4.390 0 1 IIAF COCCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccco1 82142072 CWUUUKZCWAFHLL-UHFFFAOYSA-N 434.418 4.134 0 1 IIAF C=[S@](C)(=O)c1ccc(-c2cccn3nc(Nc4cccc(C5CCNCC5)c4)nc23)cc1 96169704 PBTGTIHMHGXVKF-JGCGQSQUSA-N 445.592 4.312 0 1 IIAF CCN(CC)Cc1cccc(-c2ccc(S(=O)(=O)Nc3c(C)nn(C)c3C)cc2)c1 117305009 TURIFYRGAGCFQB-UHFFFAOYSA-N 426.586 4.347 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N3CC(C(=O)O)C3)no2)cc1C#N 117408835 ABJWYYWQOWBHIB-NRFANRHFSA-N 444.491 4.066 0 1 IIAF C[C@H]1COC2(CCN(S(=O)(=O)c3cc(-c4ccccc4)cc(C(F)(F)F)c3)CC2)O1 169350170 FVPQZTVFDBOUBT-HNNXBMFYSA-N 441.471 4.289 0 1 IIAF COc1ncccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695331 JZIWNRVCAKYHMR-VQTJNVASSA-N 434.517 4.317 0 1 IIAF COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CC[C@H](N)CC5)c4n3)cnc2c1 261159896 QQQWALLKBNQXFJ-WGSAOQKQSA-N 432.524 4.223 0 1 IIAF Oc1nc(S)nc2[nH]c(-c3ccccc3OCc3ccc(Br)cc3)nc12 586998052 HDCQTOPSKFWKPJ-UHFFFAOYSA-N 429.299 4.356 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](O)c4ccccc4Cl)[nH]c3c2)cc1 587057530 AUJMTTFVBQJEGF-HXUWFJFHSA-N 443.912 4.107 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)[nH]c2c1 587197255 BRSXLFHTEOFXSG-GOSISDBHSA-N 438.594 4.157 0 1 IIAF C[C@@]1(c2ccc(NS(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369563 KPTAMAHKIAPHKZ-GGAORHGYSA-N 441.480 4.177 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCc4ccc(C(=O)O)cc4)c(OC)c1)[C@@H](C2)C3=O 587441759 HNZZYRFSLOVXGK-DFBJGRDBSA-N 446.455 4.470 0 1 IIAF COC1=COC(COc2ccc(SC)cc2)=C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587450998 HQMHFMPQOIAMEP-DVECYGJZSA-N 438.501 4.384 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587594525 OKRZAVPYTJRJQB-IATMXGELSA-N 430.456 4.375 0 1 IIAF O=C([C@H]1CCN1Cc1ccccc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656152 GRKGTGIHLDNUDA-JOCHJYFZSA-N 431.442 4.256 0 1 IIAF C[C@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)n1cc(Br)cn1 587656916 LNIOJAXAAJDQDQ-GFCCVEGCSA-N 441.260 4.063 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cncc(I)c2)N1 587733655 PGQLVUDPPHGFNU-GLEZIHRCSA-N 447.089 4.211 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(NCc3ccccc3)nc2)N1 587739343 ASEVVUFSWRFOGR-RNODOKPDSA-N 427.321 4.614 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(NC(=O)CCC(=O)O)c2)N1 587742312 KNZMXGKCWPKSOE-LAJNKCICSA-N 449.320 4.189 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587776709 YJEWDVFHLHBXPG-FCQHBODISA-N 425.342 4.205 0 1 IIAF CC(=O)Oc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC(C)=O 587813367 VIEKPJNQLBLWNM-CFMSYZGJSA-N 436.277 4.062 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](C(=O)C(=O)O)[C@H]1CC[C@@]2(C)C1(C)C 587830244 UVMBPQNFROFRGI-NLZSTORHSA-N 438.337 4.044 0 1 IIAF COc1ccc2c(c1)OC(=O)[C@@H](c1ccccc1)[C@@]21NCCc2c(OC)ccc(Cl)c21 963258681 PYCRZBBUSYYARH-RDGATRHJSA-N 435.907 4.449 0 1 IIAF CCCNC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(OC)cc2)CC1 1772590377 GDGOTMGYCCQBKO-UHFFFAOYSA-N 433.552 4.077 0 1 IIAF O=C(O)c1cn(C2CC2)c2cc(N3CCN(Sc4ccccc4)CC3)c(F)cc2c1=O 1772656213 JXCWVFLRXDEAIF-UHFFFAOYSA-N 439.512 4.003 0 1 IIAF CCOC(=O)[C@@H](C)n1cc(-c2cccc3c2C(=O)c2ccccc2[C@@]3(O)C(F)(F)F)cn1 1857575003 QGLASXHMGWAPAQ-DMZKTXOQSA-N 444.409 4.017 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H]([C@@H]2C[C@H]3CC[C@@H]4CCC[C@@]45CC[C@H]3[C@H]5N2)[C@]2(O)C[N@]12 2356370422 QIQRNBJDMZNOOL-OVGBKUOTSA-N 434.624 4.332 0 1 IIAF C[C@H](CCO)CC[C@H]1[C@@]2(C)CCC[C@@](C)(COC(=O)CCC(=O)O)[C@H]2CC[C@@]1(C)O 2356703576 KKFOXGDCQYTVQD-XQYOHNASSA-N 426.594 4.167 0 1 IIAF CCCCNC(=O)[C@@H](C(C)=O)N(Cc1ccco1)C(=O)Cc1ccc(Cl)cc1Cl 205861164 YWIJALKENQVSOL-HXUWFJFHSA-N 439.339 4.032 0 3 IIAF N=C(NCCCc1c[nH]cn1)NCC[C@@H](c1ccc(C(F)(F)F)cc1)c1ccccn1 13816163 RDKPIVNTLCLZFP-IBGZPJMESA-N 430.478 4.092 0 1 IIAF OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)n3)o2)CCNCC1 27109986 PAMFVTMRLSXPFM-UHFFFAOYSA-N 437.519 4.253 0 1 IIAF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2oc3ccccc3c2c1 27725030 XDOAIHGEJMOGJF-HXUWFJFHSA-N 434.473 4.042 0 1 IIAF CC(C)C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(-n2ccccc2=O)cc1 28393934 XPAHBZCRFFKYLP-QGZVFWFLSA-N 443.956 4.336 0 1 IIAF CCc1ncnc(N[C@@H](C)c2ccc(OC(=O)N(C)CCCN(C)C(C)=O)cc2)c1Cl 28887773 BIJISXGAJSDIJO-HNNXBMFYSA-N 447.967 4.165 0 1 IIAF O=C(c1ccc(OCC(F)(F)F)nc1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 71330364 IFOCTOUIVAZJJR-XQBPLPMBSA-N 434.458 4.315 0 1 IIAF CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCCCN(C)C 82082558 JLHJYRPCRSKHLI-GOSISDBHSA-N 437.993 4.103 0 1 IIAF Cc1ccc(-c2cc(CN(Cc3ccccc3)[C@H](Cc3ccc(O)cc3)C(N)=O)no2)cc1 84462335 YVTUEMVUIMQXEL-RUZDIDTESA-N 441.531 4.454 0 1 IIAF COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3Cc2ccccc2Cl)cc1 95893839 MDESSDSBIDGWHF-ISJGIBHGSA-N 448.950 4.338 0 1 IIAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC)c(OC)cc2[C@H](c2ccccc2)N1 147767943 PSEOJRNRVYUGFW-BJKOFHAPSA-N 430.614 4.220 0 1 IIAF CCOc1cc(-c2ccc(N3CCNCC3)cc2)nc2c1c(CC)nn2-c1ccccc1 165062292 VCHKXXSGERRFPZ-UHFFFAOYSA-N 427.552 4.458 0 1 IIAF CC[C@@H](O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 169021810 XJWLBKKTJHDHSX-BAGYTPMASA-N 428.617 4.027 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)cc12 587036985 CNKWIDCXYRCCQJ-GFCCVEGCSA-N 445.552 4.142 0 1 IIAF CCOC(=O)[C@@H]1C[C@@H]2c3c(nc4c(C)ccc5c4c3-c3ccccc3C5=O)CC[C@@H]2CN1 587095894 COINDQZXSOCMSB-JJXUHFIVSA-N 426.516 4.326 0 1 IIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(C)c4[nH]2)cn3C2CC2)CC1 587173257 WVXHZFCMAVBOPG-UHFFFAOYSA-N 445.542 4.469 0 1 IIAF COc1cc(-c2nc3ccc(F)c(Br)c3[nH]2)ccc1OCC(=O)NC(C)C 587223146 MIPPVNAFYOYQIY-UHFFFAOYSA-N 436.281 4.044 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)cc(F)c3[nH]2)CCC(=O)CC1 587234608 RMOPZHXYGUINFH-UHFFFAOYSA-N 426.286 4.328 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCN(Cc4ccccc4)CC3)nc1)O2 587398822 IHHQLWAGVOJSTN-DEOSSOPVSA-N 428.536 4.001 0 1 IIAF N[C@@H](Cc1ccc([C@@]2(c3ccccc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)C(=O)O 587508895 GBEGKVZEGRGOGM-CUBQBAPOSA-N 441.527 4.429 0 1 IIAF COc1ccccc1O[C@H](C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656498 LURAPHFIEKOGSN-CQSZACIVSA-N 436.414 4.458 0 1 IIAF CCOc1ccc(-c2nn(C(=O)CCn3cc(C)cn3)c(=O)c3ccccc23)cc1OCC 587669721 NBDDVCRZQZUUCD-UHFFFAOYSA-N 446.507 4.096 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CCCN(c2ncccn2)C1 587866059 CNTCTSMZCWAKIQ-MRXNPFEDSA-N 445.445 4.314 0 1 IIAF C[C@]1(Cn2nc(C(F)(F)F)cc2C2CC2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964108 JIKBCVLSJGRMNJ-KPZWWZAWSA-N 449.807 4.225 0 1 IIAF O=C(C[C@@]1(c2ccco2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)c1ccccc1O 962967725 BWDSICURHFKNQT-NYHFZMIOSA-N 447.821 4.032 0 1 IIAF Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(F)c5)CC4)cc3)c12 1772593331 DEMGLABBZSLUOH-UHFFFAOYSA-N 447.445 4.448 0 1 IIAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@H]1OC[C@@H](C(C)(C)C)O1 1772615104 XDTHTVWRJCHZCK-AOMKIAJQSA-N 446.548 4.009 0 1 IIAF Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CN(CC(F)(F)F)CC3)cn1 1772640533 ICKPROJHWZPXBO-HWKANZROSA-N 441.457 4.054 0 1 IIAF C[C@@H](c1cc(-c2cc(F)ccc2F)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772640796 ZYYFTOUUAWAYAI-LAJNKCICSA-N 432.377 4.181 0 1 IIAF Cc1c(CN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1 1857637014 KASDTXOUSYBOPY-UHFFFAOYSA-N 426.520 4.136 0 1 IIAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356317116 QJIWGCLGOHMODP-ARNLJNQMSA-N 449.595 4.138 0 1 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 772445 NKMLLXHMZVTNNF-MJGOQNOKSA-N 439.314 4.359 0 1 IIAF CCCN(CCC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1c[nH]c2ccccc12 2499033 XHXTWARZWZZRGS-DQEYMECFSA-N 446.595 4.317 0 1 IIAF CN1C[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@@H]21 27621332 WOGXTMUXAKBBQQ-RBZQAINGSA-N 426.513 4.395 0 1 IIAF Cc1noc(C)c1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1 49047760 MCYVQVBLGCFWKE-INIZCTEOSA-N 442.519 4.426 0 1 IIAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2F)C1)N1CCCC1 72177902 QVPUWQGLNOQOLC-UZUQRXQVSA-N 444.510 4.401 0 1 IIAF NS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccccc3c2)cc1 84671981 SHFRIBCICOIRJY-UHFFFAOYSA-N 432.427 4.327 0 1 IIAF COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1cc2c(c(C(C)=O)c1O)OC(C)(C)C=C2 85511974 NVHLTTSFYTZLAN-UHFFFAOYSA-N 426.465 4.301 0 1 IIAF biogenic,in-vitro O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)Nc1ccc(Cl)cc1 95597770 YZIQSVWQBQWOAY-UHFFFAOYSA-N 430.867 4.148 0 1 IIAF CC[C@H](Nc1nc(NCc2ccc(C(F)(F)F)nc2)c2ncn(C(C)C)c2n1)[C@@H](C)O 96177798 YFCGHMHGBHKLKH-OCCSQVGLSA-N 437.470 4.004 0 1 IIAF COc1cc(NS(=O)(=O)Cc2cccc(C(F)(F)F)c2)ccc1-n1cnc(Cl)c1 103235421 MGBAZWYXZGDKAN-UHFFFAOYSA-N 445.850 4.495 0 1 IIAF CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N1CCC(F)(F)CC1 117677775 OQGIUZADBRQLNO-HNNXBMFYSA-N 441.544 4.146 0 1 IIAF Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)NC2CCOCC2)cn1 141428216 XQHRCBXORFSYSR-UHFFFAOYSA-N 427.888 4.186 0 1 IIAF COc1ncccc1[C@H]1[C@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695861 QCWKXUNELBCBBI-VXKWHMMOSA-N 432.476 4.239 0 1 IIAF CCc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1c(C)cc(C)cc1C 198919648 VIZLJRKNMSCNCX-UHFFFAOYSA-N 429.567 4.252 0 1 IIAF Cc1noc(-c2ccc3c(c2)C(c2ccc(Cl)cc2)=N[C@@H](CC(N)=O)c2onc(C)c2-3)n1 210666652 WCRHTTOLZCZSGY-SFHVURJKSA-N 447.882 4.429 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)[C@](CCCN1CCC(O)CC1)(c1ccccc1)C(=O)N2 219461658 ORTGZXFYFUAESO-MHZLTWQESA-N 445.563 4.434 0 1 IIAF O=C(O)c1cc(-c2cc(Br)ccn2)nc(-c2cc(Br)ccn2)c1 238809064 IHCAVFKKVVFFBI-UHFFFAOYSA-N 435.075 4.429 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc3nc(C)ccc3c2[nH]1 586939177 YKYWPKLRNDNGHW-LJQANCHMSA-N 426.567 4.192 0 1 IIAF Brc1cc(/C=C\c2nc3cncc(Br)c3[nH]2)cc2c1OCCO2 587000840 SEHBAWIDWNGSSL-UPHRSURJSA-N 437.091 4.425 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cc4nc(O)[nH]c4cc3[nH]1)N2 587032319 SSKRKTOVRDJECG-VYJZUSIPSA-N 426.527 4.272 0 1 IIAF Cc1nc(O)c(I)cc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587507034 QKADVEIADSZHOK-HXUWFJFHSA-N 449.288 4.460 0 1 IIAF COc1cc2c(cc1OC)C(=O)N(c1c(C)[nH]c3c(C(=O)O)cccc13)/C(=C\Cl)N2 587638826 RAAHJNQPGQGDPP-MFOYZWKCSA-N 427.844 4.302 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C2/SCC(=O)N2C)(C(C)(C)C)N1 587859402 WNKRXODAOWVJIF-YIPFIKLTSA-N 427.383 4.410 0 1 IIAF CCOC(=O)CCCCC[C@@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963513262 ZXTOWIRHTPSBEZ-CPJSRVTESA-N 443.515 4.196 0 1 IIAF COc1cccc(N(C(=O)NC[C@H]2CC[C@H](COCC(=O)O)CC2)c2ccccc2)c1 1772653074 ZPTXUMQKAFTPRD-WGSAOQKQSA-N 426.513 4.451 0 1 IIAF Cc1c([C@@H](N2CCC(C(F)(F)F)CC2)C(F)(F)F)cnn1-c1nc(O)c2c(n1)CCC2 1857605422 MDDXRNQNKLBVBU-OAHLLOKOSA-N 449.399 4.043 0 1 IIAF Cc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1 36382421 XBDZXJWGPSFRSW-QFIPXVFZSA-N 427.552 4.345 0 3 IIAF COc1cc(NC(=O)c2cc(-c3ccc(F)cc3OC(C)C)[nH]n2)cc(OC)c1OC 61905967 PHRWDVPTRTUPBD-UHFFFAOYSA-N 429.448 4.281 0 3 IIAF O=c1c(-c2cccnc2)nc2ccccc2n1[C@H](c1ccccn1)c1nc2ccccc2[nH]1 95604024 XIQWOOBWCMRUPK-XMMPIXPASA-N 430.471 4.368 0 3 IIAF COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)c(OC)c1 19631959 IWVDPLLOKQNAKK-JOCHJYFZSA-N 440.540 4.007 0 1 IIAF CC(C)N1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1 40862369 RZSRDRPXXPEKAN-UHFFFAOYSA-N 435.549 4.344 0 1 IIAF O=C(Cc1cccc(F)c1)NCc1ccc(-c2nc(C(=O)N3CCCCC3)cs2)cc1 64446545 MRQUEGIOWWLUMN-UHFFFAOYSA-N 437.540 4.434 0 1 IIAF CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCc1ccccn1 82082580 WCVBVHDHMQZQAN-LJQANCHMSA-N 443.956 4.399 0 1 IIAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82143266 MXEWQQLNPRBLRN-UHFFFAOYSA-N 442.560 4.252 0 1 IIAF Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnc4ccccn34)n2)cc1 95593781 YPQLIUUIFIBXNV-UHFFFAOYSA-N 435.491 4.238 0 1 IIAF C/C=C(/C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)[C@@H](C)CC 95620741 OQNKRWQPITVLBZ-QHGZKCPCSA-N 428.481 4.472 0 1 IIAF in-man O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2Cc3n[nH]cc3[C@H]1c1cc(F)c(F)cc12 96906466 XYRXKBBOJKFRBK-QZTJIDSGSA-N 441.381 4.098 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccccc1F 104581527 AIVCABLQMMXQNQ-WLZREVJRSA-N 430.564 4.017 0 1 IIAF NC(=O)c1cc(-c2ccc(Cl)cc2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12 113208265 DTYMNUUFPNDICI-UHFFFAOYSA-N 433.895 4.213 0 1 IIAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)cn5)cc4=O)cc31)CCNCC2 115009072 XSWIQCFYKNJHLI-UHFFFAOYSA-N 438.453 4.098 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(c3ccc(Cl)cc3F)C2)n1C 169362253 MDHNTQJUKKBCMM-LHSJRXKWSA-N 447.967 4.327 0 1 IIAF COCc1ncccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1 169695361 XKJJXLWTHLAQBT-FGZHOGPDSA-N 448.544 4.455 0 1 IIAF COc1cc(Cl)cc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)O2)C2(CCC(OC)CC2)C3)c1 169700335 CQATWEDKZUQSBB-PBSMCPNCSA-N 441.959 4.492 0 1 IIAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)F)n1)c1cnn(-c2ccc(Cl)cc2)c1 221917330 YFWQMXWNYLZFPV-BWACUDIHSA-N 448.861 4.311 0 1 IIAF Cc1cccc(N2CCN(c3ccc4nc(O)c(Cc5ccccc5)nc4n3)C[C@H]2C)c1 299883140 QVUKANMJIFBIGY-LJQANCHMSA-N 425.536 4.345 0 1 IIAF CC(=O)Nc1ccc(NC(=O)Cc2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586988043 WNLLDOORJVNRSE-UHFFFAOYSA-N 437.455 4.291 0 1 IIAF NS(=O)(=O)c1ccc2[nH]c(-c3ccc(COc4cccc(Cl)c4Cl)o3)nc2c1 587054894 DAMVMSRVIMQTKX-UHFFFAOYSA-N 438.292 4.356 0 1 IIAF CCS(=O)(=O)c1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1 587116214 UMPVYUUZYDRXBP-UHFFFAOYSA-N 434.237 4.200 0 1 IIAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2c(F)cnc(Cl)c2[nH]1 587167016 DWKJXYMLZOPMCL-UHFFFAOYSA-N 426.857 4.419 0 1 IIAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc3c(cc2[nH]1)OCCCO3 587180024 CAVPZNJWXNGFSQ-SNVBAGLBSA-N 438.269 4.163 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1c(-c3cccc(F)c3)nn3cc[nH]c(=O)c13)CC2=O 587466364 KTGOWBNBSFIICK-IBGZPJMESA-N 433.439 4.193 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cn2cc(C(F)(F)F)ccc2=O)N1 587723239 WAGQKKXYFGXTFY-QGHHPUGFSA-N 433.243 4.218 0 1 IIAF COc1ccc(CCCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1OC 587926379 YKIGWZPQURGYFK-UHFFFAOYSA-N 428.432 4.049 0 1 IIAF COc1cccc(COc2ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)cc2OC)c1 962916875 XNCRCWBPAANINX-URXFXBBRSA-N 437.467 4.110 0 1 IIAF Cc1ccn2c([C@@]3(c4ccc(Cl)cc4)N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)cnc2c1 963486980 ANJMZMDLEPQLOY-UQBPGWFLSA-N 447.922 4.201 0 1 IIAF CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(F)c(C(F)(F)F)n3)C2)cc1 1772653640 JJYKHNXGDQNPLV-CZUORRHYSA-N 425.426 4.137 0 1 IIAF C/C=C/C(=O)Nc1cc2c(N3CCCc4ccccc43)ncnc2cc1O[C@@H]1CCOC1 1857643551 JIMNVOPUFNTBMJ-OBNPVOHOSA-N 430.508 4.396 0 1 IIAF CC(C)CC=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(CO)[C@H]3CC[C@]21C 2356422911 XPIRDPBGJFQGRI-GLUIWETMSA-N 432.645 4.223 0 1 IIAF COc1cc([C@@H]2Oc3c(c4c(c5c3CCCO5)-c3ccc(O)cc3CC4)C[C@@H]2O)ccc1O 2356712335 ZIYUVVVNOTYOQG-DHLKQENFSA-N 446.499 4.234 0 1 IIAF CC(C)CN[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccc(-c3ccccc3)cc2)n1 2356843581 NNLMHEABEOKNPO-ZKGSSEMHSA-N 430.552 4.003 0 1 IIAF Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccccc2)c1 13813898 YJILZUDFTTVEEA-ISKFKSNPSA-N 425.488 4.351 0 3 IIAF aggregator COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1 36388486 CVEGQYSDLHLYGN-MAUKXSAKSA-N 438.446 4.354 0 3 IIAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](CO)[C@H](C)CC)cc1 4208012 YGQQYLYVEICUHL-ZARRYTOOSA-N 444.959 4.354 0 1 IIAF COc1cccc(Nc2ncnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c23)c1 4760976 YOTXEOMTOYIGHL-UHFFFAOYSA-N 432.571 4.173 0 1 IIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@H]1CN(C)CCO1 8662768 QMONPAAOIIDBIL-CQSZACIVSA-N 449.338 4.398 0 1 IIAF CN1C(O)=C(C(=O)Nc2ccccc2Cl)c2cc(Cl)c(Cl)cc2S1(=O)=O 13605547 PBLKJABZHVUYNK-UHFFFAOYSA-N 433.700 4.146 0 1 IIAF Cc1c(CC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 15953591 DMTLUCXYIKQEPL-LJQANCHMSA-N 439.508 4.193 0 1 IIAF biogenic CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)NCCc3ccncc3)cc2)c1 28822780 KQZORFFPGQAIKO-UHFFFAOYSA-N 440.503 4.258 0 1 IIAF COc1cc2ncnc(N3CC[C@@H](Oc4ccccc4OC(F)(F)F)C3)c2cc1OC 29123955 IEQOYZRPRRCNMO-CYBMUJFWSA-N 435.402 4.203 0 1 IIAF COc1cc(Br)c2c(c1)OCCN2c1nc(Cl)cn([C@H](C)C2CC2)c1=O 43018710 PDBXRZXKMFTCOH-SNVBAGLBSA-N 440.725 4.169 0 1 IIAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@@H]1c1cccc(C(F)(F)F)c1 49035527 YTLDKYRSLDUIMH-HZPDHXFCSA-N 435.833 4.142 0 1 IIAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(F)cc3)[C@@H](c3ccncc3)[C@@H]1C2 72176939 XRHIPCLSSPRMOI-XXBNENTESA-N 432.455 4.403 0 1 IIAF O=C(C[C@H](c1ccc(Cl)cc1)C(C(=O)O)C(=O)O)c1ccc(Br)cc1 95575192 NUDJHKMVMBFMOI-CQSZACIVSA-N 425.662 4.245 0 1 IIAF O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2cccn2)c2ccccc12 95593576 HLYAIGAXCZJANZ-UHFFFAOYSA-N 439.519 4.262 0 1 IIAF COc1ccc(OC)c([C@H]2N[C@@H](c3cc(OC)ccc3OC)[C@@H]3CC(C)C[C@@H]2C3=O)c1 169578759 ZUGNOPUJWKBNCS-VDOQVZJISA-N 425.525 4.338 0 1 IIAF CC[C@H](C)NC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(SC)cc1 252033560 ZTSLQEXDPNWZOK-RWGOJESNSA-N 442.581 4.251 0 1 IIAF O=C1N[C@H](Cc2ccccc2)[C@H](O)[C@H](CCc2ccccc2)N1Cc1ccc2cn[nH]c2c1 299848287 WOPZHLIQUJZXKB-ZNZIZOMTSA-N 440.547 4.062 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc2c1 587040291 GVQNWPVOWQNUPN-HZPDHXFCSA-N 432.343 4.058 0 1 IIAF CCOC(=O)C[C@@H](Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)C(=O)OCC 587096585 FEIAQRQPPDUTLQ-MRXNPFEDSA-N 431.488 4.430 0 1 IIAF CN(C)C(=O)COc1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587341832 YTKZZQQOAVHBEZ-AHWVRZQESA-N 449.478 4.273 0 1 IIAF CCOC(=O)[C@@H]1CCSCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587374512 OXUYRNSKEAVJKV-LEDOBFOHSA-N 430.497 4.335 0 1 IIAF C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2c(O)nc(O)nc2n1 587562265 ULLQOACLHZWIQM-SKAKDDJJSA-N 449.551 4.310 0 1 IIAF C[C@]1(c2ccccc2NC(=O)CCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577022 IZAWUVSWQXKYAQ-RCZVLFRGSA-N 447.443 4.073 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CC2(F)F)N1 587722936 UPXKAGFNZDZFNG-BMLIUANNSA-N 435.284 4.204 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3C[C@H]2CN3C(=O)OC(C)(C)C)N1 587766146 FQPNBDYYADZDLE-GAVQZSGMSA-N 425.342 4.347 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)N1 587777010 YJEWDVFHLHBXPG-PHDHYAMOSA-N 425.342 4.205 0 1 IIAF CN1CCc2c(Br)cccc2[C@]12C=CN(c1cccc(Cl)c1)N=C2C(=O)O 963269348 INQYTJNPSNJANE-FQEVSTJZSA-N 446.732 4.260 0 1 IIAF C=CC(=O)Nc1ccccc1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1 1772594351 XAHULVPUYSIBDC-UHFFFAOYSA-N 442.422 4.219 0 1 IIAF CC1(C)[C@H](CNc2cc(F)ccc2OC(F)(F)F)[C@H]1c1ccc(S(N)(=O)=O)cc1 1857547551 DLZNSHQOYKQFMB-RHSMWYFYSA-N 432.439 4.223 0 1 IIAF O=C(O)C[C@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(F)c1 1857598411 ZXOXNDAOKAWEEQ-NRFANRHFSA-N 436.487 4.223 0 1 IIAF COc1cccc2nc(C[C@@H]3CN(C(=O)c4ccc(Cl)cc4)CC[C@H]3CC(=O)O)[nH]c12 2356303383 SQCQGICMUORNLS-JKSUJKDBSA-N 441.915 4.021 0 1 IIAF C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@H](C)c4nc(NC(=O)COc5ccccc5)sc4C[C@@]3(C)CC[C@H]12 2356313538 HCTMQPXXQRGVFJ-SIWWNLQDSA-N 440.565 4.414 0 1 IIAF CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@@]1(OC(C)=O)[C@@H]2[C@@]1(C)CCC2=C(CCCC2(C)C)[C@@H]1C 2356468052 PDURMANURHSGCI-JEHSZPMZSA-N 434.529 4.040 0 1 IIAF C[C@@H](C=C[C@@H](C)[C@H](C)CO)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356716438 MLGXWUJUDAONDC-LZSITUOXSA-N 446.672 4.469 0 1 IIAF CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)NC(=O)N1CCCCCC(=O)O 8607796 NCNDUZOPVGJMHG-HSZRJFAPSA-N 436.508 4.415 0 3 IIAF Nc1nc2c(Br)ccc(Br)c2cc1C(=O)NCCc1ccccc1 95604280 BYKWRIJCAGERJU-UHFFFAOYSA-N 449.146 4.315 0 3 IIAF COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@@H]1c1cccc(F)c1 199728198 VSFAZFDPIMNZQF-GOSISDBHSA-N 449.345 4.467 0 3 IIAF COc1ccc(N2CC=C(c3ccc(OC)c(OCCN4CCCCC4)c3)C2=O)cc1F 3987187 SBJQPCICDMXOFJ-UHFFFAOYSA-N 440.515 4.138 0 1 IIAF CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1[C@H]2CC[C@@H]1CC(c1ccccc1)C2 13489949 CLTPFVNAEJQVFD-AAZCMCCISA-N 447.623 4.169 0 1 IIAF Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)c(Cl)c3)ncc12 13641542 XZYIYZYWEWKEQK-UHFFFAOYSA-N 438.963 4.022 0 1 IIAF COc1ccc(CN(CCN2CCN(CCCc3ccccc3)CC2)c2ccccn2)cc1 22925655 MRYOBMPKEQQIMU-UHFFFAOYSA-N 444.623 4.347 0 1 IIAF O=C(Oc1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27991476 PAFGFQNQBKRIDU-HSZRJFAPSA-N 434.927 4.135 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc(C)c2)[C@]12C(=O)Nc1ccccc12 34479355 VUTGIDDNIWEICT-UMFSSWHCSA-N 428.488 4.310 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCCNc1ccnc2cc(Cl)ccc12 40392802 OPQRWGFIPADHTJ-IBGZPJMESA-N 432.952 4.206 0 1 IIAF Cn1c(=O)n([C@@H]2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21 71318604 ISRSUPSGMWOLAG-GOSISDBHSA-N 425.492 4.385 0 1 IIAF CCCCNc1ncc(C(=O)N2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144057 JVFVFIQJSFSKHH-UHFFFAOYSA-N 428.533 4.008 0 1 IIAF Cc1cc(C)c(CNC(=O)c2cc(-c3cnn(C)c3)cc(N(C)C3CCCC3)c2C)c(=O)[nH]1 98185983 SBXWMBFCDCQRBI-UHFFFAOYSA-N 447.583 4.009 0 1 IIAF COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3c4ccccc4nc-3c2O)cc1 100705366 WBFWCTRYDTVTHS-UHFFFAOYSA-N 448.548 4.344 0 1 IIAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@@H]2c2cccc(Cl)c2)c1 103185135 XSAAIZAQHZBPRH-QGZVFWFLSA-N 441.734 4.030 0 1 IIAF C[C@H](CCCC1COC1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 139584341 UHVWHYLAKWRVGN-BBBUMGABSA-N 434.661 4.401 0 1 IIAF Fc1ccc(F)c(CN2CCN(c3nc4cc(F)c(F)cc4nc3NC3CC3)CC2)c1 144574591 OBWKYLWUQRWNBW-UHFFFAOYSA-N 431.437 4.083 0 1 IIAF CCC(C)(C)NC(=O)c1coc([C@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169366866 SKCVVIVPLRIUJX-RJJVWVDVSA-N 440.540 4.114 0 1 IIAF O=C(NCCc1ccccc1)C1=CC[C@]23CCN(CC4CC4)C[C@]2(C1)Cc1ccc(O)cc13 169727656 NTHJVYXPTLUAPN-FQLXRVMXSA-N 442.603 4.367 0 1 IIAF C[C@H]1CC[C@@]2(NC1)O[C@H]1[C@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255208768 FBBNBCYJERUAGT-HXPMRYEVSA-N 431.661 4.338 0 1 IIAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 299881824 OSEINERHBUGWFS-FLCXBWQASA-N 441.524 4.028 0 1 IIAF CCOC(=O)Cc1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1 587018467 CPXVEYQAJMPKRC-UHFFFAOYSA-N 435.505 4.154 0 1 IIAF FC(F)(F)c1ccn(Cc2cc(-c3nc4c(Cl)ncc(Br)c4[nH]3)no2)n1 587118136 JMRYAUGLWLNUGG-UHFFFAOYSA-N 447.602 4.292 0 1 IIAF COC(=O)c1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1OC 587182092 DWOWWWGYNNJITR-UHFFFAOYSA-N 442.640 4.283 0 1 IIAF O=C(c1cccc(COCC(F)(F)C(F)F)c1)n1ncc2ccc(Cl)cc2c1=O 587652139 XAULCVPUGVVWIY-UHFFFAOYSA-N 428.769 4.155 0 1 IIAF Cn1c(CC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)nc2ccccc21 587656318 JUPXSCSQSIORNH-UHFFFAOYSA-N 430.414 4.111 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc(C(F)(F)F)ccc12 587711512 HIBMHUZUUAADOR-CQLKUDPESA-N 429.211 4.337 0 1 IIAF CCOC(=O)[C@]1(c2c[nH]c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802527 MNDGGWOEXZPWFJ-GTJPDFRWSA-N 431.305 4.410 0 1 IIAF COc1cc(OC)c([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1Br 962623649 LLNXMHVVFAYXSF-LAJNKCICSA-N 436.346 4.449 0 1 IIAF NC[C@@]1(c2ccc(-c3ccccc3)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962995760 OSGWPJQREFQTIN-CVDCTZTESA-N 428.866 4.086 0 1 IIAF Cc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@]2(C)Nc2cnc(C(F)(F)F)cn2)n1 1772629381 HOGCJGWOKMWHMI-YWZLYKJASA-N 446.433 4.007 0 1 IIAF COc1cc(C(=O)c2nc(=Nc3ccccc3C)[nH]c3ccsc23)cc(OC)c1OC 1857603951 VWKICPFOLCNTFZ-UHFFFAOYSA-N 435.505 4.422 0 1 IIAF COc1cc2ncnc(Oc3ccc(NC(=O)Cc4cn(C(C)C)cn4)cc3)c2cc1OC 1857645610 PMVMLKGEXZKOGM-UHFFFAOYSA-N 447.495 4.398 0 1 IIAF CC1=C([C@H](C)C(=O)NCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 1857750714 KGROSYIMVACOQC-YTSUJCFJSA-N 440.584 4.205 0 1 IIAF COc1cc(C=c2c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc(OC)c1OC 254016379 IZKBGCJSOKHDCX-UHFFFAOYSA-N 425.508 4.158 0 3 IIAF CC(C)(CO)CNC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1F 775825 GODXCWLXHIIXRO-UHFFFAOYSA-N 427.314 4.289 0 1 IIAF Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1 4166868 KYFVLVBNPSBBRN-DFBJGRDBSA-N 440.540 4.454 0 1 IIAF CCn1nc(C)c2c(-c3ccccc3)cc(=O)n([C@H](C)C(=O)NCc3ccccc3OC)c21 8605325 JMBYGABGBVKOIX-GOSISDBHSA-N 444.535 4.079 0 1 IIAF CC(C)OC(=O)c1cc(CNc2ccccc2)cn1S(=O)(=O)c1cc(Cl)ccc1N 13558265 LPNZIIYWPPYQJW-UHFFFAOYSA-N 447.944 4.138 0 1 IIAF CSCC[C@H](NC(=O)c1ccc(CNc2cccnc2)cc1-c1ccccc1)C(=O)O 13781614 JTCMVYSMLZJQND-QFIPXVFZSA-N 435.549 4.297 0 1 IIAF COc1ccc(/C=C2\OC(=O)[C@@H](Cc3cc(Cl)c4c(c3)OCO4)[C@@]2(O)C(C)C)cc1 18206718 YYPUQBCQRSMSKU-VRMVTWDLSA-N 430.884 4.221 0 1 IIAF O=C(NCCCN1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-c2nnco2)c1 29394661 KFPIFLHWICOLPS-IBGZPJMESA-N 437.519 4.342 0 1 IIAF O=C(CSc1nc(-c2ccc(S(=O)(=O)c3ccccc3)cc2)n[nH]1)c1ccccc1 49052603 NMFWHHNKUVPQKB-UHFFFAOYSA-N 435.530 4.280 0 1 IIAF O[C@H]1CN(C2COC(c3ccccc3)OC2)CCc2cc(OCc3ccccc3)ccc21 64559928 UVDMQAIODUGIPH-YJPOWDFOSA-N 431.532 4.271 0 1 IIAF COc1cc2nc(NCCCOC(C)C)nc(NCCc3ccc(O)cc3)c2cc1OC 82128208 ATVMORLDPLDRJT-UHFFFAOYSA-N 440.544 4.234 0 1 IIAF COc1ccc(-n2c(OCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1 95584290 VSFKAXIDFBWQGK-UHFFFAOYSA-N 440.463 4.275 0 1 IIAF C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)C[C@@H](C)N1 95598503 PMWRLBPISUWANW-KDURUIRLSA-N 432.543 4.347 0 1 IIAF O=C(C1CCCCC1)N1[C@@H](CO)[C@@H](c2ccccc2)C12CN(Cc1cccc(Cl)c1)C2 95794856 ZJRQKFBPAQNBLS-BJKOFHAPSA-N 438.999 4.462 0 1 IIAF CC(C)(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1C1CCCCC1 101038234 NIGUVNQCVHTENB-IBGZPJMESA-N 445.585 4.239 0 1 IIAF COC[C@H](CCOC(=O)c1ccccc1)C[C@@H](O)[C@@]12CCC[C@@H]3C[C@@](OC)(CC[C@]31C)O2 101266384 AIYMXAOXYMWXLG-AKCGAEGASA-N 446.584 4.349 0 1 IIAF CC(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccc(S(C)(=O)=O)cc3)CC2)CC1 101659430 YMVATAVELVHCCW-TYKWCNGQSA-N 437.602 4.390 0 1 IIAF Cc1ncc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2N2CCC2)[nH]1 219054263 MGDZQRRJAMGCME-UHFFFAOYSA-N 425.536 4.487 0 1 IIAF CC(C)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1 261073316 ALAVGBJMBKWLAD-KDYLLFBJSA-N 437.510 4.009 0 1 IIAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@H]1C(=O)[C@@H]2O[C@@H]2C(=O)[C@H]13 299835190 KVHJPRPYMBAJKA-GNCNJHJUSA-N 440.580 4.136 0 1 IIAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(Br)c(F)c3[nH]2)c1 586929955 DTDBUGGBXMNSEO-UHFFFAOYSA-N 426.311 4.162 0 1 IIAF COc1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587109541 XTILRCRHYMNJTP-MRXNPFEDSA-N 425.432 4.116 0 1 IIAF CC(=O)c1ccc(-c2cc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)ccc2F)cc1 587139468 KPGFLPCXHOHHQA-UHFFFAOYSA-N 437.496 4.489 0 1 IIAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4c(S)nc(S)nc4[nH]3)cc2)cc1F 587147008 BKIFIHXQNKMFQX-UHFFFAOYSA-N 439.541 4.077 0 1 IIAF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(I)cnc2[nH]1 587201657 UYHNPQXVDFSPGH-UHFFFAOYSA-N 444.317 4.143 0 1 IIAF COc1ccccc1CNC(=O)C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335512 JVYXAGFHGBKMPL-AHWVRZQESA-N 449.478 4.364 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c[nH]c4c(F)cc(I)cc14)[C@@H](C2)C3=O 587427611 KELOYVFCWOHENM-BUXKBTBVSA-N 449.219 4.409 0 1 IIAF 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CCOC(=O)C[C@@H]1Nc2ccccc2[C@]12CCc1c([nH]c3ccccc13)[C@@H]2C(=O)OCC 5597125 GUADCCGSSHGVIH-POGFHVCPSA-N 432.520 4.446 0 1 IIAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)Nc4ccc(C(C)=O)cc4)c32)cc1 8604204 XABHVSCSHNJBOQ-UHFFFAOYSA-N 442.519 4.208 0 1 IIAF CCCCS(=O)(=O)NCCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1 13733198 TVMXSNRHWWGXFV-GZIVZEMBSA-N 430.570 4.030 0 1 IIAF COc1cc2c(cc1NCCN(C)C)nc(Nc1c(F)cccc1Cl)c1cncn12 13860349 OWCYOUGDIGYRQY-UHFFFAOYSA-N 428.899 4.401 0 1 IIAF C[C@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 27557055 ZXUDBFQKQVOQJT-OAQYLSRUSA-N 442.611 4.366 0 1 IIAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCCc4ccccc43)C(F)(F)F)cc12 28467436 LVBXWCZTJPHGHX-QRQCRPRQSA-N 446.425 4.239 0 1 IIAF CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(C)cc2)N2C1=N[C@@H]1CCC[C@@H]12 28755472 FLTLYMWOWGQOKE-YADHBBJMSA-N 439.563 4.403 0 1 IIAF CCn1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4c3cnn4-c3ccccc3)c2)n1 29050005 HVVPRUIHTAAMRQ-UHFFFAOYSA-N 438.495 4.336 0 1 IIAF CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1 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0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(C(F)(F)F)c2[nH]1 586934950 DQUBDQOIHWULRL-OAHLLOKOSA-N 429.489 4.354 0 1 IIAF O=S(=O)(c1ccc(Cl)c(-c2nc3cccc(Br)c3[nH]2)c1)N1CCC1 586956209 ZNFLZVZPYYKVBX-UHFFFAOYSA-N 426.723 4.040 0 1 IIAF O=c1cccc(-c2nc3cc(F)c(-n4cccn4)cc3[nH]2)n1CCOc1ccccc1Cl 587063993 IBPOXILHCXXFCZ-UHFFFAOYSA-N 449.873 4.449 0 1 IIAF CCOC(=O)[C@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348210 QTUOAZBGAVFBGO-SQJMNOBHSA-N 446.434 4.225 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1OCn1ccc(C(=O)OC)n1)CC2=O 587475751 OWCVDNIHVCWZKY-QFIPXVFZSA-N 436.464 4.071 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCCn2ccnc2)c1 587578930 SMBRZNZBAXYGSD-DHLKQENFSA-N 428.444 4.371 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCNc3nc(Br)ccc32)N1 587679727 GMVSCWCHHPILRP-XLFHBGCDSA-N 441.142 4.339 0 1 IIAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587794639 NLDZGQZVOCIWSO-APBUJDDRSA-N 441.304 4.009 0 1 IIAF COCCCNc1nc(C)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587853081 OSHHTTLJLHJSMQ-NSPYISDASA-N 442.398 4.599 0 1 IIAF COc1ccc([C@@H](O)[C@@H](C)c2nc3c(Br)cnc(Br)c3[nH]2)cc1 587938738 ZKNOSRBUVONLTK-CLAHSXSESA-N 441.123 4.329 0 1 IIAF CNC(=O)c1ccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1 653871612 KYDXPFLMAXNDGX-UHFFFAOYSA-N 436.383 4.334 0 1 IIAF COC(=O)C1=NN(c2ccc(Cl)cc2)C=C[C@@]12c1c(F)cccc1C[C@H]1CCCN12 963106903 OCDZVOCWSFKQOS-WZONZLPQSA-N 425.891 4.258 0 1 IIAF Cc1cc(C)c(CNc2[nH]c(-c3ccc(OC(F)(F)F)cc3)nc3ncnc2-3)c(O)n1 1857567306 QUDHWFXNKCJKCA-UHFFFAOYSA-N 430.390 4.200 0 1 IIAF CC[C@H](c1ccc2ncccc2c1F)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21 1857604618 NCTYPXULLSXNEO-HXUWFJFHSA-N 444.445 4.418 0 1 IIAF COc1cc(Nc2cnc3c(N4C[C@H](C)O[C@H](C)C4)snc3c2)cc(OC)c1OC 1911571750 URNUYRHLCMIPQU-BETUJISGSA-N 430.530 4.074 0 1 IIAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356310978 YPHBQXFAIJVVDD-ZCGPBWILSA-N 442.644 4.088 0 1 IIAF 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4.074 0 1 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)NCCOc2ccccc2)cc1 4045337 VTETWVXWTRGBRL-JTHBVZDNSA-N 435.549 4.101 0 1 IIAF Cc1ccc(Cn2c(N3CCC(C(=O)NCc4ccccn4)CC3)nc3ccccc32)cc1 21159287 XCAUFFFZHPMYHF-UHFFFAOYSA-N 439.563 4.321 0 1 IIAF CCOc1cc2c(cc1OC(C)=O)CC(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 26490698 HGZOAMZNFYSFAH-CBLWVLEBSA-N 428.525 4.368 0 1 IIAF CC1(C)CCC(C)(C)c2cc(OCCOc3ccc(C[C@H](C(N)=O)C(=O)O)cc3)ccc21 27109487 IBCMQBDTMHNSHY-HXUWFJFHSA-N 439.552 4.222 0 1 IIAF Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(C[C@@]2(C(=O)O)CCCO2)nc1 34717797 NSSDNGCVMTYQEN-HSZRJFAPSA-N 442.899 4.496 0 1 IIAF C[C@@H](C(=O)N[C@H](C)c1ccccc1)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21 40619786 CDCUNFFVHNXVSW-HOOSLVGPSA-N 441.531 4.001 0 1 IIAF CCN(CC)CCn1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc21 43059947 KKSZGIODMRYRDH-UHFFFAOYSA-N 440.540 4.249 0 1 IIAF O=C1Nc2ccc(-c3ccon3)cc2[C@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45319622 HLGPJMSDOSCOGG-LJQANCHMSA-N 435.333 4.230 0 1 IIAF O=c1c2ccccc2c(Cc2nnc(-c3ccsc3)o2)nn1Cc1ccc(Cl)nc1 64436259 DPVUEAMUOADOMH-UHFFFAOYSA-N 435.896 4.196 0 1 IIAF COc1cc2nc(N3CCOCC3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 82129739 PEKRPSIBUJSEGN-UHFFFAOYSA-N 448.445 4.115 0 1 IIAF COc1ccccc1N1CCN(CCCCOc2ccc3c(C)c(C)c(=O)oc3c2)CC1 96929470 ZFQNMWDSOWCBRB-UHFFFAOYSA-N 436.552 4.400 0 1 IIAF CSc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115731596 JDKXZMHUOXIPDM-UHFFFAOYSA-N 427.547 4.498 0 1 IIAF NC(=O)c1nn(-c2cccs2)c2c1CCc1ccc(NC(=O)c3ccncc3Cl)cc1-2 165819266 VWGVBBPUQKRYIB-UHFFFAOYSA-N 449.923 4.099 0 1 IIAF Brc1cnc(Nc2ccc(C3CCNCC3)cc2)nc1NC[C@H]1CCCO1 299852710 WPHNZBKYYJDOAW-QGZVFWFLSA-N 432.366 4.041 0 1 IIAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@H](Cc1ccc(F)cc1)[C@@H](N)CC2 473201094 WCNGGAWHXGIYKS-ZEQRLZLVSA-N 432.605 4.030 0 1 IIAF CC(C)(Oc1ccc(Br)cc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 586996623 RTCWDTXYIAJJMB-UHFFFAOYSA-N 430.346 4.472 0 1 IIAF O=C(O)c1cc(F)cc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c12 587167049 GDGLNSUZIBTRHA-UHFFFAOYSA-N 435.433 4.069 0 1 IIAF C[C@@]1(c2cccc(N3C(=O)C=CC3=O)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341238 IYTSWKMEHGYNRR-AHWVRZQESA-N 443.430 4.235 0 1 IIAF CCOC(=O)C[C@]1(c2cc(F)ccc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587425397 CKSQJOHWZFKLQW-QVKFZJNVSA-N 449.272 4.193 0 1 IIAF COC(=O)COc1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C 587592870 IAFDFTMWVGGXHM-OFVILXPXSA-N 434.444 4.264 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(O)cc1)c1ccc(O)cc1O 587610201 PWTRJSYYTXLOFH-BVAGGSTKSA-N 442.423 4.414 0 1 IIAF CCCN1C(=O)[C@](O)(c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)c2ccccc21 587623236 AZGIJMIHHKCBML-OAQYLSRUSA-N 439.313 4.108 0 1 IIAF COc1cc2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(O)nc2cc1OC 587779950 WYKIVFFLXKANBN-CFMSYZGJSA-N 447.304 4.483 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc3cccc4c3n(c2=O)CCC4)N1 587790176 IAJXNUJNROVKDM-MPBGBICISA-N 427.317 4.473 0 1 IIAF CCc1cc(CC)nc(SCC(=O)Nc2ncc(Cc3ccc(OC)cc3)s2)n1 653699396 HBYFDLZKBFORIX-UHFFFAOYSA-N 428.583 4.388 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1cc2ccc(C)cc2nc1N1CCOCC1 963607048 ITIMCNWOKHUALR-GKVSMKOHSA-N 433.552 4.021 0 1 IIAF Cc1noc(C)c1-c1ccc(Cl)c(COc2ccc(S(=O)(=O)CC(=O)O)cc2)c1 1857762127 JPJIASMXGZCNIV-UHFFFAOYSA-N 435.885 4.049 0 1 IIAF O=C(c1cnc(Cc2c[nH]c3ccccc23)c(I)c1)N1CCCCC1 61896318 UUPVWNLMUBRPBS-UHFFFAOYSA-N 445.304 4.384 0 3 IIAF CN(C)C(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cc(F)c(F)c(F)c4)cn23)c1 61908285 CYZABHQCZBTRQE-UHFFFAOYSA-N 438.409 4.356 0 3 IIAF OC1(c2ccc(Br)cc2)CCN(C2CCN(CCc3ccccc3)CC2)CC1 757878 COYYISTXBUNJNG-UHFFFAOYSA-N 443.429 4.440 0 1 IIAF CCCC(=O)c1c(O)cc(OC)c(Cc2c(OC)cc(O)c(C(=O)CCC)c2O)c1O 14591177 WSMJKCGZGMHNMV-UHFFFAOYSA-N 432.469 4.083 0 1 IIAF biogenic O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1Cc1cccs1 15955781 FYKYBZMTZPHBBR-QPPBQGQZSA-N 427.529 4.115 0 1 IIAF biogenic COc1ccc(S(=O)(=O)c2ccc(CN3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1 22924586 VFKYCWCBFFUIIU-HXUWFJFHSA-N 442.625 4.367 0 1 IIAF O=C(SCCCc1ccccc1)[C@@H]1[C@@H]2CC[C@@H](C2)N1S(=O)(=O)Cc1ccccc1 27300797 UCFLXLDQPRASBY-FSSWDIPSSA-N 429.607 4.262 0 1 IIAF CC[C@@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)[C@H](C)O 43099734 MKCHHXTWUNRKMA-AMAQWNJASA-N 445.408 4.270 0 1 IIAF O=C(OCCc1ccccn1)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085582 QHMWSUUCZNMULJ-QHCPKHFHSA-N 441.487 4.280 0 1 IIAF COCCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc(F)cc1 82141664 KQLTYUHOMHDBEX-UHFFFAOYSA-N 448.420 4.290 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(CN4CCCCC4)cc3)n2)cc1 96315966 YATMAUBCVFJJHK-UHFFFAOYSA-N 437.569 4.245 0 1 IIAF O=C(C[C@H]1CC[C@@H](C(=O)O)CC1)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1 112992587 WVIXCWOWBSFYJV-UAPYVXQJSA-N 449.526 4.390 0 1 IIAF CC1(C)c2cc(OC[C@H](O)CO)ccc2C(=O)c2c1[nH]c1cc(-c3cccs3)ccc21 114803050 NOKNUBVSKXNGBB-OAHLLOKOSA-N 433.529 4.499 0 1 IIAF O=C(C[C@@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 168999732 OOQJGWPOJZCKHM-WWNPGLIZSA-N 440.628 4.435 0 1 IIAF Cc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4ccncc4)c3)ccnc21 169703553 KZWBTOVRKFZRCV-UHFFFAOYSA-N 437.507 4.199 0 1 IIAF C[C@H](Nc1ncc(F)c(N2C(=O)OCC2(C)C)n1)c1nc(-c2ccc(Cl)cc2)no1 205159082 WRVQRGXMUQLSAU-JTQLQIEISA-N 432.843 4.227 0 1 IIAF O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCON[N+](=O)N1CCCC1 377829956 LOCPSEUKFJODQO-UHFFFAOYSA-N 440.307 4.006 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1 587043965 WGGRXDDIAZEEQB-OAHLLOKOSA-N 433.436 4.171 0 1 IIAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc4c(cc3[nH]2)NC(=O)CC4)c(C2CC2)n1 587232183 MVWIBDLRLORDOA-UHFFFAOYSA-N 433.512 4.412 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CC[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)C1 587585150 CNVWULZPTHALCE-HQMSUIQOSA-N 437.492 4.370 0 1 IIAF O=C(O)c1ncccc1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589631 WFOMWMLPNUBKCL-QFQXNSOFSA-N 439.423 4.391 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccncc3Cl)c(=O)c3ccccc23)c(O)c1 587664459 CVEMOCUPRVLJFQ-UHFFFAOYSA-N 448.910 4.352 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587771297 FVYOXDBAWPAZHA-LBPRGKRZSA-N 425.342 4.349 0 1 IIAF COc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O[C@H](C)C(=O)O 587790227 GNMQNADKFMJUNJ-PISHQANHSA-N 438.293 4.072 0 1 IIAF O=C(N[C@@H](CO)c1cc(Cl)cc(Cl)c1)c1ccc2[nH]nc(-c3ccncc3)c2c1 653849065 ILXBVBUJMGFVDC-IBGZPJMESA-N 427.291 4.395 0 1 IIAF C[C@H](c1ccccc1)N1C[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C(C)(C)C1=O 962716401 ULPNTDIWUGGOBN-BIFSNJIPSA-N 430.470 4.157 0 1 IIAF COc1ccc([C@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c(OC)c1 962896230 LNAJXFMRPNZZMR-RDPSFJRHSA-N 441.886 4.387 0 1 IIAF CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCC=C2C(F)(F)F)c1O 1772581082 HCVJDEYBYKYKGG-NSHDSACASA-N 426.844 4.000 0 1 IIAF O=C(NCCCCO)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772637702 YHHMQSHNTSQYDD-ACCUITESSA-N 427.508 4.374 0 1 IIAF COc1ccc(N2CCN=C2c2ccc(C3=NCCN3c3ccc(OC)cc3)cc2)cc1 1857534772 HSZFDPVGCCEWBV-UHFFFAOYSA-N 426.520 4.237 0 1 IIAF Cc1nn2c(-c3ccccc3)c(S(=O)(=O)c3ccccc3)cnc2c1Br 987997 SUCIQSLMTAELIO-UHFFFAOYSA-N 428.311 4.300 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4310500 MQLGAUWIHBBUDK-CISPJPAASA-N 434.577 4.241 0 1 IIAF COCCN(CCOC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Cl 13584797 IWRQJJNAOYQZBO-UHFFFAOYSA-N 446.979 4.356 0 1 IIAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](c2ccccc2)C2CCCCC2)CC1 13766193 OAJRNWZKUQCUPI-JBSJSSKOSA-N 439.644 4.365 0 1 IIAF COc1ccc2c(c1)CC[C@H](N(C)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2 28766898 MHUCODQRJMUVIL-NRFANRHFSA-N 427.541 4.139 0 1 IIAF CN1[C@H]2CC[C@@H]1[C@H](C(=O)Oc1ccccc1)[C@H](c1ccc(I)cc1)C2 34358472 YGQAUDOSACJSSX-IJXRJRJASA-N 447.316 4.463 0 1 IIAF Cc1ccc([C@@H]2[C@H](C)C(=O)[C@H](C)[C@H](c3ccc(C)cc3)N2C(=O)CN2CCN(C)CC2)cc1 40407101 NDOADIZTFOOQTN-STPMEKMUSA-N 447.623 4.017 0 1 IIAF Cc1ccc(NC(=O)c2cccc(S(=O)(=O)n3ccc4c(C)cccc43)c2)c(C(=O)O)c1 40429259 YEBXBTNDAOBSJZ-UHFFFAOYSA-N 448.500 4.446 0 1 IIAF C[C@H]1CN(CCCn2c3ccccc3c3ccc(C(=O)CCCN(C)C)cc32)C[C@H](C)N1 45168314 RUPOZJBDSZREHC-SFTDATJTSA-N 434.628 4.391 0 1 IIAF CN1CCN(CC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)CC1 45201236 PVWPHPLIJBJUMC-UHFFFAOYSA-N 443.526 4.222 0 1 IIAF COc1cc(-c2nnc3n2CCCN3Cc2ccc(F)c(F)c2)ccc1-n1cnc(C)c1 66103797 FYZJHRCTIXBLSV-UHFFFAOYSA-N 436.466 4.136 0 1 IIAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OCCc3ccccn3)cc2)co1 82069898 IZPPDQQIUAMVSO-UHFFFAOYSA-N 441.487 4.375 0 1 IIAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCC(C)(C)N(C)C 82082730 LHYCVYSZZQDXAA-NRFANRHFSA-N 437.540 4.133 0 1 IIAF N=C(N)c1ccc2nc(-c3ccncc3-c3nc4ccc(C(=N)N)cc4s3)sc2c1 84728654 FICGEAIDDZTTNB-UHFFFAOYSA-N 429.534 4.203 0 1 IIAF CC1=CC[C@H]2[C@](C)(CCC[C@@]2(C)COC(=O)CCC(=O)O)[C@@]12CC[C@@](C)(CC(=O)O)O2 85694576 GQKJNAOUDILVKZ-ADWPFFDDSA-N 436.545 4.340 0 1 IIAF biogenic COc1cc(S(=O)(=O)c2cccc(Cl)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@H]3N1C 96175360 UVRQUFZUTAJRPH-KBXCAEBGSA-N 430.957 4.365 0 1 IIAF O=C1COc2cc(CN3CCN(c4ccccc4F)CC3)ccc2N1Cc1ccccc1 103245193 XONGDONMYBNHSI-UHFFFAOYSA-N 431.511 4.074 0 1 IIAF C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1 167221725 WVYCXZOPADOWRS-UHFFFAOYSA-N 448.958 4.417 0 1 IIAF CNc1nc(Nc2cc(F)c(-n3nc(C)cc3COC)cc2OC)ncc1C(F)(F)F 169704366 UMORLYKEQNRTQM-UHFFFAOYSA-N 440.401 4.069 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCC[C@](O)(CO)O2 255286280 YYHKEZLLHMMPDQ-FEJHMRGZSA-N 446.628 4.149 0 1 IIAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCN(C)CC4)CC3)cc12 261091895 DQZZJTHASAAEGX-WGSAOQKQSA-N 443.661 4.200 0 1 IIAF COc1ccc(C2=Nc3nc4ccccn4c3C(=O)[C@H](Cc3ccccc3)N2C)cc1OC 299856786 CCLYZQBSYZVYMR-IBGZPJMESA-N 440.503 4.169 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1 299877777 HWIYTDMGUKFMEW-DHLGLRARSA-N 443.565 4.436 0 1 IIAF O=C(O)c1cc(F)cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586961539 RVPBSPIGWJOREG-ZNOIYHFQSA-N 443.500 4.095 0 1 IIAF FC(F)(F)c1nn(CCc2nc3nc(Br)c[nH]c-3n2)c(C2CC2)c1Cl 587116352 FCNSYZFAKCYPOY-UHFFFAOYSA-N 435.635 4.056 0 1 IIAF CCOC(=O)[C@@H]1CCSCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587374503 OXUYRNSKEAVJKV-GREBRCKQSA-N 430.497 4.335 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Br)cc(Br)c1N)O2 587375981 GHAXKKMJAFOBGO-AWEZNQCLSA-N 426.108 4.391 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c1)[C@@H](C2)C3=O 587435060 CYRGUFRYIRDVCH-GTPNXJITSA-N 431.488 4.038 0 1 IIAF COC(=O)c1ccn(COc2ccccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1 587515919 PIDCWSSUDZKZGI-QHCPKHFHSA-N 432.476 4.292 0 1 IIAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OC[C@H]1CO1 587617030 ODVJDPALBLGAJV-LREARKGRSA-N 434.444 4.055 0 1 IIAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587795305 NLDZGQZVOCIWSO-OVWNDWIMSA-N 441.304 4.009 0 1 IIAF COC(=O)[C@@]1(/C=C/c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587812542 ZYHFPBRXOPOERR-SXXZPNDHSA-N 434.305 4.213 0 1 IIAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@@H]1c2c(ccc(OC)c2OC)C[C@H](C)N1C 962629814 QAEFSGKHQQRRCD-BTCOZLQPSA-N 427.541 4.390 0 1 IIAF CCOP(=O)(C[C@]1(CC)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)OCC 962964962 KGJAEUSXMKZPAG-GUYCJALGSA-N 425.796 4.089 0 1 IIAF CC(C)c1cccc(C2CCN(CCc3cnn(-c4nccc5c(O)ncnc45)c3)CC2)c1 1857575008 RRZDZCQQAMZZMU-UHFFFAOYSA-N 442.567 4.462 0 1 IIAF C[C@H]1CN[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@]2(O)C1 1857626769 ZPTJKUUQUDRHTL-FSAMIXHDSA-N 430.677 4.304 0 1 IIAF COC(=O)C[C@@H](c1ccccc1)c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 2356524550 JGCIBSWOOXDYME-KRWDZBQOSA-N 432.428 4.272 0 1 IIAF C[C@@H]1c2nc(CS(=O)(=O)C(C)(C)C)sc2C[C@@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 2356667380 WKLRHWIWHMQWGM-PIXLVYJTSA-N 425.616 4.110 0 1 IIAF CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1 95566588 IDKRIQMEOGCYLU-JOCHJYFZSA-N 442.970 4.173 0 3 IIAF CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 773923 HZNLYVAYNAYKLE-SFTDATJTSA-N 436.508 4.449 0 1 IIAF COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C[C@@H](C)C(=O)c1ccc(C)cc1)C2 13980980 UMARMBAQEGJZMU-IHOQNPOQSA-N 433.548 4.048 0 1 IIAF O=C(Nc1ccccc1-n1cccc1)[C@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1 29127737 BQHHJAOVGQMBIV-OAQYLSRUSA-N 445.548 4.075 0 1 IIAF O=C(Cc1ccc(F)cc1)NCCCn1c2c(c3ccccc31)C(=O)CN1CCCC[C@@H]21 29217237 GPMTZNBAUSREKZ-QFIPXVFZSA-N 433.527 4.253 0 1 IIAF Cc1cc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)no1 72185247 CVMFJMKDKKBSEC-NRFANRHFSA-N 444.457 4.381 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4ccc5cc(Cl)ccc54)ccc31)[C@H]1CC[C@@H](C2)N1 96175341 ZLASHUVQQKMMEA-MAUKXSAKSA-N 425.941 4.373 0 1 IIAF CCN(CC)CCC(=O)Nc1ccccc1-c1nc(NCCCN(C)C)c2ccccc2n1 96908897 SBPSOHFFWPUVSM-UHFFFAOYSA-N 448.615 4.331 0 1 IIAF COC(=O)n1cnc2c(OC)ccc(-c3ocnc3-c3cc(OC)c(OC)c(OC)c3)c21 96931675 OAXREVUQPZZZGT-UHFFFAOYSA-N 439.424 4.007 0 1 IIAF COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCCN2CCCC2)cc1 96932195 JADFRCNEVYMOAL-RSXGOPAZSA-N 433.552 4.040 0 1 IIAF CC(C)(C)c1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(Cl)cc2)CC1 103254596 XYQHFUZCQZJYAM-OAQYLSRUSA-N 447.019 4.216 0 1 IIAF Cc1nc(NC[C@H]2CCCN(C(=O)c3ccc[nH]3)C2)cc(-c2ccc3ncsc3c2)n1 141825253 LQIOMZYGDQZEJV-MRXNPFEDSA-N 432.553 4.354 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N3CCOCC3)no2)cc1C#N 198820209 ASLRUXAYTFWQCV-JOCHJYFZSA-N 430.508 4.382 0 1 IIAF Cc1cc(C(=O)N2CCOc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3C2)nn1C 206210203 ZKEGCURMIODYSU-UHFFFAOYSA-N 431.414 4.329 0 1 IIAF CCOC(=O)Cc1ccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587003573 MLOMEYPYORXMQD-ZDUSSCGKSA-N 443.297 4.066 0 1 IIAF CC(C)(Cl)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 587007625 HDCUZRDRBMBHLK-UHFFFAOYSA-N 436.882 4.008 0 1 IIAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)c1 587147004 FFYIJHVDTLEKCR-UHFFFAOYSA-N 433.439 4.445 0 1 IIAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 587183767 IRXFUNZUCSKPAW-GFCCVEGCSA-N 431.199 4.429 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(C1CCN(C(=O)C(F)(F)F)CC1)O2 587381105 FUDRYMYKYDDBMI-JOCHJYFZSA-N 432.442 4.239 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc4ccccc4n1S(=O)(=O)c1ccccc1)[C@@H](C2)C3=O 587448341 IIUGBZMTSCNHDK-DFBJGRDBSA-N 445.496 4.376 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2cc3c(cc2nc1O)OCO3 587585869 HWKNKCNVQAWSSM-NFBKMPQASA-N 429.384 4.078 0 1 IIAF CCOC(=O)c1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)nc1C 587588698 RKUBVSIODDXCTF-OFVILXPXSA-N 433.460 4.458 0 1 IIAF COc1ccc(O[C@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587657312 YDHZWPRGHUDQTM-CQSZACIVSA-N 436.414 4.458 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3oc(C)nc3C)c(=O)c3ccccc23)cc1OCC 587669949 RWCCNFUBDBEDCD-UHFFFAOYSA-N 433.464 4.154 0 1 IIAF c1ccc(N2CCN3[C@H](c4ccc(OC5CCOCC5)nc4)c4ccccc4C[C@@H]3C2)cc1 962642897 VIGIDLZQBVJUJQ-UFHPHHKVSA-N 441.575 4.476 0 1 IIAF CCn1ccc(C(=O)Oc2ccc([C@H]3c4c(ccc(OC)c4OC)C[C@@H](C)N3C)cc2)n1 962644511 YIGQQMHHGZEMSU-MWTRTKDXSA-N 435.524 4.105 0 1 IIAF COc1cccc2cc3c(nc12)[C@](C)(c1ccc(S(=O)(=O)c2ccccc2)cc1)NCC3 963051954 ZQUYUEASHLGXTG-SANMLTNESA-N 444.556 4.485 0 1 IIAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(CCN)c3)cc2NC(=N)C1 1772645386 XVFNSJIPVWAPNE-UHFFFAOYSA-N 447.583 4.265 0 1 IIAF CS(=O)(=O)N1[C@H](c2ccc(Cl)cc2)CC=C(C(=O)O)[C@@H]1c1ccc(Cl)cc1 1857602416 LYGXNQBLZPSSDE-ROUUACIJSA-N 426.321 4.452 0 1 IIAF CC=C(C)C(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)c2cc3ccc(=O)oc3cc2OC1(C)C 2356750850 HQTJHTMBKSOUFU-VXKWHMMOSA-N 426.465 4.393 0 1 IIAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NC[C@H](O)c1ccccc1 4053497 BWNKEXIHGCDTOX-UMXIMWEHSA-N 430.504 4.027 0 1 IIAF CCc1ccc2nc(N3CCC(C(=O)NCCCN4CCCC[C@@H]4C)CC3)sc2c1 4757393 KNFVGKVSSMBFBN-SFHVURJKSA-N 428.646 4.456 0 1 IIAF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1 13797694 YDDLGJKZEJWWDF-HSZRJFAPSA-N 448.500 4.160 0 1 IIAF CCC(C)(C)C(=O)O[C@H]1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 26502484 SCTOXHHZCUZJNZ-STFWAYRASA-N 438.605 4.411 0 1 IIAF O=S(=O)(c1cccc2ccccc12)n1ccc2ccc([C@]3(O)CCN4CCC[C@@H]4C3)cc21 29413596 WHASPDDANATWBF-GJZUVCINSA-N 446.572 4.477 0 1 IIAF COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)CN1CCCCC1)CC2 35033995 KJWPWJCRZFZWDG-DEOSSOPVSA-N 428.960 4.317 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)C1 38226133 BEUBTCNYUNETCN-GOSISDBHSA-N 436.512 4.107 0 1 IIAF C[C@H]1CN(c2ncccc2Cl)C[C@@H](C)N1S(=O)(=O)c1ccc(Cl)c(Cl)c1 40919129 HDQIGQYDYRUPRO-TXEJJXNPSA-N 434.776 4.330 0 1 IIAF Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(S(C)(=O)=O)cn4)cc3)cn12 43122285 LZGABMVNKCHJEA-UHFFFAOYSA-N 446.532 4.238 0 1 IIAF O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 101678055 MSWVJSGZYLTDHF-UHFFFAOYSA-N 436.352 4.390 0 1 IIAF CC(C)C[C@H]1C(=O)N[C@@H](c2ccc(F)cc2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1 103265414 DDJFCRLBMDUPAX-RTWAWAEBSA-N 439.462 4.348 0 1 IIAF O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2ccc(Cl)cc2Cl)C1 147493578 MXXHOLJNGWPXGB-UHFFFAOYSA-N 441.365 4.227 0 1 IIAF C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)[nH]n3)c2)CN1 147841493 WFJQCQNBWDAYSK-AWEZNQCLSA-N 443.511 4.113 0 1 IIAF COc1cccc2cc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)C5(CC5)C(N)=N4)s3)[nH]c12 207744305 MYZJWDKTTOARIX-IBGZPJMESA-N 449.985 4.092 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CC(C)C)ncc3Cl)C2)cc1 261117200 IYULPGKFTYKPBQ-OXJNMPFZSA-N 445.995 4.077 0 1 IIAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(C(=O)N(C)C)ccc4[nH]3)cc2)c1C 586947495 PHEKMJVWZUJNKK-UHFFFAOYSA-N 448.548 4.349 0 1 IIAF O=C1c2ccc(O)cc2OC2(CCN(c3ccc(Cl)nn3)CC2)[C@@H]1c1ccc(F)cc1 587327375 FTLBOEDUVPDTBU-OAQYLSRUSA-N 439.874 4.373 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354420 UMSILPAFJXNIAC-JYFHCDHNSA-N 448.446 4.226 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(I)=COc2ccc(F)cc21 587387295 QHIPUPSRSNGCKW-GOSISDBHSA-N 437.208 4.246 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C=C(c4ccccc4)Oc4cc(O)cc(OC)c41)[C@@H](C2)C3=O 587449222 ANNPJCDTSOKZHE-QYBDOPJKSA-N 428.440 4.486 0 1 IIAF CCn1ncc(Br)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587675610 ALPIOBHVQMNBBT-ABKXIKBNSA-N 431.147 4.365 0 1 IIAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)nc1Br 587683128 NYEKIXVYTPWWSD-GLEZIHRCSA-N 430.115 4.378 0 1 IIAF CCOC(=O)[C@@]1(c2cc(F)cc(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587733747 SHRGLSKOVNYDSZ-OVWNDWIMSA-N 428.248 4.207 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCOc2ccccc2C(N)=O)N1 587751226 WYLNVWGJNODFKD-YEJXKQKISA-N 435.337 4.296 0 1 IIAF Cc1ccc([C@@]2(CCn3cncn3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587761799 WHUAODASPAEYDM-QVKFZJNVSA-N 429.337 4.356 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cnn2c1N[C@H](C)C[C@H]2C(F)(F)F 587870659 FZHJDDSPQIPFLN-BZNIZROVSA-N 437.397 4.280 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CCNc2nc(C)ccc21 963904804 SXBKELQFOHEJAQ-CJAUYULYSA-N 437.540 4.394 0 1 IIAF COc1cccnc1C[C@@H]1COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)N1 1772575927 GPKBBEYQIOUQTL-MRXNPFEDSA-N 444.409 4.389 0 1 IIAF COc1ccccc1CN[C@@H]1CCc2c(sc3ncn(Cc4ccccc4)c(=O)c23)C1 1772580406 FQKUFNNTJRQGIK-LJQANCHMSA-N 431.561 4.162 0 1 IIAF CC(C)[C@@H](NC(=O)c1cscn1)c1nc(C(=O)NC2CCC(F)(F)CC2)cs1 1772594212 OJOPMEDWRAIKOU-CQSZACIVSA-N 428.530 4.034 0 1 IIAF C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(OCCOC)cc3)n2)c1 1857642662 MWFCGJFLMGDPCI-UHFFFAOYSA-N 448.483 4.014 0 1 IIAF CCNC(=O)N1CCc2c(Br)c3c(c(OC)c2[C@H]1Cc1ccccc1)OCO3 1857647945 BKMXNBXYNKXCLI-OAHLLOKOSA-N 447.329 4.058 0 1 IIAF CCOC(=O)[C@]1(O)C(=O)c2c(cc(C)c(Br)c2O)[C@@H]2[C@@H](C(C)C)CC[C@@]21C 2356400923 NPRIGBNLHQGNEN-LZMSUEEISA-N 439.346 4.110 0 1 IIAF CC(=O)C[C@@H]1OC(=O)C2=C1[C@@H](C=COC(=O)C=C(C)C)[C@@]1(C)CC[C@@H](C(C)(C)O)[C@H]2C1 2356486296 MVUDXFSQXGOIMY-GGUVQVEZSA-N 430.541 4.034 0 1 IIAF CCOc1ccccc1CNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21 9228910 LDDKQJGFRYJLTF-UHFFFAOYSA-N 431.492 4.216 0 3 IIAF O=C(NCc1cccc(Cl)c1)c1cnc(N2CCN(Cc3ccc(Cl)cc3)C2=O)o1 205209242 JSJPLDDMOXTOKN-UHFFFAOYSA-N 445.306 4.354 0 3 IIAF CCCCNC(=O)[C@H](C(C)=O)N(Cc1ccco1)C(=O)Cc1ccc(Cl)cc1Cl 205861180 YWIJALKENQVSOL-FQEVSTJZSA-N 439.339 4.032 0 3 IIAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCCCc1cccs1)CC2 1537168 DGHQAFMJHUZTGE-UHFFFAOYSA-N 430.614 4.037 0 1 IIAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c1 4054048 WXDYGMUHKRKTHS-JBRSBNLGSA-N 430.504 4.027 0 1 IIAF CCCCNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 4547901 CEZQPUGLAQJSQR-NHCUHLMSSA-N 426.557 4.293 0 1 IIAF C[C@H]1CN(CCC(=O)N[C@@H](c2cccnc2)C(F)(F)F)Cc2cc(Cl)ccc2O1 11911285 ZOCMOUXRFBBTDE-DJJJIMSYSA-N 427.854 4.128 0 1 IIAF O=C(CCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 12360861 XLEJEDIZKJRBMJ-SANMLTNESA-N 438.483 4.321 0 1 IIAF COc1ccc(S(N)(=O)=O)cc1-c1ccc(CN2CCCCC[C@H]2c2ccccc2)[nH]1 27552702 GGKGOXNQDZREPO-QHCPKHFHSA-N 439.581 4.455 0 1 IIAF CC(=O)Nc1ccc(C2=NN[C@](C)(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)cc1 28710391 IROMMTHVXZSRNZ-IBGZPJMESA-N 438.837 4.412 0 1 IIAF CSc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN(C)Cc2ccccc2)c1 43526817 VICWOGQELNUADA-FUPPJEDESA-N 438.641 4.372 0 1 IIAF biogenic Cc1ccc(Sc2ccc(O)cc2)c(Nc2ncnc3nc(N4CCOCC4)ncc23)c1 73296856 MAWNINGLNNIQCD-UHFFFAOYSA-N 446.536 4.165 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(CN3CCC3)c(F)c2)c(F)c1 95580748 REYYVASSGPMTKV-UHFFFAOYSA-N 437.493 4.220 0 1 IIAF COc1ncccc1C(=O)Nc1cccc(-c2nc3c(Nc4ccccc4)ncnc3[nH]2)c1 95603275 XOGVUDNVQSFANS-UHFFFAOYSA-N 437.463 4.419 0 1 IIAF CCN1CCN([C@H]2CC[C@@H](C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cn3)CC2)C1=O 103254480 OCJGRZFPKKEZSY-SGNKCFNYSA-N 428.483 4.282 0 1 IIAF COc1ccc2nc(SCCC(C)(F)F)n(-c3ccc4c(N)nc(N)nc4c3)c2c1 141490784 IYGGBRFBQQVMSV-UHFFFAOYSA-N 430.484 4.279 0 1 IIAF CC(C)(C)CCOc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707209 KWLWJCCXTXFMIY-IBGZPJMESA-N 446.551 4.429 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)cnc2[nH]1 586939298 TYADKWMYHJBNGD-AWEZNQCLSA-N 443.754 4.049 0 1 IIAF CC(=O)Nc1ccc(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)cc1 586987632 PICAMPMOVDKMNC-UHFFFAOYSA-N 438.439 4.404 0 1 IIAF Nc1ccc(N2CCC(O)CC2)cc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586987782 GBERJAIFKJTQHG-UHFFFAOYSA-N 437.499 4.362 0 1 IIAF Clc1ncc(Br)c2[nH]c(-c3cccn4c(Br)cnc34)nc12 587007808 RXWCNOQYKZYCRB-UHFFFAOYSA-N 427.487 4.451 0 1 IIAF O=S(=O)(c1ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1)C(F)(F)F 587076146 JTNCFNDQQPFLJJ-HNNXBMFYSA-N 429.807 4.127 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccnc(Cl)c2[nH]1 587107001 GJFCEFOJVKENBN-GFCCVEGCSA-N 430.839 4.156 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cnc(Br)c(NC(=O)C(C)(C)C)c1)[C@@H](C2)C3=O 587419047 WHKRQJUGGZTPAP-SCLBCKFNSA-N 445.313 4.326 0 1 IIAF COC(=O)CC[C@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419267 UCYUVLZUEMWOTO-IIBYNOLFSA-N 431.282 4.054 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(I)c(F)c1F)[C@@H](C2)C3=O 587430126 YMMBILWXEMGATI-DYZYQPBXSA-N 428.172 4.067 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1c(OC)cc(OCCCC(=O)O)cc1OC)CC2=O 587477573 DACNGIGFGZETGR-NRFANRHFSA-N 444.480 4.312 0 1 IIAF CCCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc2nc(N)oc12 587577285 RVHZPDOVNAHISJ-KNQAVFIVSA-N 432.432 4.607 0 1 IIAF COc1ccccc1-n1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587578816 BDDPLWBFTQSLKJ-RCZVLFRGSA-N 428.444 4.464 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=S)NCC3CCC3)c(=O)c3ccccc23)c(O)c1 587671259 UREKBKOCPVNTLS-UHFFFAOYSA-N 436.581 4.138 0 1 IIAF CCn1ncc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587720390 NFVIOSALHXFYSW-GIGQVBGESA-N 444.295 4.115 0 1 IIAF COC(=O)c1cccc2c1c([C@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)cn2C 587755217 GWKAUSCYPWUZHD-BIBXISHDSA-N 431.305 4.490 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(C)(=O)=O)cc2Cl)N1 587850446 QCUAAGMHKLIRPR-XLFHBGCDSA-N 432.742 4.269 0 1 IIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3cnc4ccccc4n3)c2)CC1 1772589636 DPUGYKIZBFADID-UHFFFAOYSA-N 445.567 4.009 0 1 IIAF O=C(O)COC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)c2ccccc2)[C@@H]2CCC[C@@H]12 1857646105 GKESZSTUPZONQP-KJXAQDMKSA-N 434.492 4.242 0 1 IIAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1 2356474269 KWEJWNJPHGOXDS-IMSXRSKXSA-N 426.601 4.485 0 1 IIAF CC(C)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356481988 DOMPIYLJQFTRGI-MBYWYXGKSA-N 436.677 4.381 0 1 IIAF COc1ccc([C@@H]2C=CCN(C(=O)C3CCCC3)CC(=O)N2Cc2ccc(F)cc2)cc1 18178714 ZTCYQUWMIHXYDP-DEOSSOPVSA-N 436.527 4.493 0 3 IIAF Cn1nc(C2CC2)cc1NC(=O)[C@@]1(C)CCN1C(=O)CC(c1ccccc1)c1ccccc1 61904706 QCOXITAHMFWGOG-HHHXNRCGSA-N 442.563 4.449 0 3 IIAF C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@@H](C)N1 13758950 QFHHBHRTSRHQEF-HUUCEWRRSA-N 439.922 4.454 0 1 IIAF CC1=C(C(=O)Nc2ccc3[nH]ncc3c2F)[C@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1 14954385 JOZIUFZJCBEIGY-ZDUSSCGKSA-N 432.377 4.237 0 1 IIAF C(=C\c1ncnc2c1ncn2Cc1ccccc1)\c1ncnc2c1ncn2Cc1ccccc1 26002745 CCYQKSRMGWFDSO-QXMHVHEDSA-N 444.502 4.233 0 1 IIAF O=C(Oc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27991480 PAFGFQNQBKRIDU-QHCPKHFHSA-N 434.927 4.135 0 1 IIAF O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc31)CCCC2 28335395 RLEBOTPXADAXLJ-UHFFFAOYSA-N 432.929 4.449 0 1 IIAF C[C@@H](c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H](N)C(F)=C1CCCC1 29126089 NBLWLYVRVVAYFB-BMIGLBTASA-N 433.427 4.259 0 1 IIAF O=C(OCc1ccccc1)N1CCCC[C@H]1CNc1nccc(-n2cnc3ccccc32)n1 33998878 AKPVKDIRANWWPM-FQEVSTJZSA-N 442.523 4.419 0 1 IIAF O=C(Nc1ccccc1OC(F)(F)F)N1CCN(c2nc(-c3ccccc3)ns2)CC1 40395052 SLTDOTFVZQLNGO-UHFFFAOYSA-N 449.458 4.458 0 1 IIAF Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(CC(C)C)c2C)CC1 72105038 WIADIALKINPUDL-UHFFFAOYSA-N 446.039 4.060 0 1 IIAF CC[C@@H](C)NC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccccc1 82133393 WVESJJWJXNJHLW-GOSISDBHSA-N 448.567 4.368 0 1 IIAF NC(=O)[C@@H]1CCCN(c2ncc(-c3nc4ccccc4s3)c(-c3ccc(F)cc3)n2)C1 82219694 FHLIAJQEMOGGSY-OAHLLOKOSA-N 433.512 4.261 0 1 IIAF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(Cl)cc1 84758188 DDIRJVZICCIEEX-UHFFFAOYSA-N 445.972 4.340 0 1 IIAF OC[C@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95874282 GNLMNZNOHRCWHM-KJPPBGDRSA-N 440.591 4.072 0 1 IIAF O=C(c1ccc2c(c1)OCO2)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21 95877722 GOPAEMMLDRHIFQ-OPJGWUQDSA-N 428.488 4.072 0 1 IIAF CCCCCN[C@H](c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1)c1nnnn1C(C)(C)C 96909675 MVQNVQRLTMULFK-YADHBBJMSA-N 447.587 4.151 0 1 IIAF COC(=O)C1=C(O)C[C@H](c2ccccn2)N(Cc2ccc(OC)cc2)[C@@H]1c1ccccn1 100073460 ZYFBXOXCGMJYNW-ZJSXRUAMSA-N 431.492 4.159 0 1 IIAF Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC[C@H](C)C[C@@H]4C3=O)cc2)cc1C 101029855 DRWHZGVAHJCRMD-RXYZOABWSA-N 433.504 4.269 0 1 IIAF O=C(N[C@@H](CO)Cc1ccccc1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 148020975 QDKQDCHSIKNDEG-OAQYLSRUSA-N 440.503 4.346 0 1 IIAF CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(F)F)cc5)cnc4cn3)cc2)CC1 217971502 ZLXQWGHPSCNGQC-UHFFFAOYSA-N 447.489 4.389 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(-c3cnn(C)c3)cc2F)ncc1F 221305163 GQQIMRLIICRWSE-ORAYPTAESA-N 442.470 4.310 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299884718 UIJUDCIXBVRPOO-CUYJMHBOSA-N 430.504 4.027 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(S(C)(=O)=O)cc3[nH]1)N2 587033684 ZVNYQRQKXQBOFX-UXYFDLPDSA-N 448.595 4.093 0 1 IIAF O=C(O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587140476 LFVLPQDGTOEYMR-UHFFFAOYSA-N 429.404 4.007 0 1 IIAF CN(C)S(=O)(=O)c1cccc2nc([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)[nH]c12 587152239 YJIUEIISTAPOMZ-OAQYLSRUSA-N 443.475 4.260 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3ccc(Br)c(F)c3[nH]2)CCC(=O)CC1 587234827 XEQJSEZACIDUJN-UHFFFAOYSA-N 426.286 4.328 0 1 IIAF COC(=O)CC[C@@]1(c2ccccc2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338034 QHGJRFSOALLLSL-NOZRDPDXSA-N 435.451 4.321 0 1 IIAF C[C@]1(c2cn(Cc3ccccc3)nn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342532 OAOKAOLBKJUEQG-UKILVPOCSA-N 429.451 4.445 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Cl)c(I)c1O)O2 587387448 ROHBNAZMGRIVCN-ZDUSSCGKSA-N 429.641 4.247 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(O)cc(Br)c1O 587538502 FGXSSNKJUBBEAQ-OXJNMPFZSA-N 429.222 4.269 0 1 IIAF COc1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccnc1Br 587679449 GCVWHYFFYGTBRU-XLKFXECMSA-N 430.115 4.378 0 1 IIAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cccn1 587759455 LAHNMDLCUIXQNW-LRTDBIEQSA-N 430.321 4.465 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OC(=O)c3ccnn3C)cc2)N1 587760924 QZLOSRAXKCBIKN-MPBGBICISA-N 444.304 4.165 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1sc2nc(C)cc(C)c2c1N 587869254 FMCRLJJQYZYPLC-UHFFFAOYSA-N 447.442 4.470 0 1 IIAF Cc1cc(C)cc([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962718021 YEIZLAPIGAEXSU-RXVVDRJESA-N 439.405 4.169 0 1 IIAF Cc1cc(Br)c2c(c1)[C@]1(NCCc3c(Cl)cc(Cl)cc31)C(=O)N2C 963117297 DCMBLVGCHYFBOX-SFHVURJKSA-N 426.141 4.430 0 1 IIAF O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)C(F)(F)C2)CCN1Cc1ccc(Cl)c(F)c1 1772655983 GTVLWURWJGPZGL-YLJYHZDGSA-N 438.877 4.410 0 1 IIAF COc1cc2nc(Cl)nc(NS(=O)(=O)c3cccc4ccccc34)c2cc1OC 1857627965 RUMZCEJPHXAMSP-UHFFFAOYSA-N 429.885 4.254 0 1 IIAF CC(=O)OCC(=O)[C@]1(C)CC[C@@H]2[C@@H]1c1cc(C)c(Br)c(O)c1C(=O)C2(C)C 2356594053 HEZKMHDIQHFUBS-QTPGKHNVSA-N 437.330 4.318 0 1 IIAF Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)NCc2ccccc2)n1 2356821463 GBCJCAWBNBCCDB-ACRUOGEOSA-N 447.608 4.191 0 1 IIAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 61926953 IYNVPFFWNWMLTC-QHCPKHFHSA-N 440.927 4.163 0 3 IIAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 2487414 NVAWPZCKEZWOKB-FQEVSTJZSA-N 431.577 4.029 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4055415 XFRLXQYMRBYBAW-SRUXOGRHSA-N 442.943 4.250 0 1 IIAF COC[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[C@H](COC)Cc1ccc(OC)c(OC)c1 15271994 KEVXWQLHGVBCQZ-VQTJNVASSA-N 448.556 4.040 0 1 IIAF biogenic CC(C)C(=O)N[C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21 29038607 NDCFZCPGTKKFMD-HSZRJFAPSA-N 448.636 4.421 0 1 IIAF O=C1CCc2ccc(OCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc2N1 72112653 PVENUDXTVWGTGJ-UHFFFAOYSA-N 428.960 4.367 0 1 IIAF C[C@H]1CNc2c(NCc3ccsc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82211412 VDVSZWGUWVGRQB-NSHDSACASA-N 437.352 4.025 0 1 IIAF CC(C)CNC(=O)c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 84652685 GGJOSBXFJZHWCX-UHFFFAOYSA-N 425.510 4.186 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cccc(F)c2)[C@H](CO)N3)c1 95877507 NAHSBUWEIGQZNI-TUSQITKMSA-N 432.495 4.491 0 1 IIAF O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3C[C@@H]4C[C@@H]3CN4)ccc2c1 101096974 VQQHZQHBXFLNTH-VQTJNVASSA-N 440.469 4.375 0 1 IIAF O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(Cl)ccc2n1CCC1CC1 101672201 ASEOKUXDGPBLIQ-UHFFFAOYSA-N 442.924 4.358 0 1 IIAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccc(F)cc2)cc1F 103212324 BFDCOGMSARKZJL-FQEVSTJZSA-N 444.507 4.346 0 1 IIAF COc1ccc([C@@H]2/C(=C(\O)OC3CCCCC3)C(C)=Nc3ncnn32)c(OC)c1OC 103531162 GHTMYFHSBXMQHQ-DTBMRADHSA-N 428.489 4.118 0 1 IIAF COc1cc2nc3c(O)n(CCN4CCC(Cc5ccccc5)CC4)cnc-3c2cc1OC 103591283 IZCFHBOVSNTXLE-UHFFFAOYSA-N 446.551 4.214 0 1 IIAF Cc1onc(-c2ccc(F)c(F)c2)c1COc1ccc(C(=O)NCC(F)(F)F)cn1 141428836 VFBJFRMXGQEJGN-UHFFFAOYSA-N 427.329 4.194 0 1 IIAF O[C@@](Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1 167048169 XJXWVRYXVARTIL-NRFANRHFSA-N 446.379 4.437 0 1 IIAF O=C(N[C@@H]1CCCCN(CCc2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205011446 NNYYKHSTQWDIPT-HSZRJFAPSA-N 439.563 4.452 0 1 IIAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 586935470 IAPVFBDBYZIALX-CQSZACIVSA-N 447.479 4.494 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4ccc(OC)cc4F)[nH]c3c2)cc1 587149306 QIDXXCYWNMNUBE-UHFFFAOYSA-N 441.484 4.111 0 1 IIAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587351222 ZLCRRBLRBLRZDO-CLLDFNAGSA-N 447.462 4.225 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(C(F)(F)F)ccc12 587543973 DCFRNULIGVPMLL-LAUBAEHRSA-N 427.334 4.220 0 1 IIAF CS(=O)(=O)c1cccc(Cl)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606703 IVHKWFMPUSIFMD-NQIIRXRSSA-N 430.865 4.152 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(C)c1c(C(F)(F)F)cccc12 587716483 VOVOZTUMIAOWIB-NIVTXAMTSA-N 443.238 4.361 0 1 IIAF CC(=O)C[C@]1(c2cccc(NC(C)=O)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587739509 AATKZHYGDALFQZ-XUSGNXJCSA-N 433.321 4.304 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](C)n1cc(Br)cn1 587861921 YCPQXDSEYKHPJQ-SNVBAGLBSA-N 443.223 4.438 0 1 IIAF O=C(Nc1cnccn1)N1CCC(c2nc(C3=NO[C@@H](c4ccccc4)C3)cs2)CC1 653851909 BDEAKSNPGPJPSD-LJQANCHMSA-N 434.525 4.210 0 1 IIAF CC(=O)Oc1cccc([C@@]2(c3ccc(C)c(C)c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962938854 XLWBAJSCOQYICD-NDEPHWFRSA-N 442.559 4.368 0 1 IIAF CNC(=O)c1cc([C@]2(c3ccc(F)cc3F)c3ccc(F)cc3C[C@H]3CCCN32)c[nH]1 963107718 SMYSQYNADZRNSV-HOYKHHGWSA-N 425.454 4.104 0 1 IIAF C[C@]1(c2cccc(CO)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963451659 WDZLKRBLDCGYNP-HOFKKMOUSA-N 440.499 4.075 0 1 IIAF O=C(N=c1[nH]nc2c3c4c(sc3ncn12)CCCC4)Nc1cccc(C(F)(F)F)c1 1857771337 QXZQSLBCRVTNIS-UHFFFAOYSA-N 432.431 4.303 0 1 IIAF CN1CCN(c2nc(SCc3ccccc3)nc3sc(=Nc4ccccc4)[nH]c23)CC1 1857774259 GHGIRCCYCNWNBD-UHFFFAOYSA-N 448.621 4.296 0 1 IIAF CCCS(=O)(=O)NC[C@@H]1C=C(C)[C@@H](CC(=O)N(C)Cc2ccccc2)C[C@H]1C(C)C 2356338366 VELFJVWFMLNHIG-VJBWXMMDSA-N 434.646 4.219 0 1 IIAF CC(C)CCC[C@H](OC(=O)c1ccccc1)[C@@H]1C(=O)CO[C@@H]1COC(=O)c1ccccc1 2356407669 HRJWHNUFVIACBL-VXNXHJTFSA-N 438.520 4.479 0 1 IIAF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]21)CO[C@@H]3O 2356616580 YMYZEYRNPFVYQM-NTTFCCQQSA-N 446.628 4.461 0 1 IIAF CN(C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1 590474 PBBGIYKMAVNTAL-UHFFFAOYSA-N 432.545 4.213 0 1 IIAF CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 760171 FDGWNGQXQRILBU-GGAORHGYSA-N 436.552 4.246 0 1 IIAF CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N21 1656508 LFLATYJCVQVKIN-HJOGWXRNSA-N 440.547 4.231 0 1 IIAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4207123 PTQBPXNXFFXWON-WKHFQEMYSA-N 442.943 4.250 0 1 IIAF O=C(NCCCN1CCCC1)[C@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4295697 QKODOJLZSLVKEH-UNMCSNQZSA-N 429.923 4.173 0 1 IIAF CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4cncn4C)c3)o2)c1 13611334 PQZKVWILKSYPCO-UHFFFAOYSA-N 438.509 4.288 0 1 IIAF Cc1cc(COc2ncc(C(=O)N[C@@H]3CCCC[C@H]3O)cc2-c2ccc(Cl)cc2)on1 36520873 YQVCVIQDCQDHGW-NHCUHLMSSA-N 441.915 4.311 0 1 IIAF Cn1c(CN2CCN(c3nc(Cl)ccc3C(F)(F)F)CC2)nc2ccc(F)cc21 45352166 TYCBGPBQBPMPFI-UHFFFAOYSA-N 427.833 4.102 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2cc(Cl)cc3c2O[C@H](C(F)(F)F)C(C(=O)O)=C3)cc1 66066615 SRZRYXSPNGRFHP-INIZCTEOSA-N 447.818 4.170 0 1 IIAF Cc1cc(CN2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O 66251369 AXPYHUHWSHJTCI-GOSISDBHSA-N 437.323 4.368 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c[nH]nc1-c1cc(Cl)sc1Cl 73140349 DFBQOHPMHCJVDJ-UHFFFAOYSA-N 442.324 4.026 0 1 IIAF Cc1c2ccccc2nc2c1c(=O)n(-c1ccccc1)n2CC(=O)N(C)Cc1ccccc1 73196868 VFEYCZNUOULPBH-UHFFFAOYSA-N 436.515 4.307 0 1 IIAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82185134 GQMKJLWTNMNJGW-UHFFFAOYSA-N 448.958 4.013 0 1 IIAF Fc1ccc(CCNc2ncnc3c2nc(-c2ccoc2)n3CCN2CCCCC2)cc1 82187128 WRGHUZAQIFXAOI-UHFFFAOYSA-N 434.519 4.366 0 1 IIAF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3CCCCN(Cc4ccncc4)C[C@H]23)cc1 95875750 NVEIVOREEUZLET-STROYTFGSA-N 443.591 4.182 0 1 IIAF CCC[C@@H]1COC(=O)N1c1cc(C(=O)N[C@@H](C)c2cnccn2)cc(-c2ccc(C)cn2)c1 113542681 UEVNZQNHRPYYLZ-FXAWDEMLSA-N 445.523 4.463 0 1 IIAF C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 118933490 XJZGNVBLVFOSKJ-JIGKHYTBSA-N 436.677 4.383 0 1 IIAF in-man Cc1nc(NC(=O)c2cc(CN)cnc2C(F)F)[nH]c1-c1ccc(C(F)(F)F)cc1 148165761 KWFIMZXADAGDBO-UHFFFAOYSA-N 425.361 4.448 0 1 IIAF CC1(N(C[C@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)CCC1 148580556 GHSXXUNSOBAOCY-JOCHJYFZSA-N 436.524 4.028 0 1 IIAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(Cl)cc1 199682087 GTLOCDKNYFCLNI-DNQXCXABSA-N 447.044 4.202 0 1 IIAF Cc1ccc(NC(=O)CSCCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 586971063 SHPWXIIOWCTDGS-UHFFFAOYSA-N 429.855 4.200 0 1 IIAF Brc1cnc(Br)c2[nH]c(-c3csc([C@H]4CCCO4)n3)nc12 587015829 CFZJWMAPKALSNQ-MRVPVSSYSA-N 430.125 4.458 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2c1 587080813 SSHAKFQDIQKCGB-KRWDZBQOSA-N 445.976 4.019 0 1 IIAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1O[C@@H](C(=O)O)c1ccccc1 587400817 PASXILOIUKUESP-JTHBVZDNSA-N 433.460 4.497 0 1 IIAF COc1cc2c3c(c1)O[C@@](C)(CCS(=O)(=O)c1cc(Cl)ccc1Cl)[C@@H](C2)C3=O 587448075 HPKBFSIRSWZSOE-XOBRGWDASA-N 441.332 4.372 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C=C(c4ccc(OC)c(O)c4)Oc4cc(O)ccc41)[C@@H](C2)C3=O 587449349 BGFCDGGQXCZCOM-QYBDOPJKSA-N 444.439 4.191 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc4c(ccn4S(=O)(=O)c4ccccc4)c1)[C@@H](C2)C3=O 587451361 XKEXTMDQRCNGET-CPJSRVTESA-N 445.496 4.376 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](/C=C/N(C)C)(c1nn(CC)cc1Br)CC2=O 587460318 TUQKGLRGZNKTAR-RQWLHQTBSA-N 448.361 4.260 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc3cnc(Br)cn23)N1 587679572 GIIOWYFFJQDZGV-ZKANADHPSA-N 440.114 4.017 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(C(F)(F)F)cccc12 587710810 FIGICCDZPMAKSR-CQLKUDPESA-N 429.211 4.337 0 1 IIAF CC(=O)Nc1cccc([C@]2(/C=C/N(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587742264 QQNXHZJUUFVKLR-FYJVZOODSA-N 446.364 4.400 0 1 IIAF C[C@@]1(c2ccc(F)cc2Br)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962623408 BLYHNLMVWQOJAX-GUYCJALGSA-N 448.210 4.349 0 1 IIAF COc1cc2c(cc1OC)[C@@H](c1cc(Br)cc3c1OCOC3)N(C)[C@H](C)C2 962625051 MCWVOTWBLWIHJT-ODXCJYRJSA-N 434.330 4.299 0 1 IIAF COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12NCCc1cc(-c3ccccc3)ccc12 962665031 LCQZVVWJXMPTRH-XCZPVHLTSA-N 426.560 4.390 0 1 IIAF COC(=O)[C@H]1CCN(Cc2ccccc2)C[C@@]12NCCc1cc(-c3ccccc3)ccc12 962666470 JYSCJXBWJDSQLZ-IAPPQJPRSA-N 426.560 4.390 0 1 IIAF Cc1csc(N2CCC3(CC2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c23)n1 963190956 YRZVDOBAYMBSMC-ZDUSSCGKSA-N 445.894 4.218 0 1 IIAF Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(=NCc3ccccc3)[nH]1)CCCCC2 1857556228 RCOUFBHYCURAJB-UHFFFAOYSA-N 425.536 4.131 0 1 IIAF CN(C)C(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(N(C)C)cc4)cn23)c1 61905238 XGHLRZZPJZYOGS-UHFFFAOYSA-N 427.508 4.004 0 3 IIAF Cc1cccc(C)c1NC(=O)[C@@H]1c2ccccc2OCC(=O)N1Cc1ccc2c(c1)OCO2 95605764 HBFYZVCOJADKGF-VWLOTQADSA-N 444.487 4.133 0 3 IIAF CC(C)C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N21 1656507 LFLATYJCVQVKIN-SMIHKQSGSA-N 440.547 4.231 0 1 IIAF C[C@H](c1ccon1)N(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 12048777 ORVGDTNWSQWPOP-OAHLLOKOSA-N 440.507 4.127 0 1 IIAF COc1cccc(-c2cc(=O)c3cc(OCCCCCN4CCC(O)CC4)ccc3o2)c1 13454424 POPCAXNXWKGYAL-UHFFFAOYSA-N 437.536 4.474 0 1 IIAF CCC[C@H](C[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26987703 GEADEWLQJFNDLL-ZBOCUJCQSA-N 430.585 4.437 0 1 IIAF C/C=C(/C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C(C)=C\C 33985291 RVGGCRQPGKFZDS-UWOGZXHISA-N 426.465 4.393 0 1 IIAF endogenous,in-man COc1cc(O)c2c(c1)/C=C/CC(=O)OCCCCCCOC(=O)CCC[C@H](C)OC2=O 40878371 WJVFDVOEFGZFED-VMSUTVGLSA-N 448.512 4.180 0 1 IIAF COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4ccccc4)cc23)c1 45316633 SOIXCSDNRHWOEM-UHFFFAOYSA-N 447.516 4.227 0 1 IIAF CCCCC(=O)N(CCCN)[C@H](CC)c1nc2ccsc2c(=O)n1Cc1ccccc1 72118409 NDMQEWRLRDQSCX-HXUWFJFHSA-N 440.613 4.325 0 1 IIAF c1ccc([C@H](c2ccco2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 95610679 TXENEMRXNGJVES-XMMPIXPASA-N 436.519 4.320 0 1 IIAF O=S(=O)(c1cccc(F)c1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(/C=C/c2ccccc2)cc1 100096344 MJTXLWYIGUTSHO-IFZJLCOISA-N 434.536 4.125 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC4CC4)c3Cl)C2)cc1 169709374 SRTVPPBQONLUBH-MGPUTAFESA-N 428.964 4.412 0 1 IIAF O=S(=O)(Cc1nc2ccc(Br)cc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951570 YWZBWHCJFMSYAD-UHFFFAOYSA-N 449.374 4.258 0 1 IIAF CC1CCC(NS(=O)(=O)Cc2nc3cc(OC(C)C)c(Br)cc3[nH]2)CC1 586952776 LGEYXVSSSUQAFE-UHFFFAOYSA-N 444.395 4.111 0 1 IIAF CN1CCN(c2ccc3nc(COc4ccc(Cl)cc4Br)[nH]c3c2)CC1 586977475 WKYOYCCJRSLXRS-UHFFFAOYSA-N 435.753 4.310 0 1 IIAF O=S(=O)(c1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1)N1CCOCC1 587054627 PHVFJQHTQYRHKM-DAXSKMNVSA-N 438.336 4.061 0 1 IIAF CCS(=O)(=O)c1ccc2nc([C@@H](c3ccccc3)N(C)C(=O)OC(C)(C)C)[nH]c2c1 587190135 GSQWGPCBTLARFT-LJQANCHMSA-N 429.542 4.313 0 1 IIAF CCOC(=O)[C@@]1(c2ccc(N(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338449 QDAHVMDTNOVTJD-BVAGGSTKSA-N 449.478 4.415 0 1 IIAF COc1cc2c3c(c1)O[C@@](CCC(=O)O)(CCC(=O)c1ccc(Cl)cc1)[C@@H](C2)C3=O 587422637 RFXXGHKJFZIMMM-GAJHUEQPSA-N 428.868 4.363 0 1 IIAF Cc1ccc([C@]2(CCn3cncn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587579172 CGZLMPWELHDQHY-RDGATRHJSA-N 427.460 4.240 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1[C@H]1CCN(C(=O)OCc2ccccc2)C1 587585016 BZQFDSZGONDIIX-FKRCVWNDSA-N 445.471 4.381 0 1 IIAF CC(=O)Oc1cc(OC(C)=O)cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587601504 SKWWQQPGUFLYCA-WIOPSUGQSA-N 448.427 4.120 0 1 IIAF CCOC(=O)CCC1(CCC(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587792723 CJWHPBDFAUXCPH-ZDUSSCGKSA-N 444.341 4.004 0 1 IIAF CC(=O)Nc1nc2ccc(OCC3=NN(C(C)=O)[C@@H](c4ccc(Cl)cc4)O3)cc2s1 653792967 HOYARANPKDGPKM-LJQANCHMSA-N 444.900 4.178 0 1 IIAF C[C@@]1(CCCCO)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023280 SSADAVBCFOQXNI-HYBUGGRVSA-N 440.927 4.351 0 1 IIAF Cc1ncc([C@H](CNC(=O)c2c(Cl)ccc(F)c2Cl)N2CCC(F)(F)CC2)cn1 1772577370 AXGMSNUKRWJXFR-HNNXBMFYSA-N 447.288 4.433 0 1 IIAF COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)c3cnccn3)c(OC)c2)ccc1O 1772604347 TZPGQDYVFDPXGM-SJORKVTESA-N 436.508 4.476 0 1 IIAF COc1ccccc1N1CCN(C[C@H]2COCC(c3ccccc3)(c3ccccc3)O2)CC1 1857566161 FBWZMWVPZRCOTO-VWLOTQADSA-N 444.575 4.176 0 1 IIAF C[C@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H](C)C2CC2)[nH]1)c1ccccc1 1857772720 YJZZCQZAKQBAMU-UONOGXRCSA-N 428.462 4.180 0 1 IIAF CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CCC(=O)[C@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1 2356410744 QWVOGENNJWSIPL-HDRNLTLMSA-N 435.520 4.004 0 1 IIAF CNC(=O)N(Cc1cccc(C(F)(F)F)c1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 763054 ZXCODKMTADTOLG-KRWDZBQOSA-N 435.446 4.248 0 1 IIAF COc1cc([C@H]2c3cc4c(cc3O[C@@H](N3CCCCC3)[C@@H]2C)OCO4)cc(OC)c1O 1644278 VBMAFJMJCVORJE-MQWOPBJLSA-N 427.497 4.111 0 1 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)cc1F 4206372 HKRUVSKVPFWTJR-FNHZYXHNSA-N 425.287 4.111 0 1 IIAF CCN(CC)C(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(SC)cc1 9936732 INHKVKHZSWYEPG-FCHUYYIVSA-N 442.581 4.205 0 1 IIAF CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)cc1 13526707 KUMPFBFGBNPMID-UHFFFAOYSA-N 431.436 4.067 0 1 IIAF COc1cccc2c1C[C@@]1(CCCCN1CCCCNC(=O)c1ccc(F)cc1)CO2 13759922 ZEVJZQFRPPUZBU-VWLOTQADSA-N 426.532 4.204 0 1 IIAF COc1ccc([C@@H]2Sc3c(ccc(Cl)c3Cl)N(CCN(C)C)C(=O)[C@H]2O)cc1 27732668 IJGMQGJBRDNOQJ-ROUUACIJSA-N 441.380 4.105 0 1 IIAF O=C(O)C1=C(C(=O)Nc2ccc(OCc3c(F)cccc3Cl)c(Cl)c2)COC1 28523361 GOGSHDUZMWCNCO-UHFFFAOYSA-N 426.227 4.061 0 1 IIAF CS(=O)(=O)c1ccc(-c2ccc3c(Nc4ccc(F)cc4)c(C(N)=O)cnc3c2)cc1 28960671 RTWBLNOSOIEHFD-UHFFFAOYSA-N 435.480 4.287 0 1 IIAF Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1 29135604 ROAQTOJEPYCOEK-UHFFFAOYSA-N 430.390 4.282 0 1 IIAF COc1cc2ncn(-c3cc(OCCCc4ccccc4)c(C(N)=O)s3)c2cc1OC 40406434 ZRDJTQFOUXSKBC-UHFFFAOYSA-N 437.521 4.215 0 1 IIAF COc1cccc(N2CCN(CCNCCOc3ccccc3)[C@@H](Cc3ccccc3)C2)c1 59790632 ITTSTANOIKJYSI-SANMLTNESA-N 445.607 4.097 0 1 IIAF O=C(c1c(Cc2c(F)cccc2Cl)n(-c2ccccc2)c2ccncc12)N1CCNCC1 72180412 CQCKANIIWHCLDP-UHFFFAOYSA-N 448.929 4.454 0 1 IIAF COc1cccc(C(=O)NCc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1 82158389 RYLLQWXUGUNWBE-UHFFFAOYSA-N 445.475 4.378 0 1 IIAF CC(C)c1ccc(NC(=O)c2cccnc2)c(N2CCN(c3nsc(Cl)n3)CC2)c1 84632096 WVBPQVGONTVQDR-UHFFFAOYSA-N 442.976 4.289 0 1 IIAF O=C(Nc1cc(F)ccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2CC1CCCC1 95894235 WTRKDMMOUQDFDS-RJGXRXQPSA-N 427.495 4.336 0 1 IIAF O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2Cc3n[nH]cc3[C@H]1c1cc(Cl)ccc12 96906461 UTRSFQSRENQBHC-QZTJIDSGSA-N 439.846 4.473 0 1 IIAF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@@H](C2)N3Cc2ccoc2)c2cncnc2)cc1 101020443 RHQTZFHLUARZTD-ZEQRLZLVSA-N 428.536 4.448 0 1 IIAF CCCOc1ccc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)cc1OC 103539644 JRGPARNQXYHSKW-HSZRJFAPSA-N 440.540 4.151 0 1 IIAF CCCc1c(OCc2ccc(Oc3ccc(-c4nnn[nH]4)cn3)cc2)ccc(C(C)=O)c1O 148678779 MYILMZHFZQOVQK-UHFFFAOYSA-N 445.479 4.494 0 1 IIAF COc1ccc(CN2CCN([C@@H](c3ccccc3)[C@@H](O)c3ccc(OC)cc3)CC2)cc1 169330573 CXQVHCCMMNXESQ-SVBPBHIXSA-N 432.564 4.296 0 1 IIAF COC[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)[C@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@@H]12 169334485 KNXDILKOIQXPQV-INYSMAPRSA-N 449.547 4.487 0 1 IIAF O=C1CC[C@@]2(OCCCc3ccccc3)[C@@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5 169360146 GJFLZGCDXSDABO-ODZKJMSWSA-N 443.587 4.477 0 1 IIAF C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F 169702974 NZASLBMMFRPVKI-ZWKOTPCHSA-N 429.254 4.068 0 1 IIAF COc1ccc(OC)c(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)c1 203007698 SDJNMPYFPBDMGD-UHFFFAOYSA-N 445.321 4.213 0 1 IIAF CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1 208541091 BUAAXOZBOZWLJY-UHFFFAOYSA-N 445.441 4.430 0 1 IIAF O=c1c2cc(OCc3ccccc3)ccc2nc2n1CCCN2CCCN1CCCCC1 299829146 KONKWDVSMVGCDB-UHFFFAOYSA-N 432.568 4.062 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 299886819 XUYXOBNCLOSQNT-TUNNFDKTSA-N 440.952 4.213 0 1 IIAF NS(=O)(=O)c1ccc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2c1 587015217 GWTJDCZCPVLITR-UHFFFAOYSA-N 425.322 4.308 0 1 IIAF CN(C)C(=O)c1ccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2c1 587053221 BMELHBCEQDEQAD-UHFFFAOYSA-N 441.318 4.449 0 1 IIAF Cc1cccc(C(=O)[C@]2(c3ccc4ncnn4c3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587524938 LFNWQYWADYSIQY-AREMUKBSSA-N 438.487 4.055 0 1 IIAF C[C@H](Oc1cccnc1)[C@]1(/C=C/N(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569221 FYEHTDXDKGMYJS-KQLALJNPSA-N 432.476 4.030 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(F)(F)C(=O)O)cc2)N1 587714569 AFGJAZGCODFLTC-FVMDXXJSSA-N 430.220 4.268 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587793986 FXTOSHWMTBVMLW-FPTDNZKUSA-N 448.332 4.197 0 1 IIAF COC(=O)/C=C\[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806712 ILPGOPOIZWANNX-IQFZVEGHSA-N 434.305 4.104 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811877 XQSKYALMCAIOMX-FPTDNZKUSA-N 448.332 4.381 0 1 IIAF COc1cc(O)cc(-c2cccc(-c3nc4ccc(C5=C(C)CC(=O)NN5)cc4[nH]3)c2)c1 587933056 UFXFDNPANZWKMX-UHFFFAOYSA-N 426.476 4.367 0 1 IIAF CC(C)c1cccc(OCCN2[C@H]3CC[C@H]2CC(NS(=O)(=O)c2cccc(F)c2)C3)c1 653688503 BTZVGHPJECWTNY-VXKWHMMOSA-N 446.588 4.302 0 1 IIAF CC(C)c1ccc2c(c1)c(=O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)cn2CCN(C)C 653738941 XTQMJLVUSHJRJB-UHFFFAOYSA-N 435.612 4.385 0 1 IIAF COc1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3Br)cc2)cn1 653786052 CQENBFBGKGJEAC-UHFFFAOYSA-N 441.281 4.101 0 1 IIAF C[C@@]1(c2cccc(NC(N)=S)c2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964850 YIGLMOFPJUMHOV-FQEVSTJZSA-N 435.515 4.276 0 1 IIAF Cn1c([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)nc2ccc(Cl)cc21 963133835 CPAQZSMIESIOSB-LSDHHAIUSA-N 448.932 4.019 0 1 IIAF Cc1c([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)[nH]c2ccc(F)cc12 963144451 MZOVSNFPPZYCSR-DOTOQJQBSA-N 431.489 4.408 0 1 IIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccccc2)(c2ccncn2)N1 963176122 CGRXZPQQTPIISN-FXAWDEMLSA-N 433.817 4.040 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CC[C@@H]1C1CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807178 JDNOVXSXTZVSIJ-NFQMXDRXSA-N 444.531 4.468 0 1 IIAF O=C(COc1c(-c2ccccc2)oc2ccccc2c1=O)Nc1ccc2c(c1)COC2=O 1857542644 CWWSDSMEMDBKEH-UHFFFAOYSA-N 427.412 4.148 0 1 IIAF CCN(CC)c1nc(Nc2ccc3n[nH]cc3c2)nc(OC(C(F)(F)F)C(F)(F)F)n1 1857628582 AAXATTIXEDXYSO-UHFFFAOYSA-N 449.359 4.210 0 1 IIAF Cc1noc(C)c1-c1nn(Cc2ccc(C(=O)N3CCCCC3)cc2)c(=O)c2ccccc12 1857759234 KLAIBZYUZHTSMV-UHFFFAOYSA-N 442.519 4.343 0 1 IIAF COc1ccccc1[C@@H](NC(=O)C1CCN(CCOc2ccccc2)CC1)c1ccccn1 61928667 IVWUECOXQHJUBD-AREMUKBSSA-N 445.563 4.087 0 3 IIAF O=C(N[C@@H]1CCCCN(Cc2cccc(C(F)(F)F)c2)C1=O)c1c(F)cccc1F 199411239 WRGVFXVZFIZMKF-QGZVFWFLSA-N 426.385 4.295 0 3 IIAF Cc1ccccc1CN1CCN2C=C(C(=O)Nc3cccc(C(F)(F)F)c3)OC2=NC1=O 205225711 IEKVYVLIRLNGCU-UHFFFAOYSA-N 444.413 4.118 0 3 IIAF CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@]12C)OCC(C)(C)N5O 4083419 UESFYAABWVZXOY-NBIHEYJHSA-N 435.605 4.128 0 1 IIAF biogenic Cc1c(Cl)cccc1-n1nc(C)c2c(C)cc(=O)n(CC(=O)NCc3ccccc3)c21 8583760 HDCFEDOHVRNHOQ-UHFFFAOYSA-N 434.927 4.082 0 1 IIAF COc1cc2c(Nc3cccc4occc34)ncnc2cc1OCCCN1CCOCC1 13559413 AWWZYQVCCFNGQX-UHFFFAOYSA-N 434.496 4.229 0 1 IIAF CC1(C)CC(=O)c2c(C(F)F)nn(-c3ccc(C(N)=O)c(NC4CCSCC4)c3)c2C1 36741080 NHINEJBPKYMQBF-UHFFFAOYSA-N 448.539 4.371 0 1 IIAF CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc4ccccc4c3)c2C1)c1ccccc1 53242670 NMLXJFSXXUHYMH-QFIPXVFZSA-N 426.476 4.045 0 1 IIAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c(F)cccc45)CC3)nc2N1 71318368 PZKFEDNPDKFAPL-UHFFFAOYSA-N 448.542 4.240 0 1 IIAF CS(=O)(=O)c1ccc(-n2nc(CNC(=O)Nc3ccccc3)cc2-c2ccccc2)cc1 71330472 XDQFITMNLDASHJ-UHFFFAOYSA-N 446.532 4.265 0 1 IIAF Cc1ccc(F)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73196291 REUHDVMAKJBPJL-AATRIKPKSA-N 432.503 4.154 0 1 IIAF COc1ccc(C2=NN(C3=NC(=O)CS3)[C@H](c3ccc(Br)cc3)C2)cc1 73295095 VYIOEWGYVSVAKJ-KRWDZBQOSA-N 430.327 4.238 0 1 IIAF CCCn1cc(-c2ccc(CN3C(=O)[C@@](O)(C(F)(F)F)c4ccccc43)c(F)c2)cn1 95593670 OGVDZOAAOLIXTQ-OAQYLSRUSA-N 433.405 4.396 0 1 IIAF CCC1(CC)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccccc2O1 144163392 SKAWWOYTXWKXPA-HXUWFJFHSA-N 438.528 4.231 0 1 IIAF COc1cc(N[C@H](C)CCCN[C@H](C)CCCN[C@@H](C)CCCN)c2ncccc2c1 169321355 PSAFBEOKBZJKDD-PWRODBHTSA-N 429.653 4.299 0 1 IIAF C=CC(=O)NCCCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(C)ccc21 210440833 HMIAIAGVTIVZPZ-UHFFFAOYSA-N 430.430 4.308 0 1 IIAF C[C@H](Nc1ncc(Cl)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(Cl)c(Cl)cc1F 221679469 JILITIHKUXGCRP-PSQXESDUSA-N 449.697 4.455 0 1 IIAF CC[C@H](Sc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)[C@H](C)O 257855981 MKCHHXTWUNRKMA-YFCBFYPYSA-N 445.408 4.270 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1 586948012 CQHVNGCYULANSB-UHFFFAOYSA-N 434.521 4.041 0 1 IIAF COc1nccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 586956389 JGQMSBAJZYKGLU-UHFFFAOYSA-N 440.912 4.038 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cccc(C(=O)OC)c3[nH]2)c1 587051582 YRWOENZMJMXQMN-ZHACJKMWSA-N 440.887 4.393 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3c(F)cnc(Cl)c3[nH]2)[C@H]1c1ccccc1Cl 587062121 TWXOTCIOAQQEFY-KPZWWZAWSA-N 437.302 4.498 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2cc(F)cc(Br)c2[nH]1)C[C@@H]1CCCO1 587197062 HRGLCAFLHHEPEK-LBPRGKRZSA-N 428.302 4.381 0 1 IIAF O=C(O)c1ccc(CNS(=O)(=O)c2ccc(-c3cc4c5c(cccc5n3)CC4)cc2)cc1 587216508 CPJBBCHGKIWJHH-UHFFFAOYSA-N 444.512 4.177 0 1 IIAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1ccnc1 587752361 CFYSHMBDDUCHPF-ZSEKCTLFSA-N 430.321 4.465 0 1 IIAF Cc1ncc(C)c(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)n1 653769205 ACJRRSRGOOSZDR-UHFFFAOYSA-N 426.476 4.414 0 1 IIAF CC(C)(CC(=O)O)C[C@@]1(c2ccccc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962635188 IPMMRQFEQWFXBM-RRPNLBNLSA-N 446.547 4.468 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1C=CCC[C@@H]1[C@@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975812 MTILGGNBVPTHKA-VCZPNBCRSA-N 442.890 4.118 0 1 IIAF Cc1ccc([C@@]2(c3cccc(CN4CCOCC4)c3)NCCc3ccc(O)cc32)cc1C 963341950 OZAQTGSRVUEWPN-MUUNZHRXSA-N 428.576 4.279 0 1 IIAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC[C@H]3CCO3)c12 1772577574 LVBYHBWUWBGNCF-MRXNPFEDSA-N 430.505 4.348 0 1 IIAF O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ncc(-c2ccccc2)cn1 1772623390 SDXJRGVYVVRHRO-UHFFFAOYSA-N 433.475 4.103 0 1 IIAF CCCNC(=O)[C@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1 1772631496 WGRPHWRYJIJBBU-DGYXAIABSA-N 426.601 4.166 0 1 IIAF COc1c(C(C)C)cc2c(c1OC(C)=O)[C@@]13CCC[C@@](C)([C@@H]1CC2)[C@H](OC(C)=O)OC3=O 1857571243 ZHKLRQDNLMPQEM-LVEBQJTPSA-N 444.524 4.180 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CN2 2356375095 PJCWEEQFPAZSDK-RCJRMTDDSA-N 431.661 4.338 0 1 IIAF C[C@@H](O)c1onc(-c2ccccc2)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2356407722 ITYJNQXCYKVMIQ-OAHLLOKOSA-N 445.441 4.376 0 1 IIAF CN[C@H](C)[C@@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C 2356535923 CKPYTJMQMXEYGC-CECSFOMZSA-N 430.677 4.115 0 1 IIAF C[C@H]1CC[C@@H]([C@@](C)(O)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)NC1 2356682957 BMGBVZMEIAHUFA-YKENWKNBSA-N 431.661 4.036 0 1 IIAF COc1ccc([C@@H]2O[C@@H](C)[C@@H]3C(=O)N4CCc5c([nH]c6ccccc56)[C@@H]4C[C@@H]3N2C)cc1 199737168 VBUJRQDNURDMFB-TWDVMYMZSA-N 431.536 4.040 0 3 IIAF Cc1nc2cnccc2n1-c1ccc(C2=Nc3cc(Br)cnc3NC(=O)C2)cc1 13743164 UJLIYESUVFAKMY-UHFFFAOYSA-N 447.296 4.349 0 1 IIAF Cn1cc(CN2C[C@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)c2ccccc21 15675141 XCHJRBBIWOFMMJ-UTKZUKDTSA-N 440.906 4.253 0 1 IIAF biogenic CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@@H](C(=O)OC)C(O)=C32)cc1 82230776 KNVBEFLWOLZHKK-MMACOIQUSA-N 441.524 4.490 0 1 IIAF CCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC(F)F 104060272 WLHAQVYGRUVHDO-NXXVSJRMSA-N 429.221 4.144 0 1 IIAF C[C@H](Sc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 139684786 VAFGRMAYAKICTQ-UXMMLNGASA-N 445.408 4.270 0 1 IIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1OC(=O)/C=C/c1ccc(Cl)cc1 169350263 QGOOQKIRLCMCRB-YAAVIUAOSA-N 430.928 4.324 0 1 IIAF CCNC(=O)Nc1ccc(-c2cncc(N[C@@H](CCOC)c3ccccc3)n2)cc1OC 201342112 UCQLWABKQQZCTK-IBGZPJMESA-N 435.528 4.483 0 1 IIAF Cc1cc(=O)oc2ccc(OC/C=C/CCn3cnc4c(N5CCCCC5)ncnc43)cc12 205837514 LIFICNZLRORTHU-XVNBXDOJSA-N 445.523 4.257 0 1 IIAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1F)N(c1cc(C)c(=O)n(C)c1)C2=O 261129287 KUCAMLWGYMEYGQ-IBGZPJMESA-N 426.879 4.076 0 1 IIAF O=C1NCN(c2ccccc2)C12CCN([C@@H]1CC3(CCSCC3)Oc3ccccc31)CC2 473122698 JSOPGXDKZROSHL-JOCHJYFZSA-N 449.620 4.205 0 1 IIAF NS(=O)(=O)c1ccc2nc(/C=C\c3ccc(-c4ccc(Br)cc4)o3)[nH]c2c1 586996970 ACUCSYNOFFARLN-POHAHGRESA-N 444.310 4.403 0 1 IIAF COC(=O)c1cc2[nH]c(/C=C\c3cc4c(cc3Br)OCO4)nc2cc1OC 586998240 HRMQKIUMTDKFFS-ARJAWSKDSA-N 431.242 4.020 0 1 IIAF CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)C2CC2)c2nc3cccc4c3c(c21)-c1ccccc1C4=O 587107185 QJWCBUIRIVUHPQ-HXOBKFHXSA-N 439.467 4.128 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccn1S(=O)(=O)c1ccccc1 587607226 LIONXBZBJSSKNV-XUZZJYLKSA-N 447.468 4.134 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(Cl)cn3)c(=O)c3ccccc23)c(O)c1 587665777 QDWFYQNUSUYXCV-UHFFFAOYSA-N 448.910 4.352 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(c2ccc(Br)cc2)N1 587683541 UQFKLNLPTSIJDT-DYZYQPBXSA-N 429.127 4.121 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccncc2)N1 587707274 SQRWXHPICBXCSD-BTDLBPIBSA-N 431.227 4.283 0 1 IIAF COc1ccc(-c2nc3c(Br)cnc(Br)c3[nH]2)c(OC)c1C 587786028 ATRDNQIYAYFUNY-UHFFFAOYSA-N 427.096 4.476 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1CCCc3cccc2c31 587790832 JARZQQDKRWRCFJ-YTEVENLXSA-N 443.316 4.101 0 1 IIAF CCOC(=O)COc1ccccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587795244 RBHDIBDUAHBTTC-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H]1CCc2nnc(CC)n2C1 587866600 NSWJWCFNGZKPGS-CQSZACIVSA-N 433.434 4.024 0 1 IIAF O=C(O)Cc1ccc(Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc1 587960600 FHOXRKLWBZYOHN-UHFFFAOYSA-N 429.192 4.442 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2ccc(O[C@H]3CCCCO3)cc2)N1 962646168 WSVSJKFQFJBVKD-XKGZKEIXSA-N 437.414 4.179 0 1 IIAF CCOc1ccc2c(c1)OC(N)=C1C(=O)N(CCc3ccc(Cl)cc3Cl)C(=O)C[C@@H]12 1857761000 AODSTWJJAZEPSX-MRXNPFEDSA-N 447.318 4.040 0 1 IIAF CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C 2356789644 DOBFGLPUSGATHN-DWDDBWLHSA-N 447.575 4.195 0 1 IIAF COc1ccc(NC(=O)OC[C@@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1 2356810102 AWKHOOSLRGVYJA-LMNJBCLMSA-N 448.523 4.480 0 1 IIAF COc1cc(OC)c2ccc(=O)oc2c1[C@H](CCN1CCCC1)c1ccc(N(C)C)cc1 13659964 WVIBUSDBMIHQHI-HXUWFJFHSA-N 436.552 4.494 0 3 IIAF C(=C/c1ccccc1)\CN1CCN([C@@H](c2cccs2)c2nnnn2C2CCCC2)CC1 72138589 FUIUZGKAQLNENV-LNLBBOMNSA-N 434.613 4.270 0 3 IIAF COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(C)n2)[C@@H]1c1ccc(F)cc1 3650651 NUVIPXXNCHPZIM-GOTSBHOMSA-N 433.483 4.095 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](CO)[C@@H](C)CC)c1 4076083 WIFBWVNXJGPXEJ-PYVTWUMVSA-N 444.959 4.354 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCC(C)(C)CO 4154303 PDUNYKSBMNSLLA-TZIWHRDSSA-N 448.922 4.104 0 1 IIAF O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1[C@@H](CN1CCOCC1)c1ccccc1 13488435 NTNGSUZTJSVAHC-QFIPXVFZSA-N 428.454 4.456 0 1 IIAF CS(=O)(=O)c1ccc(-c2[nH]c(I)cc2-c2ccc(F)cc2)cc1 13743570 OQCWBVYFVMDDHP-UHFFFAOYSA-N 441.265 4.496 0 1 IIAF CCN(CCN(C)C)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br 13794836 FQYBIKNWBCYFQI-UHFFFAOYSA-N 445.409 4.398 0 1 IIAF COc1ccc(S(=O)(=O)Nc2cccc(-c3cc(N)n(-c4ccc(C)cc4)n3)c2)cc1 26381787 ZQXHIJJUNZUUIU-UHFFFAOYSA-N 434.521 4.239 0 1 IIAF Cn1c(COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc2ccc(-c3ccccc3)nc21 26830085 VAXPHAUJUYIUHV-HXUWFJFHSA-N 444.516 4.108 0 1 IIAF CN1C(=O)CSc2ccc([C@H](Cn3ccnc3)OC(=O)c3ccc(Cl)cc3)cc21 28530521 KAVVAOMJOKJIGQ-SFHVURJKSA-N 427.913 4.203 0 1 IIAF FC(F)(F)c1nc2c(N3CCN(Cc4cccc5[nH]c(=S)[nH]c45)CC3)cccc2[nH]1 42920190 LQBROJKIGRWRDQ-UHFFFAOYSA-N 432.475 4.443 0 1 IIAF Cc1cc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)on1 72184936 FPBNSQACIXISSP-NRFANRHFSA-N 444.457 4.381 0 1 IIAF Cc1nn(-c2ccccc2)c(NS(=O)(=O)C2CCCCC2)c1C(=O)N[C@@H](C)C(C)(C)C 73195877 OXMJHPPXJIHMMG-KRWDZBQOSA-N 446.617 4.420 0 1 IIAF C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1cc(F)ccc1C(N)=O 95563155 GPUXTAWXWZICAT-UIOOFZCWSA-N 449.501 4.353 0 1 IIAF CC1=N[C@@H]2CCN(C(=O)Cn3cc(-c4ccc(F)c(C)c4)nc3-c3ccccc3)C[C@H]2O1 96284551 WYMYQEHQOIOBNL-FYYLOGMGSA-N 432.499 4.083 0 1 IIAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(Cc5ccccc5F)C[C@@H]3N4)cc2)c1 100109025 MMNQAUQQDWQNRV-GPOLMCQNSA-N 429.539 4.134 0 1 IIAF O=C1NC(=O)C2(c3ccccc3-c3ccccc32)N1S(=O)(=O)c1ccc2ccccc2c1 299852525 UDNWTBGZZKWBQB-UHFFFAOYSA-N 440.480 4.005 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(OC)cc1 299880756 MUYITSNEJWTENS-UFULLKMPSA-N 427.497 4.100 0 1 IIAF O=S(=O)(NCCCN1c2ccccc2CCc2ccccc21)c1ccc2c(c1)OCO2 473136021 MVIJRMMQDZPURH-UHFFFAOYSA-N 436.533 4.021 0 1 IIAF CC(=O)N[C@@H](Cc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1ccc(Br)cc1 586984803 IYSYBBVMVXAGFE-LBPRGKRZSA-N 438.228 4.067 0 1 IIAF CN(C)C(=O)c1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586985714 QIJARDSHEVIVEB-LJQANCHMSA-N 427.346 4.212 0 1 IIAF Clc1cnn2c(-c3nc4nc(Br)c[nH]c-4n3)cc(-c3ccccc3)nc12 587081021 JVCUACCTOKUJJJ-UHFFFAOYSA-N 426.665 4.097 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(c3ccc(Cl)nn3)CC2)N1 587704559 JHOZSENFHJMNMM-NSHDSACASA-N 425.733 4.062 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(Cc3ccccc3)C(=O)C23CC3)N1 587762332 SMIDLSABYQVVTP-PEBXRYMYSA-N 429.333 4.140 0 1 IIAF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)cc(-c2ccc(F)cc2)c1O 587946889 ZSUKEZAOPIPVEC-UHFFFAOYSA-N 440.431 4.165 0 1 IIAF COC(=O)CN1CCc2ccc(-c3cc(N[C@@H]4CCCc5ccccc54)nc(C)n3)cc21 653762243 LYNPLKZIZPDBCY-JOCHJYFZSA-N 428.536 4.477 0 1 IIAF CCNC(=O)Nc1cn(-c2ncc(C(F)(F)F)cn2)c2cc(-c3cccnc3)cnc12 653765525 IPGJKLCQMBIISD-UHFFFAOYSA-N 427.390 4.038 0 1 IIAF Cn1c(=O)c(-c2c(F)cccc2C(F)(F)F)cc2c(N)nc(Nc3ccccc3)nc21 653777908 PNOFOMNIRHGLRA-UHFFFAOYSA-N 429.377 4.479 0 1 IIAF COc1cc2c(cc1OC)[C@](c1cccnc1)(c1c(N)sc3c1CCC3)N(C)[C@H](C)C2 962626684 GAZDBMZWZRYCID-SGANQWHYSA-N 435.593 4.400 0 1 IIAF COc1cccc([C@]2(c3ccccc3CN3CCCC3)NCCc3c(C(=O)O)cccc32)c1 963121717 LBGIDFULIVWKLS-MUUNZHRXSA-N 442.559 4.427 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21 963635686 NQTZMTAQENTVQK-TYFWRAIDSA-N 433.504 4.417 0 1 IIAF CCN1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1 1772619012 YTTASUWVZYIHOL-UHFFFAOYSA-N 442.432 4.105 0 1 IIAF COc1ccccc1N1CCC2(CN(CCCSc3nnc(-c4ccccc4)n3C)C2)C1 1772655389 WTHYXVSYKDCUKR-UHFFFAOYSA-N 449.624 4.185 0 1 IIAF O=C(COc1c(-c2cccs2)oc2ccccc2c1=O)Nc1ccc2c(c1)COC2=O 1857552635 ABVALIICLLUZHI-UHFFFAOYSA-N 433.441 4.209 0 1 IIAF CC(C)(C(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccc(C(F)(F)F)cc1 1857583418 DVHTXYKMDMEOID-UHFFFAOYSA-N 449.878 4.106 0 1 IIAF Cc1ccc(-c2cc(C(=O)NC3(c4nc(C)no4)CC3)cc(-c3ncccc3F)c2)nc1 1857759592 MTAWARYVVDMTMM-UHFFFAOYSA-N 429.455 4.369 0 1 IIAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCCN1CCN(c2cccc3sccc23)CC1 1857765599 SCKAFECHWFQWIZ-WLJAXQAKSA-N 449.620 4.001 0 1 IIAF CC[C@H](C)[C@H](OC(C)=O)c1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)OC)c1OC 2356780905 HACSXWTUHXJLAA-QKKBWIMNSA-N 446.496 4.431 0 1 IIAF CCc1nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cn2c1N(C=O)CCC(C)C 61906998 XOISYSHRRNOSQL-UHFFFAOYSA-N 445.567 4.359 0 3 IIAF COc1cc(OC)cc(-c2cc3c(Nc4cccc(S(C)(=O)=O)c4)nccc3n2C)c1 82082837 VPSOPXNVEZHGPA-UHFFFAOYSA-N 437.521 4.405 0 3 IIAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4055642 NLGQNGPMCNYYCI-PKOBYXMFSA-N 425.287 4.377 0 1 IIAF COc1ccc([C@H]2SC[C@H](C(=O)NC(C)C)N2C(=O)Nc2ccc(C)c(C)c2)cc1 6797040 WQZSCJSQWJXTTN-IFMALSPDSA-N 427.570 4.485 0 1 IIAF O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)c1cnc2ccccc2c1 13447094 UOKGBYPOUSZWRS-AREMUKBSSA-N 448.526 4.374 0 1 IIAF C[C@@H]1C(=O)N([C@@H](C(=O)NCC2CCCCC2)c2ccccc2)[C@H]1C(=O)OCc1ccccc1 28525132 TXRQESYWCLCPTM-WUMKDDEVSA-N 448.563 4.015 0 1 IIAF COc1ccc(-c2cc(-c3ccc(O)cc3)nc(NCCCn3ccnc3)n2)cc1OC 28530897 PJAWFHCWRYYJTA-UHFFFAOYSA-N 431.496 4.232 0 1 IIAF CNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC(F)(F)F)ccc5[nH]4)c3c2)c1 28950095 AJJOCYLKITUOSA-UHFFFAOYSA-N 439.401 4.181 0 1 IIAF Cc1oc(-c2cccc(Cl)c2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)cn1 34717790 UKJMTZGBGIXWHJ-QHCPKHFHSA-N 442.899 4.496 0 1 IIAF O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@H](O)Cc2ccc(Cl)cc2)s1 36160184 MEGLXJYQFSBUAK-ROUUACIJSA-N 435.973 4.407 0 1 IIAF O=C(c1ccc(Oc2ccccc2)cc1)c1cc2c(OCCN3CCNCC3)cccc2[nH]1 95561275 SMIHRNUDKRBREZ-UHFFFAOYSA-N 441.531 4.475 0 1 IIAF Cc1nn(C)c2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)ccc12 95562707 YQQIVRZPQZTHDO-UHFFFAOYSA-N 433.560 4.011 0 1 IIAF CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)CC1 116501727 ATOMYEXTFYTVGM-UHFFFAOYSA-N 436.512 4.107 0 1 IIAF Cc1nccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 139521296 VSYUQTBCUZLAOX-UHFFFAOYSA-N 426.402 4.451 0 1 IIAF NC1=N[C@](CF)(c2cc(NCc3ccc(Br)cc3Cl)ccc2F)COC1 145412412 WMBXACSSTBZEHH-SFHVURJKSA-N 444.707 4.406 0 1 IIAF COc1cc2c(ccn2CCn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)cn1 201538254 XJRKTUDQYITKPM-UHFFFAOYSA-N 442.479 4.157 0 1 IIAF CC(C)[C@H](CN1CC[C@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccccc1O 253692937 WSUCZJGZHUFDQE-PPNCUWOSSA-N 438.612 4.471 0 1 IIAF Cc1ccc2c3c(cc(C[C@@](O)(c4nccn4C)C(F)(F)F)nc13)-c1ccccc1C2=O 586991941 BMFYMGNANLLVOD-HSZRJFAPSA-N 437.421 4.481 0 1 IIAF CC(C)n1c(-c2nc3cc(C(N)=O)ccc3[nH]2)cc(Br)c1Br 587004978 HIQIHKCSUSAMAB-UHFFFAOYSA-N 426.112 4.236 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(F)cc(C(=O)O)c3[nH]2)c1 587047887 BSIUFODFVZZLAG-UHFFFAOYSA-N 446.866 4.364 0 1 IIAF CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(-c2cc3c4c(cccc4n2)CC3)c1 587213948 UBMKHUMLLYGCCZ-NRFANRHFSA-N 447.579 4.477 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)nc2c1 587233231 KYKVVIBFSPQCPI-AAEUAGOBSA-N 438.322 4.273 0 1 IIAF C[C@H](CC(=O)O)[C@@]1(c2ccc(N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341710 ZSPSSHQWQJARKI-NYEJTYJQSA-N 435.451 4.479 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1cc3c(cc1Br)NC(=O)CO3)CC2=O 587457358 HHYQTIWPRLGTDR-NRFANRHFSA-N 446.297 4.319 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccc(C[C@@H](N)C(=O)O)cc1)CC2=O 587473644 YTTJYYMNMGAVLB-AMGIVPHBSA-N 445.515 4.208 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(OC)cc1CCCC(=O)O)CC2=O 587476160 DPGSKMFRRDRDJK-FQEVSTJZSA-N 428.481 4.476 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C(=O)c1ccc(Br)cc1 587543715 IPOVTDYCUGHDPL-LAUBAEHRSA-N 425.234 4.368 0 1 IIAF COc1cccc(-n2cc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)c1 587583709 WVYOZWXEDJHMQL-WIOPSUGQSA-N 428.444 4.464 0 1 IIAF CCOC(=O)COc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587596748 RSENUPWICAWAOS-DHLKQENFSA-N 434.444 4.211 0 1 IIAF CCOC(=O)C[C@H](C(=O)CC)[C@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587800172 VOSDWFZNTBCOAZ-ASNKJTAVSA-N 428.342 4.276 0 1 IIAF COc1cc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc(OC)c1OC 587862531 QNMTTYJWTGZXHV-UHFFFAOYSA-N 436.386 4.292 0 1 IIAF Cc1ccc(Cn2cc(-n3c(S)nnc3-c3ccc(Cn4cccn4)cc3)cn2)cc1 653778437 HHYIFAYMLSICCJ-UHFFFAOYSA-N 427.537 4.021 0 1 IIAF CCn1ccc(C(=O)Oc2ccc([C@H]3c4cc(OC)c(OC)cc4C[C@H](C)N3C)cc2)n1 962643787 XXZWMFGATZKZBT-FYSMJZIKSA-N 435.524 4.105 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NC[C@H]1CCCO1)CC3 1772609627 WZOWCDIXNGNEJF-VQTJNVASSA-N 445.588 4.285 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CN2 2356397569 FEVXSTNMFZVSIL-VVRXZULLSA-N 429.645 4.258 0 1 IIAF CC(=O)C[C@H](c1ccc(I)cc1)c1c(O)c2ccccc2oc1=O 607931 PFHMVMIFNQXMFI-OAHLLOKOSA-N 434.229 4.214 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4155190 JTVTVNRCIMBDLK-RSEQLOHWSA-N 430.504 4.027 0 1 IIAF CCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(CCCCCCc1ccccc1)CC2 6380232 FVSCJQKRVWEZKP-XMMPIXPASA-N 441.660 4.407 0 1 IIAF C[C@@H]1CC[C@@H](C)N1CCCCCN1C(=O)[C@@H](c2cccc(C(=N)N)c2)Oc2ccccc21 12355229 CYMDODRBHNOOOT-KHCICDEESA-N 434.584 4.480 0 1 IIAF CCCCN(Cc1cn2c(N3CCN(C)CC3)cccc2n1)[C@H]1CCCc2cccnc21 38239829 SGMXLHJXSIULNM-QHCPKHFHSA-N 432.616 4.161 0 1 IIAF CCCN(CCN1CCN(c2cccc3ncccc23)CC1)[C@H]1CCc2ccc(O)cc2C1 45254425 MMWFSCPVPRCGOG-DEOSSOPVSA-N 444.623 4.332 0 1 IIAF CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 71282292 URLSLFPBBUEVMV-SFHVURJKSA-N 444.375 4.314 0 1 IIAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2c(C)cccc2F)cc1 72177980 BOSSDDLXWGLLQD-IBGZPJMESA-N 442.516 4.134 0 1 IIAF C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccoc4)c(F)c3)c2)C[C@@H](C)N1 95598541 XVHDMEOZCDZIEC-GASCZTMLSA-N 447.507 4.212 0 1 IIAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCC2)[C@@H](CO)N3C)cc1 95798449 MWCSMAXBGVLEAN-GPUOULLFSA-N 435.568 4.188 0 1 IIAF O=C(Nc1ccc(F)cc1Cl)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103303387 UDYGHIAMQUSWIO-UHFFFAOYSA-N 433.777 4.438 0 1 IIAF CCN(CC)C1CCC([C@@H]2c3cc4c(cc3O[C@@H](N3CCOCC3)[C@H]2C)OCO4)CC1 105518681 OHPQBXGMPNAMEP-CPJPBHFMSA-N 430.589 4.086 0 1 IIAF COc1cc(CCNC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc(OC)c1 167291284 YSQWSNOICQGSDF-UHFFFAOYSA-N 445.519 4.224 0 1 IIAF O=C(C/C(=C/N1CCC(O)(c2ccc(Cl)cc2)CC1)SCCO)c1ccccc1 169714202 BNMGVMZGSJNFBP-FXBPSFAMSA-N 431.985 4.463 0 1 IIAF O=c1n(-c2ccccc2Oc2ccccc2)cc(O)n1S(=O)(=O)c1ccc(Cl)cc1 169715258 FGXHXVSHCQMLNR-UHFFFAOYSA-N 442.880 4.027 0 1 IIAF COc1ccc([C@H]2N[C@H](c3ccc(OC)c(OC)c3)[C@@H]3CC(C)C[C@@H]2C3=O)cc1OC 195521625 HDVULXKSKURAJH-XZUXRINTSA-N 425.525 4.338 0 1 IIAF CCN(Cc1cc(Cl)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1 205694693 CIRZXUJVLFDBMJ-UHFFFAOYSA-N 425.916 4.373 0 1 IIAF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C 255245087 NHTXVOKRJSZBJV-QXDCFKDYSA-N 444.704 4.025 0 1 IIAF Oc1nc2cc3nc(-c4cccc(Nc5nc(-c6ccccn6)cs5)c4)[nH]c3cc2[nH]1 587021185 KNRAKFKLUPQIPR-UHFFFAOYSA-N 425.477 5.074 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(Cl)ncc2[nH]1 587108103 PINPYEXDHGLDKU-ZDUSSCGKSA-N 430.839 4.156 0 1 IIAF O=C1c2ccc(O)cc2O[C@](Cc2c[nH]c3ccccc23)(C(=O)O)[C@H]1c1ccc(F)cc1 587345386 IYCMUORKKFCDNF-DHLKQENFSA-N 431.419 4.438 0 1 IIAF COc1ccc(OC2=COc3cc(O)ccc3[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587449547 CAPMFCAQTRMYQA-FQRUVTKNSA-N 444.439 4.365 0 1 IIAF C[C@]1(CC(=O)Nc2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567182 FWQLUUMMSKZTTF-NFBKMPQASA-N 425.387 4.420 0 1 IIAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1Cc1ccccc1 587579294 DAVIYFWSIWLJRU-OFVILXPXSA-N 427.460 4.217 0 1 IIAF Cc1cc(C)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1cncn1 587582351 OMHCYIPGUVPMCY-WIOPSUGQSA-N 427.460 4.352 0 1 IIAF CC(C)(C)OC(=O)N1CCC([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587583222 QZTPTLXFYODAAB-UGKGYDQZSA-N 425.481 4.370 0 1 IIAF CCOC(=O)C[C@@]1(c2n[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587592893 IDGKVJJCEQLASH-SQJMNOBHSA-N 444.443 4.079 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccccc3)c(=O)c3ccccc23)c(O)c1 587667364 KFFSDLYNPFDCLG-UHFFFAOYSA-N 427.504 4.498 0 1 IIAF COC(=O)Cn1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587757502 ODJXDNFQFKAJNJ-XUSGNXJCSA-N 431.305 4.340 0 1 IIAF COc1ncc(Br)nc1-n1nc(-c2ccccc2C(F)(F)F)cc1OC 587861423 PHVXEBZAOWJFJG-UHFFFAOYSA-N 429.196 4.128 0 1 IIAF O=C(NCCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1 653697091 KNFQHLAYHKOJCN-RUZDIDTESA-N 448.998 4.262 0 1 IIAF CCCN1[C@@H](c2ccc(OCCN3CCN(C)CC3)c(OC)c2)c2ccccc2C[C@H]1C 963230747 AEZNWZAUTYDURI-ZBLYBZFDSA-N 437.628 4.067 0 1 IIAF CCn1c2c(c3cc(C(=O)O)ccc31)CCC[C@]21N[C@@H](C)Cc2c(OC)ccc(OC)c21 963604758 FHROGJAMDHLUTF-QWXGXRTQSA-N 434.536 4.491 0 1 IIAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCc2ccc3ccccc3c2)nc1 1772584659 ADEBCOKWKQHELO-UHFFFAOYSA-N 435.553 4.041 0 1 IIAF CC(=O)O[C@H]1C[C@@H]2[C@@H]3CC[C@H]4[C@H](OC(C)=O)CCC[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]2(C)C1 2356527193 YHEDLQVUZPGLFG-RXXLBOEASA-N 434.573 4.434 0 1 IIAF CO[C@H]1c2cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c2[C@@]23CCCC(C)(C)[C@H]2[C@H]1OC3=O 2356637544 WAEGSBQAQLUGKP-WLNCWMDYSA-N 444.524 4.351 0 1 IIAF C[C@@H]1CCc2cc(O)ccc2[C@@H]1C[C@H](CC=C[C@@H](O)c1ccc(O)cc1)S(=O)(=O)O 2356820439 FKYAYADRCDHIEW-OYGALRCHSA-N 432.538 4.090 0 1 IIAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCN(CC)CC 4054777 ILNLJQZMRARSNW-FYYLOGMGSA-N 443.975 4.289 0 1 IIAF COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2 8686572 WVXQIFHZFBESRP-GVDBMIGSSA-N 444.553 4.269 0 1 IIAF CC[C@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)[C@@H](C)O 13982689 MKCHHXTWUNRKMA-SOEPCFIDSA-N 445.408 4.270 0 1 IIAF O=C(O)CCc1ccccc1C[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1c1nc(C(=O)Nc2ccccc2)co1 29211946 FIFVGLFJEDRBIS-NQRVTCLYSA-N 446.503 4.448 0 1 IIAF O=P(O)(O)C(/C(=C/c1ccccc1Cl)c1nc2ccccc2s1)P(=O)(O)O 40429382 KABLLCZZSYRVES-PKNBQFBNSA-N 445.757 4.172 0 1 IIAF C[C@H](NC(=O)[C@@H](C)C(=O)N[C@H]1C(=O)N(C)c2ccccc2-c2ccccc21)c1ccccc1 40619777 CDCUNFFVHNXVSW-NXMSCROESA-N 441.531 4.001 0 1 IIAF Nc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1S(=O)(=O)N1CCCCC1 45210053 XYNROTRFLDJPMA-UHFFFAOYSA-N 445.548 4.116 0 1 IIAF CN1CCN(c2cccc(N(CC3CC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1 58583642 PLVZHOWVQHWPON-UHFFFAOYSA-N 435.593 4.197 0 1 IIAF OCCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1 73129555 JIIWFBWSAHKMIA-UHFFFAOYSA-N 431.393 4.411 0 1 IIAF Cc1cccc2cc(Cn3nc(C(F)F)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12 88345930 MXAZUAQWHGXGSU-UHFFFAOYSA-N 432.434 4.007 0 1 IIAF C[C@@H]1CN[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)O[C@@]2(O)C1 119380633 ZHFCFFSSVSIEIR-DCVXTXQJSA-N 431.661 4.338 0 1 IIAF endogenous,in-man COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3[C@H](C)c3cccs3)cc2[nH]1 137582743 AUTQKFNVILZQFN-ZLOXQWCVSA-N 448.504 4.213 0 1 IIAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@](C)(CF)Oc4cc(Cl)ccc43)cccc21 144257281 ROVLWHCDGXIZNA-IIBYNOLFSA-N 432.883 4.373 0 1 IIAF CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3ccccn3)c2s1 144682751 PURGVDYZNHSRDF-UHFFFAOYSA-N 434.525 4.184 0 1 IIAF O=c1cc(CO)oc([C@@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)c1O 299833441 SDTUZGBINOEQKF-IBGZPJMESA-N 426.266 4.262 0 1 IIAF Oc1c(Br)ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586970009 RLCGNJRDTHHWFV-UHFFFAOYSA-N 447.270 4.102 0 1 IIAF CC[C@H](c1nc2cc(C(F)(F)F)ncc2[nH]1)n1cc(I)c(C)n1 587185401 LSLVCSDVADXLML-LLVKDONJSA-N 435.191 4.086 0 1 IIAF O=S(=O)(c1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1)C(F)(F)F 587231666 DKSNGHVSDRXIRM-UHFFFAOYSA-N 435.427 4.406 0 1 IIAF C[C@H](CC(=O)O)[C@@]1(c2ccc(N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341704 ZSPSSHQWQJARKI-CKMSVJFGSA-N 435.451 4.479 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccccc1)(C1CCN(C(=O)C(F)(F)F)CC1)[C@@H](C2)C3=O 587419602 HEWZHSASGAYKPR-FDDCHVKYSA-N 445.437 4.139 0 1 IIAF CCOC(=O)C(=O)C[C@]1(C2CCCCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587800251 WHJZDAXKEZQVKZ-LRTDBIEQSA-N 440.353 4.420 0 1 IIAF Cc1ccc2oc(=O)cc(Cn3cc(COc4ccc(Br)cc4)nn3)c2c1 653768477 RWHBKSIWJAWRBK-UHFFFAOYSA-N 426.270 4.083 0 1 IIAF CCOc1cc(Br)ccc1[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962982282 WXGPBJFCOGTZRJ-CXAGYDPISA-N 446.675 4.468 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)C[C@@H](NC1CCOCC1)CC3 1772572337 VEXUJPHQNXUIDM-FQEVSTJZSA-N 445.588 4.285 0 1 IIAF O=C1NC[C@@H](C(=O)Nc2cccc(Nc3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)N1 1772615074 VCUUZTWCHMJFND-SRLUVNLFSA-N 438.491 4.097 0 1 IIAF CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)c(Cl)c1 1857570397 SZBZESHIDMEEEW-NRFANRHFSA-N 425.916 4.201 0 1 IIAF Cc1ccc2nc(-c3ccc(N4CCC(O[C@H]5CC[C@H](CC(=O)O)CC5)CC4)nc3)[nH]c2n1 1857598354 RHXMJSGOEHEACU-UAPYVXQJSA-N 449.555 4.347 0 1 IIAF C[C@@H]1CC[C@H]([C@@](C)(O)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)NC1 2356682955 BMGBVZMEIAHUFA-GYGAQXPMSA-N 431.661 4.036 0 1 IIAF CC(=CCc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CCC=C(C)CC[C@@H](O)C(C)(C)O 2356718669 CBQSQQCAFNEQFL-VGOFRKELSA-N 432.557 4.327 0 1 IIAF CN1[C@@H](C(=O)NCCc2cccs2)C[C@@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@@H]21 13660731 CHZDQYRXBDDRHJ-HWOJHCLVSA-N 435.380 4.139 0 1 IIAF COc1ccc([C@H]2Sc3cccc(Cl)c3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27736149 CSLXDFVDKIVIGJ-LEWJYISDSA-N 448.972 4.022 0 1 IIAF COc1cc(Nc2ncccc2-c2n[nH]c(Nc3cc(OC)ccc3OC)n2)cc(OC)c1 28529861 WBLHXKYZRBKMCX-UHFFFAOYSA-N 448.483 4.388 0 1 IIAF COc1cc(OC)cc(Oc2ncccc2-c2n[nH]c(Nc3ccc4c(c3)OCCO4)n2)c1 28530045 KTZONPJUXCHDGO-UHFFFAOYSA-N 447.451 4.191 0 1 IIAF CC(C)C[C@H](c1c(O)cc(O)c(C(=O)C(C)C)c1O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O 31159290 HSRJFQIALKITBQ-CYBMUJFWSA-N 446.540 4.161 0 1 IIAF biogenic CCOC(=O)CN1C(=O)S/C(=C\c2cccc(-c3cc(=O)c4ccccc4o3)c2)C1=O 40934462 NNKAIBKJYGTCEL-JAIQZWGSSA-N 435.457 4.059 0 1 IIAF O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@@H]1c1ccccc1 49116231 RKHASFKRFZMOOJ-IRLDBZIGSA-N 427.909 4.296 0 1 IIAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@H](CO)N3C)cc1 95878359 FXDRAHOXODMIGJ-RXWNPYQGSA-N 442.559 4.305 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc(O)c31)[C@H]1CC[C@@H](C2)N1 96175346 KIQNADMCQROKAV-BLLLJJGKSA-N 436.455 4.085 0 1 IIAF CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(C)c(C)c4)cc3)C(=O)[C@@H]2C1 101039384 XBAYUZDKJQTPTB-FGZHOGPDSA-N 431.488 4.189 0 1 IIAF O=C(Nc1ccc(Nc2ccc(Cl)cc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1 101331134 GBTTZGWAWLULIV-UHFFFAOYSA-N 441.896 4.241 0 1 IIAF C[C@H]1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)CN(Cc2ccccc2F)C1 147815844 LPAUNNGLUIYSCE-UWJYYQICSA-N 443.526 4.404 0 1 IIAF COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC[C@@H]4C)n3)c3nccn3n2)c1 207342359 NKYGSLBBSIZBKZ-INIZCTEOSA-N 428.496 4.310 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)[C@@](CCCN1CCOCC1)(c1ccccc1)C(=O)N2 219446363 RCDXBRVBXOOZMO-AREMUKBSSA-N 431.536 4.309 0 1 IIAF COC(=O)c1cc(OC)cc(OC)c1Oc1c(Cl)c(C)c(Cl)c(O)c1C(=O)OC 238778920 MAYGDCRNBOQQQC-UHFFFAOYSA-N 445.251 4.390 0 1 IIAF COc1ccc2c3c1O[C@@H]1C=C([C@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@]314 253663256 GVQYWTYGEXPKAL-FRJMVUJXSA-N 431.576 4.284 0 1 IIAF Cc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356906 LHZQMFJKFDATSP-RCZVLFRGSA-N 432.403 4.455 0 1 IIAF CCc1ccc([C@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587597103 UPUGLJRCKAMCCO-IGKIAQTJSA-N 445.515 4.144 0 1 IIAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)nc1Br 587677909 AXONLMVIGGZKBJ-AYVTZFPOSA-N 430.115 4.378 0 1 IIAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587723911 YRDVMSRCKOGXSF-OBKBAXOCSA-N 436.268 4.066 0 1 IIAF C=CN1CC[C@H]([C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587772187 YCOCAMSJJBYHPF-UVQUFPMPSA-N 429.333 4.358 0 1 IIAF CCOC(=O)C1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2O1 587838160 AWAUENUEFAWRKK-XUSGNXJCSA-N 432.289 4.205 0 1 IIAF COCCc1noc(-c2ccc(-n3nc(-c4ccccc4C(F)(F)F)cc3OC)nc2)n1 587863047 PASWWZZLVHGIBF-UHFFFAOYSA-N 445.401 4.201 0 1 IIAF Oc1cc(-c2cccc(Br)c2)c(O)n1-c1nc(N2CCCCC2)ncc1F 587944518 AWRPBOHZHPHRSQ-UHFFFAOYSA-N 433.281 4.237 0 1 IIAF CC(=O)[C@H](c1ccccc1C(=O)O)[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962697039 BDBPVFWJEIDZCI-OAEOJWKDSA-N 427.541 4.476 0 1 IIAF COc1cccc2cc3c(nc12)[C@@]1(NCC3)C(=O)N(Cc2ccc(C)cc2)c2ccccc21 963059023 RXZUYEZIKSAFCN-MUUNZHRXSA-N 435.527 4.488 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1C[C@H]([C@@H]2C[C@H]3CC[C@@H]4CCC[C@@]45CC[C@H]3[C@H]5N2)[C@@]2(O)C[N@]12 2356370421 QIQRNBJDMZNOOL-OGWIPHDKSA-N 434.624 4.332 0 1 IIAF CCN(CC)CC[C@H](c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2ccc(=O)oc12 13661174 KMJILYDNKNEPQU-QGZVFWFLSA-N 439.508 4.403 0 3 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1 768660 AJVSQUYWYCOXKR-ZDXQCDESSA-N 434.923 4.152 0 1 IIAF CCCN(CCC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1c[nH]c2ccccc12 2499047 XHXTWARZWZZRGS-JWQCQUIFSA-N 446.595 4.317 0 1 IIAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)c2ccco2)C1 4546746 ZXTYBGGYBUTUMG-RTWAWAEBSA-N 426.557 4.293 0 1 IIAF CCN(CC)CCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 13651511 XUDMGUQWGIINQG-UHFFFAOYSA-N 434.584 4.361 0 1 IIAF Cc1ccc(CC[C@@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)cc1 26827013 QUUNZYPWVVSZBV-HZIMYWGBSA-N 444.612 4.271 0 1 IIAF CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(CO)c2)cc1 27555733 ULXMHDJFLHMLAS-UHFFFAOYSA-N 442.484 4.176 0 1 IIAF CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(Cl)cc1F 29129936 KTXYACXXINQJMM-UHFFFAOYSA-N 431.939 4.301 0 1 IIAF CN(C)C1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)CC1 36488296 HUYIEGWEZYIWGO-IDISGSTGSA-N 444.627 4.159 0 1 IIAF COc1ccc([C@@H]2[C@@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N 66260184 JKJFJBOIJAXRKM-DHIUTWEWSA-N 434.492 4.175 0 1 IIAF CO[C@H]1CCCCCCCCC[C@@H](C)OC(=O)[C@H](S(=O)(=O)c2ccccc2)CC1=O 72176972 VWBAHVJVANDEIL-BVYCBKJFSA-N 438.586 4.259 0 1 IIAF CCCCNc1nc(N2CCC[C@@H]2C(=O)OC(C)(C)C)nc2cc(OC)c(OC)cc12 82128999 QYDYBSZFRWTDRV-QGZVFWFLSA-N 430.549 4.170 0 1 IIAF Cn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2c3ccccc3nc-2c1O 100705173 OZJAHPCPHVKNMB-UHFFFAOYSA-N 448.426 4.408 0 1 IIAF O=C(NCc1ccccc1)[C@H]1CC[C@@]23CCN(CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 101504000 ZUURCFBMXFSBDG-RNCAPKPVSA-N 430.592 4.405 0 1 IIAF Nc1c(C(=O)N2CCOCC2)sc2nc(-c3ccccc3F)cc(C(F)(F)F)c12 103242865 QLJRZNTWRYJPFJ-UHFFFAOYSA-N 425.407 4.176 0 1 IIAF Cc1ccc2nc(NC(=O)NC(=S)n3c(C)nc4cc(Cl)ccc4c3=O)sc2c1 103246331 FXAUMZNYPPTYSQ-UHFFFAOYSA-N 443.941 4.231 0 1 IIAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3Cc2ccccc2)nc1 142233572 MPNBZJLDZOIHAR-UHFFFAOYSA-N 448.530 4.483 0 1 IIAF O=C(CNC(=O)NCCc1ccc(-c2ccccc2)cc1)N[C@H]1CCCc2ccccc21 200151522 CZLGLADNCMSCPV-VWLOTQADSA-N 427.548 4.389 0 1 IIAF Cc1ccccc1Nc1ccc(=O)n(Cc2ccc(NC(=O)OCCCCN(C)C)cc2)n1 299865973 UZBHFWKYLXYPHX-UHFFFAOYSA-N 449.555 4.234 0 1 IIAF Clc1cc(CN=c2nn[nH][nH]2)cc(OCCCc2ccccc2)c1OCc1ccccc1 473152458 ULDOVXHVHUXQBD-UHFFFAOYSA-N 449.942 4.478 0 1 IIAF Oc1cc(O)c(-n2c(O)nc3cc(CNS(O)(O)c4cccnc4)ccc32)cc1Cl 584905032 SQXCHUIGGIEAOA-UHFFFAOYSA-N 448.888 4.005 0 1 IIAF in-vitro Brc1ccc2cc(-c3nc4cc(I)cnc4[nH]3)cn2c1 587005983 CWVGRJGKSSGVRQ-UHFFFAOYSA-N 439.054 4.245 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccc(F)c(F)c2[nH]1 587109080 XXDJVJBUFJYBFB-ZDUSSCGKSA-N 431.386 4.386 0 1 IIAF O=C1c2ccc(O)cc2O[C@](c2ccc(Cl)c(Cl)c2)(C(O)O)[C@@H]1c1ccc(F)cc1 587326351 LEBHYRGKDCJREU-KNQAVFIVSA-N 449.261 4.403 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCOC[C@@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C)CC2=O 587482039 YVGIFKUWJVZGJF-HHJKRLRDSA-N 445.556 4.485 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](F)[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587571547 QGUUBJDSIXNGGD-IXFSTUDKSA-N 429.444 4.072 0 1 IIAF COC(=O)c1cccc2c1c([C@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)cn2C 587580366 XIZXSVIFUINUEJ-XUZZJYLKSA-N 429.428 4.373 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1CCCc3cccc2c31 587791717 MOGKOIITZPXLFA-IPQOISQHSA-N 443.316 4.101 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804697 FBWGGHDJWADMRJ-ZSEKCTLFSA-N 434.305 4.072 0 1 IIAF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc(OC)c1OC(C)=O 587810092 WGLORSSANZFYLH-OVWNDWIMSA-N 438.293 4.154 0 1 IIAF Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587844125 MHXUZRIKFGSRAA-RBZFPXEDSA-N 438.362 4.242 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(Cl)cc2)N1 587852253 ZGMSTNLCAZJCDV-ZMZPIMSZSA-N 446.769 4.064 0 1 IIAF Cc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=N[C@@H]3N[C@@H](SCCC(C)C)NC(=O)[C@H]32)o1 618016309 BUXQUGUFWSBRKG-XAPVIXHLSA-N 431.602 4.483 0 1 IIAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](Cc2cccc3ccccc23)(C(=O)O)N1 962713579 UXMLCLPSSIIYQK-KNQAVFIVSA-N 447.384 4.119 0 1 IIAF CCCCCS(=O)(=O)c1ccc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962728506 FBYTUDTZVCRURH-UXHICEINSA-N 439.499 4.386 0 1 IIAF CSc1ccccc1[C@]1([C@H]2CC[C@@H](C(=O)O)C2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963035659 SOQNCYBEDRIHFJ-DQXZKJGQSA-N 436.577 4.206 0 1 IIAF CN1C(=O)C[C@H]2CN[C@@](C)(c3ccccc3NC(=O)OCC(F)(F)F)c3cccc1c32 963036764 VJUAOQYDGHLLIS-ZSEKCTLFSA-N 433.430 4.114 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H]([C@@]2(C)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)CC1 963229773 PZJXUFKCPWTIGB-WZSOFCAESA-N 439.556 4.086 0 1 IIAF COC(=O)c1cc(-c2cccc([C@@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c2)ccc1F 963526272 ODVOVZBFNFYXID-BKMJKUGQSA-N 449.478 4.156 0 1 IIAF Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N=c1cc[nH]cc1 1857743663 MCLVPSHVIARKSO-RSXGOPAZSA-N 446.570 4.041 0 1 IIAF CC(C)=CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 2356411670 WHCOCCNOFIUMOT-ZVPODGRISA-N 434.661 4.445 0 1 IIAF CCCCc1cn(CCCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)nc1 1534668 MIKRUZGZQMVMAG-UHFFFAOYSA-N 431.544 4.083 0 1 IIAF in-vivo O=C(OC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12)c1ccccc1 13102321 NUFDHWUEKBIADG-AIDNLNPPSA-N 444.524 4.089 0 1 IIAF CC(C)(C)c1ccc(CNC(=S)NC2(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1 14973341 YYLVMGHNCVDXMB-UHFFFAOYSA-N 431.627 4.009 0 1 IIAF in-vitro CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc3ccccc3c2)CCc2ccccc21 29408048 QYPQPHZJHKGOLX-QFIPXVFZSA-N 444.531 4.259 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1cccnc1)C2 72123026 KDNVMLRNFBKRHP-PTSWNOGYSA-N 448.470 4.058 0 1 IIAF CC[C@@H]1Cn2c(c(NCc3ccccc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207555 QOFMTWZDJDFIJP-MRXNPFEDSA-N 445.350 4.181 0 1 IIAF CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3C[C@@H](C)[C@H](C(=O)OC)C(O)=C32)cc1 104113891 KNVBEFLWOLZHKK-XWRIVVANSA-N 441.524 4.490 0 1 IIAF COc1ccc(CN([C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115733100 GTVNITWIMLZHAO-QGZVFWFLSA-N 425.506 4.346 0 1 IIAF O=C(c1cccc(-c2nncc3nc(Nc4ccc(F)cc4F)ccc23)c1)N1CCOCC1 138205792 LEWKZCLPGNEDKS-UHFFFAOYSA-N 447.445 4.186 0 1 IIAF CCCn1cc(S(=O)(=O)N[C@H](C)c2nc3ccc(C(F)(F)F)cc3n2CC)c(C)n1 144293588 IWVZUTSNVCDNKP-CYBMUJFWSA-N 443.495 4.029 0 1 IIAF COc1ccc(-c2cc(C(N)=O)nc3cc([C@H](O)Cc4ccc(Cl)nc4)ccc23)cc1 221601716 LMAWBNGLLRTKAZ-JOCHJYFZSA-N 433.895 4.334 0 1 IIAF C[C@@H]1c2[nH]nc(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 225976998 QORHEPJEHSXIMD-SECBINFHSA-N 439.800 4.438 0 1 IIAF CC(C)=CC[C@H]1O[C@]1(C)[C@H]1C[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]12CO2 238741187 XEBKKDOGEUUHMT-DVLBASHQSA-N 428.525 4.291 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@H]1CCCOC1 261143315 NKIKKVIRCFKCOG-PMVMPFDFSA-N 440.628 4.293 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c1 299875812 DNFWKVLSZJDTDC-JFYQVNSESA-N 442.943 4.250 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1 299878778 JSSBTHDDNWSSGB-GVRNWLMKSA-N 449.594 4.498 0 1 IIAF COc1cc(Br)c([C@H](N)c2nc3c(Cl)cnc(Cl)c3[nH]2)cc1OC 586977168 YPOSTYCFKBQNQK-NSHDSACASA-N 432.105 4.093 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3cc4ccc(Br)cn4c3)nc-2[nH]1 587006019 FJTPNHLDEQIMJV-UHFFFAOYSA-N 435.285 4.304 0 1 IIAF O=C(Nc1nc(Cc2nc3ccc(F)c(Br)c3[nH]2)cs1)c1cccc(O)c1 587019495 LLUSGXBWQYBTOM-UHFFFAOYSA-N 447.289 4.470 0 1 IIAF N[C@H](Cc1ccc(I)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 587183681 GLFFPQFTCMKOFC-LLVKDONJSA-N 447.198 4.309 0 1 IIAF CCC[C@@]1([C@@H](Cc2cccc(OC)c2)C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587443445 QJWFKLVXBLRCLV-YZIHRLCOSA-N 438.520 4.412 0 1 IIAF CCOC(=O)[C@H](CC)Oc1ccccc1[C@H]1c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962629817 QAEFSGKHQQRRCD-ICPLQIHGSA-N 427.541 4.390 0 1 IIAF C[C@]1(Cn2nc(C(F)(F)F)cc2C2CC2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964113 JIKBCVLSJGRMNJ-KZULUSFZSA-N 449.807 4.225 0 1 IIAF Cc1c([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)[nH]c2ccc(F)cc12 963144452 MZOVSNFPPZYCSR-NVXWUHKLSA-N 431.489 4.408 0 1 IIAF COc1ccc(Cn2c(C(N)=O)cc3c2-c2nc(NC4CCCCC4)ncc2CCC3)cc1 1772636148 TUKBSUOGYUVUSW-UHFFFAOYSA-N 445.567 4.334 0 1 IIAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2ccc(F)cc2F)nn1 1857748282 BPSCDDWGLWXUPE-UHFFFAOYSA-N 441.385 4.318 0 1 IIAF C[C@]1(O)CC[C@@]23C[C@H]1C[C@@H]2C[C@H](OC(=O)c1ccccc1)[C@@H]1[C@](C)(C(O)O)CCC[C@]13C 2356782290 DNNPAHHOMCPOLY-KTBWXBMLSA-N 442.596 4.297 0 1 IIAF COc1cccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)c1OC 4052099 KLOSUYKOWCLNKV-WIOPSUGQSA-N 430.504 4.155 0 1 IIAF COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCCCc1ccccc1)C2 9228924 RZNWARGJKDFMFF-UHFFFAOYSA-N 445.519 4.258 0 1 IIAF C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1 13802567 PKLJUXFGICQUNP-HXUWFJFHSA-N 428.584 4.496 0 1 IIAF CC(C)(C)NCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21 14974518 LVYFHNKXKVILGQ-UHFFFAOYSA-N 433.994 4.211 0 1 IIAF CC(C)CNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O 15968618 LZOOIOPPQKXXQI-YCRPNKLZSA-N 430.508 4.008 0 1 IIAF biogenic CCC[C@@H](C[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)c1ccccc1 26987710 GEADEWLQJFNDLL-OVOIRYPZSA-N 430.585 4.437 0 1 IIAF O=C(O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 28241860 OFQQGLDSRFZVNG-JOCHJYFZSA-N 441.462 4.187 0 1 IIAF CNc1ccc(/C=C/c2cnc(OCCOCCOCCF)c(Br)c2)cc1 28644047 BVYDHFIWSSIQNH-NSCUHMNNSA-N 439.325 4.438 0 1 IIAF Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1 28954152 WZBKUESQVZMMIH-UHFFFAOYSA-N 445.563 4.232 0 1 IIAF COCCCOc1cc(CN(C[C@H]2CNC[C@@H]2Cc2ccccc2)C(C)C)ccc1OC 34661950 VIWDMAIINMWKQU-LOSJGSFVSA-N 440.628 4.399 0 1 IIAF O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2ccc(F)cc2F)c1 49051591 IOUDTDNDODCACW-UHFFFAOYSA-N 440.841 4.383 0 1 IIAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCc1ccccn1 82082758 SQSKFYGGSMDVEM-QHCPKHFHSA-N 443.503 4.430 0 1 IIAF COCCCN[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 82180344 GGAGLYNVBDNJNO-HSZRJFAPSA-N 443.632 4.055 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1 95875663 CTIVKHMDIGUBMH-GMQQYTKMSA-N 441.575 4.122 0 1 IIAF O=S(=O)(c1ccccc1)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3F)ccc1N[C@H]2CO 95877483 HHTOKPVZDSNKQQ-IGKWTDBASA-N 438.524 4.031 0 1 IIAF COc1cc(S(=O)(=O)c2cccc(Cl)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1C 100633376 UVRQUFZUTAJRPH-KSSFIOAISA-N 430.957 4.365 0 1 IIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1csc(-c2ccc(Cl)cc2)n1 103280964 DJCJNWKEZCIACY-SFHVURJKSA-N 432.929 4.434 0 1 IIAF COc1cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)ccc1Cl 142163422 ZKDIMRMRBGIQFN-NYYWCZLTSA-N 428.897 4.228 0 1 IIAF CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(N3C[C@@H](c4ccccc4)CC3=O)c2)C(=N)N1 148352937 HVNPDEJERIVIHY-DFBJGRDBSA-N 436.531 4.018 0 1 IIAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)c1ccc2[nH]ccc2c1 148573681 XGCYNSBXTJMXAI-IBGZPJMESA-N 433.533 4.103 0 1 IIAF CCC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 169709578 FHXCEJFEOBESMT-CDXJDZJCSA-N 445.510 4.361 0 1 IIAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cc(C)ccc3F)cc2[nH]1 225273525 QJKUEVHNZGAIJX-DEOSSOPVSA-N 446.438 4.043 0 1 IIAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H]([C@H]4COC(=O)C4)[C@]3(C)CC[C@H]21 238754992 FXNJRVAWJZYZME-OLRNQQPKSA-N 428.569 4.197 0 1 IIAF COc1ccc2c3c1O[C@@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 253663262 GVQYWTYGEXPKAL-VRQWGWBBSA-N 431.576 4.284 0 1 IIAF CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC[C@H]2CC[C@@H](C(F)(F)F)CC2)cc1F 261137284 MHYBXMCQGPJFPV-BJHJDKERSA-N 437.455 4.140 0 1 IIAF C[C@@H](NC(=O)c1ccc2c(c1)nc(N[C@H]1CC[C@H](O)CC1)c1nccn12)c1ccccc1 299845260 WFYUFAQIJPPDOY-NSISKUIASA-N 429.524 4.089 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(O)cc1 299878733 JPZHAXKUXRHTJU-RIKAJTTJSA-N 439.508 4.331 0 1 IIAF O=S(=O)(Cc1ccccc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1 586922798 ZQOPNLLOUOZCOE-UHFFFAOYSA-N 447.560 4.036 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(CCNc3ccc(Br)cc3)nc-2[nH]1 586995219 HAWUYKVNDCHYHF-UHFFFAOYSA-N 439.317 4.039 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cnc(-c4cnn(C)c4)s3)nc2c1 587021677 NPVXLPLKXKGOKQ-UHFFFAOYSA-N 432.303 4.026 0 1 IIAF Cc1c(Br)cc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc2c1C 587126462 BKEBWXIUXSRKKP-UHFFFAOYSA-N 434.237 4.298 0 1 IIAF CC(C)c1ccc([C@H]2[C@@H](c3cc4c5c(cccc5n3)CC4)C(=O)C(=O)N2CCC(=O)O)cc1 587212191 LTNROAWJGNIKPN-RPBOFIJWSA-N 442.515 4.168 0 1 IIAF COC(=O)C(=O)C[C@]1(c2ccccc2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587353995 SLSHHASLZPEXKV-JYFHCDHNSA-N 448.446 4.226 0 1 IIAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1ccnc1 587575873 GPGJSRDBPOGZJD-RDGATRHJSA-N 428.444 4.349 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)C(F)(F)Br)N1 587705709 NZHQPBPPNXCZMD-UHLUBPPHSA-N 429.074 4.285 0 1 IIAF CCOC(=O)COc1ccccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587791375 HULPLCHPNWRRKM-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1C(=O)[C@@H]2C(=O)C1CC1 587824839 ZDESDWPWUKRKHU-FPPLRTBDSA-N 428.301 4.158 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Cl)cc2S(C)(=O)=O)N1 587851958 YONRYTDMDSMXTK-XYZCENFISA-N 432.742 4.269 0 1 IIAF C[C@@H]1[C@@H]2[C@H](C[C@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]32C)O[C@]12CC[C@@H](CO)CN2 685935780 UEWQNGMVYNREBE-LKPQWZGFSA-N 429.645 4.259 0 1 IIAF biogenic,in-vitro CCOC(=O)C(=O)C[C@@]1(c2ccccc2OCC)N[C@@H](CC)Cc2c1[nH]c1ccccc21 962949614 PZNFJCVEWHCVNB-QLXKLKPCSA-N 434.536 4.257 0 1 IIAF CCOC(=O)N[C@H](c1ccccc1F)[C@@H]1CCCC[C@@]12NCCc1nc3ccccn3c12 962987250 VMTJLYLQGRUEMC-QRJOEMBSSA-N 436.531 4.492 0 1 IIAF CC(C)(C)OC(=O)C[C@@]1(C2CC2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963170300 JFYDSOGJEVAEJC-KXBFYZLASA-N 433.854 4.295 0 1 IIAF CNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)c(Cl)c1Cl 1772624717 XJCPDFYRBAAIQI-YWZLYKJASA-N 441.380 4.042 0 1 IIAF CCC(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1 1857583867 YQCGBJZBXXIKFL-UHFFFAOYSA-N 432.528 4.017 0 1 IIAF Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)n1 1911577482 GBMNARGJHFJMLX-UHFFFAOYSA-N 436.859 4.424 0 1 IIAF CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@@]21CC(c2ccccc2)=NO1 13660490 DKUWUZPFXLZTSK-DEOSSOPVSA-N 438.911 4.250 0 3 IIAF CSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3804749 PVYGZXHEQJQJQC-UHFFFAOYSA-N 442.504 4.352 0 1 IIAF Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@H](C)C(=O)NCCc1ccc(Cl)cc1 8605102 YYFLKTZXIHJCMW-QGZVFWFLSA-N 448.954 4.284 0 1 IIAF O=C(Nc1cccc(Cl)c1)Nc1nc2ccccc2n2c(=O)c(-c3ccccc3)nn12 28862602 YKKWZIMOHYFXIC-UHFFFAOYSA-N 430.855 4.307 0 1 IIAF O=C(c1cncc(CS(=O)(=O)c2c(Cl)cccc2Cl)c1)N1CCCCCC1 29050009 VILGHCIIDRHLRF-UHFFFAOYSA-N 427.353 4.379 0 1 IIAF Cn1cc(CN(CCO)Cc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc21 29132986 UXEFDLRMLZCVDQ-UHFFFAOYSA-N 428.536 4.007 0 1 IIAF O=C(Nc1ccc(Br)cc1)[C@H]1C(=O)N[C@]23CCCC[C@H]2[C@H]1c1ccccc1O3 34145231 PVKFLVAXFFRBMI-ZBPHCFQXSA-N 441.325 4.196 0 1 IIAF CNCCN1CN(c2ccccc2)C2(CCN([C@@H]3CCC(C)(C)c4ccccc43)CC2)C1=O 40901120 IDXQXXMUKWSUCZ-RUZDIDTESA-N 446.639 4.159 0 1 IIAF O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(C(F)(F)F)cc3)c(=O)n21)N1CCCC1 40917784 GYILBTFAJNVMHI-KRWDZBQOSA-N 440.849 4.209 0 1 IIAF C[C@@H](Oc1cc(-c2cnc3cc(CO)ccn23)sc1C(N)=O)c1ccccc1Cl 43025519 KVKSYIHBOFOTSG-GFCCVEGCSA-N 427.913 4.447 0 1 IIAF CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1 72109941 MTXUAKHFUYWWHV-UHFFFAOYSA-N 427.911 4.166 0 1 IIAF O=C1CCCN1CCCn1c(-c2ccccc2)nc2c(NCc3ccccc3)ncnc21 82178221 ZRWPJJSSAMZLOX-UHFFFAOYSA-N 426.524 4.118 0 1 IIAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C(C)(C)C)C(=O)N32)c(OC)c1 96142549 CEZYLKHPJADWJL-SIKLNZKXSA-N 433.508 4.262 0 1 IIAF COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(Br)cc1)[C@@H]23 169333594 JUTJAFVUCAYLQE-LPOZWGFCSA-N 449.433 4.467 0 1 IIAF CC1(C)CN(c2ccc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)nn2)CCN1 169706746 OCPZYMHKJYHDEO-UHFFFAOYSA-N 442.571 4.421 0 1 IIAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCC1CCC1 206827831 GWVUTNZFRGXJNT-GOSISDBHSA-N 436.917 4.144 0 1 IIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(C(C)(C)F)cc1F 221676108 YUIMGYKEBSSANY-FIXISWKDSA-N 440.878 4.353 0 1 IIAF COc1cccc(Cc2noc(-c3ccc(Br)cc3OC3CCNCC3)n2)c1 225197362 QPAXYACBDBFLQX-UHFFFAOYSA-N 444.329 4.229 0 1 IIAF O=S(=O)(c1ncccc1-c1nc2c(Cl)cc(Br)cc2[nH]1)C(F)(F)F 587126574 CYEZAEDUHQMITG-UHFFFAOYSA-N 440.628 4.334 0 1 IIAF N[C@H](N=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587141169 YPBVPBQQMGBVEG-LJQANCHMSA-N 443.435 4.033 0 1 IIAF Cn1cc([C@@]2(C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587337571 BJLLZMZPFGTYRL-RCZVLFRGSA-N 431.419 4.362 0 1 IIAF COC(=O)[C@@]1(c2ccccc2COc2ccccc2C)CC(=O)c2cc(C)cc(N)c2O1 587400549 QUCMZEDRJGPROW-SANMLTNESA-N 431.488 4.498 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)CC/C1=C/N(C)C 587477966 YLYIUUGOZLOMHA-TZSZMTFGSA-N 430.545 4.135 0 1 IIAF C[C@H]1CN(c2cccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)S(=O)(=O)C1 587533152 UNZZOGYSKVXJQB-FYSMJZIKSA-N 425.550 4.232 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1ccc(C(F)(F)F)cc12 587717052 WRDFUWBRLXNDKO-CQLKUDPESA-N 429.211 4.337 0 1 IIAF Cc1ccc([C@@]2(CCn3cncn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587758299 IKVBZMPWEKNRTB-YCRPNKLZSA-N 429.337 4.356 0 1 IIAF CCOC(=O)[C@@H]1CCc2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587798990 QTUHTHRBJAGHEP-BUTRMIIQSA-N 432.333 4.492 0 1 IIAF Cc1cc(N)cnc1-c1ccc(N(Cc2cccnc2)C(=O)c2ccc(O)cc2O)cc1 653760522 XEPIMXDDZBNZED-UHFFFAOYSA-N 426.476 4.292 0 1 IIAF Cc1ccc(NC(=O)COc2ccc(C(=O)c3ccccc3Br)cc2)cn1 653786062 HADVYVAPGJMGDU-UHFFFAOYSA-N 425.282 4.401 0 1 IIAF CC(C)c1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962922307 PUKRMIXEMLVMDJ-AQHVHYGPSA-N 425.500 4.293 0 1 IIAF Cc1nc2ccc(Cl)cn2c1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963141869 JWMHAFYOGRSZPX-XJKSGUPXSA-N 448.932 4.088 0 1 IIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCCOC)cc21 1857603907 MFZFIVYOLYVWLR-UHFFFAOYSA-N 443.547 4.107 0 1 IIAF CC(C)(C)c1ccc([C@H](CC(=O)O)NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 1857746981 MVAQTMGBJAYWIJ-KRWDZBQOSA-N 445.459 4.377 0 1 IIAF CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@@]12[C@H]1CC[C@H](C)[C@@]23CCC(C(=O)O)=C3C1 2356446885 ROWZXOYQHRRAQS-QGENRFSVSA-N 440.632 4.106 0 1 IIAF COc1c(O)cc2c(c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(C)=O)[C@@H](C)[C@@H](C)C2 2356560480 ZZDKXULUVXNEDJ-JOOBJXAISA-N 444.480 4.246 0 1 IIAF CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1ccn[nH]1)c1cccc(OC)c1 13150727 AHKHCOSJCHTAOQ-LJQANCHMSA-N 426.542 4.173 0 3 IIAF O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1 580796 QUKKMGJVXHURCY-UHFFFAOYSA-N 436.537 4.013 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](CO)[C@@H](C)CC)cc1 4055927 BQRONNANVPSROT-RJCMWMPSSA-N 444.959 4.354 0 1 IIAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCN(CC)CC)cc1 4205673 GOSWONRSSWKVCY-FYYLOGMGSA-N 443.975 4.289 0 1 IIAF CCOC(=O)C1=C(NC(=O)c2oc3ccccc3c2COC)Nc2ccccc2N=C1C 9130826 STEIIKKWZKRXKS-UHFFFAOYSA-N 433.464 4.302 0 1 IIAF C[C@@H](c1ccccc1)N(C)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 13794115 QYMZFCVJJRAAID-GMAHTHKFSA-N 442.611 4.365 0 1 IIAF CC(=O)NCCn1c(C2CCCCC2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181252 BYZZEILSVXUIRX-UHFFFAOYSA-N 426.952 4.276 0 1 IIAF O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cs1 82193092 RBQQCTMWJJBBLJ-GUYCJALGSA-N 426.369 4.381 0 1 IIAF COc1ccc(-n2nnc(CC[C@@H](O)CN3c4ccccc4Sc4ccccc43)n2)cc1 84759576 SJOKCEKQKGPRNO-GOSISDBHSA-N 445.548 4.267 0 1 IIAF Cc1cn([C@H]2CCCN(Cc3cccc(Oc4cc(F)cc(Cl)c4)c3)C2)c(=O)[nH]c1=O 95572270 DDJRCGBKZGPQRF-IBGZPJMESA-N 443.906 4.267 0 1 IIAF CN(C)C(=O)NC[C@H]1CC[C@H](CN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 100907000 ATFLUEAKGONIBT-CALCHBBNSA-N 427.420 4.193 0 1 IIAF COc1ccc(C2=C(c3ccc(O)cc3)[C@@H]3C[C@H](S(=O)(=O)c4ccccc4)[C@@H]2O3)cc1 101414052 RQYOIHIYDAQOSD-HWBMXIPRSA-N 434.513 4.325 0 1 IIAF O=C(NCc1ccccc1)C1=CC[C@@]23CCN(CC4CC4)C[C@@]2(C1)Cc1ccc(O)cc13 101504013 GSIVVMWCXIZWND-NSOVKSMOSA-N 428.576 4.325 0 1 IIAF Cc1nc([C@](C)(CC2CC2)NC(=O)c2cc(OCC(F)(F)F)c(C3CCC3)cn2)no1 146286370 NZONLJKIVMWRGM-FQEVSTJZSA-N 438.450 4.427 0 1 IIAF O=C(NC1CC1)c1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)c1 167786401 GDVMJIMIEBDYBD-UHFFFAOYSA-N 427.493 4.265 0 1 IIAF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1N1CCc2nc(N)ncc2C1 169710100 TVTINSXYADVJDH-UHFFFAOYSA-N 427.430 4.201 0 1 IIAF O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]ccc23)c1CO 299863321 KXZFJDNWACAPAD-UHFFFAOYSA-N 426.451 4.438 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(C4(c5ccc(O)cc5)CC4)[nH]c3c2)cc1 586899054 RVIGVKNFUANRJU-UHFFFAOYSA-N 435.505 4.158 0 1 IIAF O=S(=O)(NCCc1nc2cccc(C(F)(F)F)c2[nH]1)c1c(Cl)cccc1Cl 586943060 NMUUXXUBVWJSTC-UHFFFAOYSA-N 438.258 4.410 0 1 IIAF COc1cc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)nn1-c1ccccc1F 587157146 WRVQJPADAQAMKV-UHFFFAOYSA-N 431.221 4.024 0 1 IIAF COc1nccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c12 587170736 HPHMIYZQWVNSCR-UHFFFAOYSA-N 432.864 4.227 0 1 IIAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587223307 BQRDSUQBDQWSNA-JTQLQIEISA-N 442.235 4.428 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccccc1)([C@@H](C)N1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O 587437900 LYGBJKHOWDEYCF-FWYXIZJBSA-N 439.467 4.023 0 1 IIAF CC(=O)N1C[C@@H]2CC[C@@]3(Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3cccc1c32 587595526 OYDYDSCOIBSVHY-INNNHTAQSA-N 427.456 4.493 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OC(F)(F)C(=O)O)cc2)N1 587714574 AFGJAZGCODFLTC-XXFAHNHDSA-N 430.220 4.268 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OC(F)(F)C(=O)O)c2)N1 587718811 JWBUYAPOVCDDOH-JDNHERCYSA-N 430.220 4.268 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C(=O)OC(C)(C)C)CC[C@H]2F)N1 587737896 IBZAVGWNQGXLEN-RWTORFTKSA-N 431.321 4.297 0 1 IIAF CN1CCN(CC2(NC3CCN(c4cccc(-c5cc6ccccc6[nH]5)c4)CC3)CC2)CC1 618010348 UNODXTLASXOUNX-UHFFFAOYSA-N 443.639 4.173 0 1 IIAF COc1ccc2c(c1)[C@@](C)(Cn1ncc(N3CCCCC3)c(Cl)c1=O)N(C(C)C)CC2 962091065 LDEMUQAJKOLYDP-XMMPIXPASA-N 445.007 4.078 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCc3cc(I)ccc31)N(C)[C@H](C)C2 962570075 HPVMRTAHACTWAR-LRTDBIEQSA-N 449.332 4.375 0 1 IIAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2ccc(-c3ccncc3)cc2F)N1 962635890 KRERCJIVYFDAOJ-YLJYHZDGSA-N 432.373 4.475 0 1 IIAF CCOC(=O)c1cccc([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963170541 BCBALABJHNFKIL-DLBZAZTESA-N 427.806 4.224 0 1 IIAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccccc2)(c2ccncn2)N1 963177019 CGRXZPQQTPIISN-XLIONFOSSA-N 433.817 4.040 0 1 IIAF COc1ccc(Cl)c2c1CCN[C@@]2(c1ccc(F)cc1F)C1CCN(C(C)=O)CC1 963258653 PTTVSJDCAVTAPF-HSZRJFAPSA-N 434.914 4.275 0 1 IIAF CC(=O)Oc1cccc([C@@]2(c3ccc(C(F)(F)F)cc3)c3c(cnn3C)CCN2C)c1 963956097 UUDTXTFODOADOS-QFIPXVFZSA-N 429.442 4.144 0 1 IIAF C[C@@H](c1cc(-c2ccc(F)cc2F)no1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F 1772586011 KPUWHACEYZTRII-LAJNKCICSA-N 432.377 4.181 0 1 IIAF COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCCC1 1857749577 QJHMREZWKKASBI-JXMROGBWSA-N 443.551 4.313 0 1 IIAF CC(=CC=C1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)[C@H]2[C@@H](O)C[C@@]1(C)O 2356436078 ZZIIUCYVTHXMHB-BHAKNLRKSA-N 432.557 4.129 0 1 IIAF COC(=O)c1c(O)c(Cl)c(C)c(Cl)c1Oc1c(OC)cc(OC)cc1C(=O)O 2356795799 MLUAYUWFBGUTHY-UHFFFAOYSA-N 431.224 4.302 0 1 IIAF COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccc(Br)cc1 36379130 NDKRPPHBIXVVQC-SFHVURJKSA-N 431.355 4.328 0 3 IIAF COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958731 QRIHFWVYVVPTKX-QFIPXVFZSA-N 441.940 4.352 0 3 IIAF COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4207592 BDDGEBKFQGLSMN-IEBWSBKVSA-N 425.287 4.377 0 1 IIAF c1ccc(CNCC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 13802582 PSPDVKOFFOIORK-UHFFFAOYSA-N 428.584 4.183 0 1 IIAF N[C@@H](CC(=O)N1CCc2sc(-c3ccc(F)cc3)nc2C1)Cc1cc(F)ccc1F 14949019 KKNZZTXSARZPFZ-QGZVFWFLSA-N 431.483 4.072 0 1 IIAF CCc1ccccc1N(CC(=O)NCc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 28890818 DUZDYKGUPKKFSB-UHFFFAOYSA-N 440.540 4.208 0 1 IIAF CC(C)=C[C@H](C)[C@H]([C@@H](O)CCC1(c2ccoc2)OCCO1)S(=O)(=O)c1ccccc1 31900661 JMAHDGVYPVQQEU-YUXAGFNASA-N 434.554 4.065 0 1 IIAF C[C@@H](C(=O)NCc1ccc(-c2ccccc2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1 73240459 BBXCMDOREOIVNU-MRXNPFEDSA-N 426.513 4.284 0 1 IIAF COc1cc2nc(NCC3CCCCC3)nc(NCCCN3CCCC3=O)c2cc1OC 82131905 RYVDKCCYRIYEQZ-UHFFFAOYSA-N 441.576 4.064 0 1 IIAF COc1cc(O)c([C@@H](CC(=O)N2CCCC[C@@H]2C)c2ccc3c(c2)OCO3)c(OC)c1 95580862 BPSFOTGQNRKNLZ-YJBOKZPZSA-N 427.497 4.061 0 1 IIAF COc1ccccc1OCCN1C[C@@H](COc2ccc3c(c2)[nH]c2ccccc23)OCC1=O 96939523 DLNKVGVGQJIPKR-IBGZPJMESA-N 446.503 4.015 0 1 IIAF CCCN(CCC)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(C)c(C)c1 103623135 XKDALGGFVHRWSW-UHFFFAOYSA-N 426.590 4.015 0 1 IIAF CCCn1ncc(S(=O)(=O)N[C@H](C)c2nc3ccc(C(F)(F)F)cc3n2CC)c1C 144483415 RQDJUYADCOMWJI-GFCCVEGCSA-N 443.495 4.029 0 1 IIAF CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)c4cccnc4)CC3)ccc12 149602261 AGMYOTPZBIEZNV-UHFFFAOYSA-N 429.549 4.105 0 1 IIAF CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 255207083 DOMPIYLJQFTRGI-UFUNJYNFSA-N 436.677 4.381 0 1 IIAF C1=CN2CCOCCN3C=CC(=NCCSCCN=C1c1ccccc12)c1ccccc13 377853460 HVQIFWZIWZDYAE-UHFFFAOYSA-N 444.604 4.396 0 1 IIAF O=C(c1ccc(F)cc1)C1CCN([C@@H]2C[C@H](OCc3ccc(F)cc3)CC[C@H]2O)CC1 473090733 AFDPQDNIPFKNJO-WXFUMESZSA-N 429.507 4.358 0 1 IIAF C/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CC/C=C(\C)CC[C@H](O)C(C)(C)O 473096862 CBQSQQCAFNEQFL-YDIHSEQDSA-N 432.557 4.327 0 1 IIAF CCS(=O)(=O)c1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586983645 AARQSGSCJUPHLD-LJQANCHMSA-N 448.386 4.304 0 1 IIAF CO[C@@](C(=O)c1c(CO)oc2cc(Br)cnc12)(c1ccccc1)C(F)(F)F 587276228 KHDHGGMHOMAQEI-QGZVFWFLSA-N 444.203 4.370 0 1 IIAF COC(=O)c1ccn(COc2ccccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1 587515916 PIDCWSSUDZKZGI-HSZRJFAPSA-N 432.476 4.292 0 1 IIAF CC1=C[C@]2(CC(=O)N1Cc1cccnc1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587762678 ZIWOHQLXEXJLEO-YEJXKQKISA-N 430.321 4.049 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)C2CCCCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800771 YYUVKSZCUODEJI-ZSEKCTLFSA-N 440.353 4.420 0 1 IIAF COC(=O)c1cc(OC)cc(OC)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587810409 XCLSRADVCUCFRV-GIGQVBGESA-N 438.293 4.016 0 1 IIAF CCOc1cc(C=O)c(OCC)n1-c1cc(C(=O)OC)c(Br)cc1Cl 587937711 WSRMEEHYYNEOTN-UHFFFAOYSA-N 430.682 4.290 0 1 IIAF COc1cccc([C@@H]2Oc3ccc(OC)cc3[C@]3(NCCc4cc(C)c(F)cc43)C2=O)c1 962143714 IPEYNGLADQJEQG-AHWVRZQESA-N 433.479 4.243 0 1 IIAF CC(C)(C)OC(=O)N1CCC(F)([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)CC1 962729673 JDNLNQYGPZVSJS-CVEARBPZSA-N 430.442 4.113 0 1 IIAF CC(C)(C)OC(=O)N1CCCc2cc([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)ccc21 962898831 OYFVRNLSBHZOKL-FPOVZHCZSA-N 426.488 4.202 0 1 IIAF CCOC(=O)C[C@]1(c2ccccc2Cl)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962956032 AYIIGYONTWMNFI-FOIQADDNSA-N 444.261 4.067 0 1 IIAF COc1ccc2c(c1OC)[C@](C)(c1cc[nH]c3nccc1-3)N(C(=O)c1ccccc1N)CC2 963157335 PKQLQWUBTKBDBK-SANMLTNESA-N 442.519 4.076 0 1 IIAF CO[C@@H]1CCC[C@H](c2cnc(N)c(-c3ccc(C(=O)NCc4ccccc4)c(F)c3)n2)C1 1772569963 YDUSAPZUOUJGNM-PKOBYXMFSA-N 434.515 4.468 0 1 IIAF O=C(Nc1ccc(Cl)cc1)[C@H]1CN(C(=O)c2cccc(-c3cn[nH]c3)c2)CC(F)(F)C1 1772605572 OYEKYMGUILDZLC-MRXNPFEDSA-N 444.869 4.466 0 1 IIAF FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(C[C@H]3CCOc4ccccc43)cn2)c1 1857765116 XZDINZFIWOOKIK-CQSZACIVSA-N 426.402 4.315 0 1 IIAF Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NC[C@H]3CCCN4CCCC[C@@H]34)c2o1 2356424189 QBNKOCLPOQKJRB-CTNGQTDRSA-N 434.536 4.285 0 1 IIAF O=C(Nc1ccc(F)cc1)[C@@H](c1cc2ccccc2o1)N1CCN(C(=O)c2ccco2)CC1 95569725 AEKWPCQQZMNXJK-HSZRJFAPSA-N 447.466 4.303 0 3 IIAF CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4295022 DVBHNYDDTRDZBD-AQNXPRMDSA-N 437.943 4.278 0 1 IIAF COc1ccc2c(C(=O)N(C)CC(=O)O)cc(-c3ccccc3)cc2c1Br 13823591 MJXUOLDVSUDZCE-UHFFFAOYSA-N 428.282 4.435 0 1 IIAF O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)Nc1cccc(O)c1 15673524 ZURDWCYZMHZRKT-ROUUACIJSA-N 437.565 4.470 0 1 IIAF biogenic c1ccc(Cn2c(NC3CCN(CCOc4ccccc4)CC3)nc3cccnc32)cc1 29566127 YFXYNNOCTSSDMO-UHFFFAOYSA-N 427.552 4.435 0 1 IIAF CC(C)=CC[C@]12Oc3cc(O)ccc3[C@@]1(O)Oc1c3c(cc(O)c1C2=O)OC(C)(C)C=C3 34275445 MHRZMNXTSUHNDN-JWQCQUIFSA-N 436.460 4.190 0 1 IIAF biogenic COc1cc(C(=O)OCCCCCCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O 49807963 NHQAWDYBHFPUKA-UHFFFAOYSA-N 446.496 4.469 0 1 IIAF Cc1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1 64540855 SDYIEZQWPNAGDL-UHFFFAOYSA-N 425.398 4.090 0 1 IIAF COc1cc(O)c([C@@H](CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2ccccc2OC)c(OC)c1 95597120 ABVAVJCJOQVKPM-QKLQHJQFSA-N 427.541 4.445 0 1 IIAF CN(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(NC(=O)CC(C)(C)C)c4)c3c2)n[nH]1 164775701 XVJGHRKGBSQLKU-UHFFFAOYSA-N 431.544 4.451 0 1 IIAF O=C1C(=O)N(c2nc3ccc(Cl)cc3s2)[C@@H](c2ccco2)[C@@H]1C(=O)c1ccco1 169689894 WDQWOQNTQWSXDL-CVEARBPZSA-N 426.837 4.292 0 1 IIAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccnc(Cl)c3[nH]2)ccc1Cl 586963953 SAFODCQECHSPQM-UHFFFAOYSA-N 433.324 4.396 0 1 IIAF CC(=O)Nc1ccc(Cl)c(-c2nc3c(I)cnc(Cl)c3[nH]2)c1 587048820 ATDOACAKAQRLEP-UHFFFAOYSA-N 447.063 4.495 0 1 IIAF Brc1nccc2nc(/C=C\c3cccc(I)c3)[nH]c12 587183733 HVRICVMHAWBZMI-PLNGDYQASA-N 426.055 4.495 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C(=O)N(CC(C)C)c4ccc(Br)cc41)[C@@H](C2)C3=O 587416551 CXZRIRQXHRFVMT-AOMKIAJQSA-N 442.309 4.103 0 1 IIAF CCOC(=O)/C=C\c1cc([C@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cn1C 587431717 QMZHXUYSTVANBE-CIIZHSHYSA-N 443.499 4.301 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccn(S(=O)(=O)c3ccc(C)cc3)c1)CC2=O 587490172 WKMAOKKKOXBPHC-JOCHJYFZSA-N 425.506 4.398 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(F)(F)C1 587556273 NWFRBYKRQWWJMN-VGSWGCGISA-N 447.434 4.369 0 1 IIAF O=C(O)CC[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570833 MEXRZIKGMQIVKK-OFNKIYASSA-N 426.371 4.392 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)C21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594539 MSCQFDYNXDIOEG-NWOVYYGNSA-N 437.492 4.370 0 1 IIAF COc1ccc2c(c1)[C@H](CC(=O)O)C[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602439 XRGJBEQAFGITCS-UQSXEEQZSA-N 432.428 4.220 0 1 IIAF CN1C(=O)CS/C1=C/[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587620092 XBYVITPTNMJBCF-ZUXRGEEZSA-N 425.506 4.185 0 1 IIAF C[C@@H](C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)n1ccc(C(F)(F)F)n1 587655533 LSIMLUOYLUPPOZ-NSHDSACASA-N 448.351 4.458 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cccc(C(F)(F)F)c12 587712471 KURQRGQMEHSANW-CQLKUDPESA-N 429.211 4.337 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc(OC(F)(F)F)ccc12 587717760 GQUMITKWYJZAJK-CQLKUDPESA-N 445.210 4.217 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587764354 DVRNLLPHTFRHRL-ASSNKEHSSA-N 433.369 4.475 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)CCC(=O)O)(c2ccccc2)N1 587826521 HQRDYWICUGGYPY-YEJXKQKISA-N 434.305 4.190 0 1 IIAF CCN1C(=O)[C@H]([C@@]2(C)c3ccsc3CCN2Cc2cccn2C)C(=O)c2ccccc21 962396968 IGNHEIDZTCOHOZ-RCZVLFRGSA-N 433.577 4.226 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2nc3ccc(Br)cc3o2)N1 962952617 IFQDTEOTBYKCQE-NHYWBVRUSA-N 443.631 4.210 0 1 IIAF Cc1ccc([C@]2(Cn3nc(C)cc3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962972341 UNXBPYBIMQEMJI-XXBNENTESA-N 445.897 4.283 0 1 IIAF COc1ccc2c(c1OC)[C@@](C)(c1cc[nH]c3nccc1-3)N(C(=O)c1ccccc1N)CC2 963157330 PKQLQWUBTKBDBK-AREMUKBSSA-N 442.519 4.076 0 1 IIAF CC(C)C[C@]1(c2c[nH]c(C(=O)O)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963175192 BEQDRYLKXOSGAK-QFBILLFUSA-N 444.837 4.274 0 1 IIAF Cn1ccc2c(N3CCN(CCCCOc4ccc5c(c4)NC(=O)CC5)CC3)cccc21 1857547129 JVPFEJREBIUBMB-UHFFFAOYSA-N 432.568 4.044 0 1 IIAF CCn1c2ccccc2c2cc(NC(=O)c3cccnc3N3CCN(C(C)=O)CC3)ccc21 1857755206 FJHHVBJAPHISMS-UHFFFAOYSA-N 441.535 4.130 0 1 IIAF CCCCCC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 2356515115 AUQNCYGTSFESRS-CUYJMHBOSA-N 426.532 4.229 0 1 IIAF CC1=C[C@H](CN(C)CCO)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 2356587268 FLGFRJIKVGUPLG-XJUOHMSHSA-N 426.605 4.124 0 1 IIAF CO[C@@H]1c2cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c2[C@@]23CCCC(C)(C)[C@@H]2[C@H]1OC3=O 2356637543 WAEGSBQAQLUGKP-VUDCNRLCSA-N 444.524 4.351 0 1 IIAF O=C1N=C(O)[C@H]([C@@H]2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)N1C1CCCCC1 9358862 WUMJAXWFCYBWEP-SFTDATJTSA-N 431.492 4.251 0 3 IIAF COc1ccccc1CCc1nnc(CCC(=O)N(C)Cc2cccc3cnccc23)o1 12595556 BRCZLTJRPPKNBS-UHFFFAOYSA-N 430.508 4.003 0 3 IIAF O=C(c1cccs1)N1C[C@@H](O)[C@H](n2cc(C3CC3)nn2)C[C@@H]1c1ccc(Cl)cc1 61923157 DTUWFWFHFNQHKM-GUDVDZBRSA-N 428.945 4.060 0 3 IIAF CN1CCN(c2ccnc3ccc(NC(=O)Cc4cccc(Cl)c4Cl)cc23)CC1 586016 ZBKBNAKQRVVPHI-UHFFFAOYSA-N 429.351 4.475 0 1 IIAF O=C(NC[C@@H](O)c1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4211745 FVBFRKDASIPWNP-DYXWJJEUSA-N 426.925 4.343 0 1 IIAF O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(F)cc2)C1=O 13492838 XFECTYLSWQXLMX-UHFFFAOYSA-N 436.226 4.281 0 1 IIAF CCN(CC)CCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964927 MSXUGNLPKHOVHP-UHFFFAOYSA-N 444.597 4.339 0 1 IIAF Cc1nnc(N2CCC(C(=O)NC(C)(C)C)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12 20564375 WSGXKKXYHLDIQJ-UHFFFAOYSA-N 440.979 4.217 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)NCCCSC 82220552 CNMNZKXBEZEBSR-FQJMAMRSSA-N 446.657 4.306 0 1 IIAF COc1ccccc1NC(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccccc2OC)cc1 100093860 JNLZHKZPPQQNQN-BRTYFSMRSA-N 429.520 4.343 0 1 IIAF COc1cccc(CS(=O)(=O)Nc2ccc(NC(=O)N3Cc4ccccc4C3)cc2)c1 166371094 YNYGCOVALYMQLG-UHFFFAOYSA-N 437.521 4.185 0 1 IIAF CCc1nn(Cc2ccc(C(=O)Nc3ccc4ccccc4n3)cc2)c(CC)c1CC(=O)O 168941355 BELBLCAZAKXRGG-UHFFFAOYSA-N 442.519 4.484 0 1 IIAF COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)cc(C(F)(F)F)c1 205761890 XPXKVXMEVBZGAN-OAHLLOKOSA-N 434.414 4.100 0 1 IIAF 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O=C(O)c1cc(F)cc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c12 587158500 ZGEXJORLVVNPJM-UHFFFAOYSA-N 449.211 4.137 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c(CCCNc3cc(C)ccc3OC)nc2c1 587228604 UBWGAOCMRPNPHP-UHFFFAOYSA-N 432.318 4.474 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1cccc(S(C)(=O)=O)c1)(c1ccc(C)cc1C)[C@@H](C2)C3=O 587448334 IGVVKFYZENEZAX-NVQXNPDNSA-N 448.540 4.407 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(C2CCCCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594336 GPTXNDVQIFJRFV-OFVILXPXSA-N 438.476 4.195 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1sc(N2CCOCC2)nc1Cl 587612621 MFGZRJXVCIMLPZ-QAPCUYQASA-N 444.896 4.042 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC3(CCN3C(=O)OC(C)(C)C)C2)N1 587776205 VRKNJDHBXQDNSG-BEVBOREHSA-N 425.342 4.491 0 1 IIAF COc1ccc2c(c1)OC(c1ccccc1OC)=C[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962907998 TUBCIJUFTYUPHH-HFZDXXHNSA-N 447.462 4.119 0 1 IIAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5nc6ccccc6s5)cc4)c12)CCC3 1857562201 NIZNTYUQALXNEG-UHFFFAOYSA-N 440.532 4.113 0 1 IIAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)CC[C@@H](C)C4)CC1 1857593660 YKWLZYCRZDDCTC-OAHLLOKOSA-N 429.948 4.317 0 1 IIAF O=C(NS(=O)(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccccc1)c1ccc(Cl)s1 1857656353 BFQGSKVNFAPTQK-MOPGFXCFSA-N 446.937 4.006 0 1 IIAF C[C@@]12[C@H]3CC[C@]4(C)[C@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@]13C[C@H]1C[C@H]2O[C@@](C)(O1)O3 2356653141 BVIKZDOSWIBQSC-YOGYQGKVSA-N 442.552 4.101 0 1 IIAF C[C@]1(O)CCN(C(=O)c2ccccc2)[C@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356752274 HPKQCXGMDXOXNS-LGVFNWMJSA-N 438.524 4.024 0 1 IIAF CCCCn1nnnc1[C@H](c1cc2ccccc2o1)N1CCN(c2ccccc2F)CC1 95600457 CRUWFOKQDXQJSZ-QHCPKHFHSA-N 434.519 4.270 0 3 IIAF COc1ccc(C2=Nc3ccccc3N(C(=O)c3ccncc3)[C@@H]2C(=O)NC(C)(C)C)cc1 199239336 CAPTUXYEEPOYRI-QHCPKHFHSA-N 442.519 4.155 0 3 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4295021 DVBHNYDDTRDZBD-VAMGGRTRSA-N 437.943 4.278 0 1 IIAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2o1 13589839 IAJYGGOZTIKTRG-FQEVSTJZSA-N 428.444 4.111 0 1 IIAF CCOP(=O)(Cc1ccc(-c2nc3cc(OC)c(OC)cc3c(=O)n2C)cc1)OCC 29224282 ZEPODJNCMJYWRD-UHFFFAOYSA-N 446.440 4.384 0 1 IIAF CC[C@H](CO)Nc1nc(NCc2ccc(-c3cccnc3)cc2)c2ncn(C(C)C)c2n1 33965122 AXLQKORZTHWACD-HXUWFJFHSA-N 431.544 4.264 0 1 IIAF CN(c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1)[C@H]1CCOC1 40937559 SERMJUONYNLZRA-KRWDZBQOSA-N 432.446 4.378 0 1 IIAF Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N2CCC(C)CC2)c2sccc23)c1 53230598 LSABJHJMQVOZLB-UHFFFAOYSA-N 441.582 4.025 0 1 IIAF O=C(O)c1ccccc1Oc1nccnc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 53230812 YLEICNORUHBECR-UHFFFAOYSA-N 440.264 4.075 0 1 IIAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NCCCc3ccccc3)ncnc21 82179822 IGHJAPLPOYRBPZ-UHFFFAOYSA-N 448.958 4.328 0 1 IIAF C[C@H]1Cn2c(c(NCCC(C)(C)C)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207219 LEJHHIYTOCAUKW-LBPRGKRZSA-N 425.360 4.027 0 1 IIAF CN[C@H]1CCc2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2[C@@H]1Cc1ccccc1 88260878 SPTCBYCVSNSCNG-UIOOFZCWSA-N 434.605 4.334 0 1 IIAF Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC(C)(C)C)c1F 95594254 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XLWYQIBXRHNRRJ-AWEZNQCLSA-N 444.304 4.244 0 1 IIAF COc1ccc([C@H](NC(=O)c2ccc(O)nc2)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1 1857754809 UKBDCMASILOVDE-QFIPXVFZSA-N 433.508 4.203 0 1 IIAF COc1ccc2nc(C[C@@H]3CN(C(=O)c4ccc(Cl)cc4)CC[C@H]3CC(=O)O)[nH]c2c1 2356303592 YUPHFBFVHQELJZ-JKSUJKDBSA-N 441.915 4.021 0 1 IIAF CCCCCC=CCC=CC=CC=C[C@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O 2356549028 OTZRAYGBFWZKMX-ACRUOGEOSA-N 439.618 4.311 0 1 IIAF O=C(N[C@@H]1CCCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(F)c(F)c1 199408323 VUTQSGKTGBEOCO-GOSISDBHSA-N 442.384 4.175 0 3 IIAF CCOC(=O)[C@@H](Nc1cc(C)c(C)cc1NC(=O)OC(C)(C)C)c1nnnn1C(C)(C)C 205858628 RLPYGSYJPHEPJB-KRWDZBQOSA-N 446.552 4.108 0 3 IIAF O=C(CCCN1CCN(CC[C@@H]2CCc3sccc3C2=O)CC1)c1ccc(F)cc1 22032888 AWPTVVFLXLCOBI-IBGZPJMESA-N 428.573 4.303 0 1 IIAF CCc1ncnc2cc(OC)c(OC[C@@H](O)CNC(C)(C)Cc3cc4ccccc4[nH]3)cc12 28331271 BTCFOUOTRLPAFV-IBGZPJMESA-N 448.567 4.033 0 1 IIAF C[C@H]1OC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4cc(OCC(N)=O)ccc4n3)[C@H]12 28572382 WLOQUEZIGLUMHA-GGKDEEGVSA-N 434.536 4.116 0 1 IIAF CC(C)[C@@H](C)Nc1cc(-c2[nH]c(SC[C@H](O)CO)nc2-c2ccc(F)cc2)ccn1 40861890 REHAUQAQYJALOK-RDTXWAMCSA-N 430.549 4.180 0 1 IIAF CCCOc1ccc2[nH]c(-c3ccccc3)c(C3=C(Br)C(=O)NC3=O)c2c1 40917889 GJWPTMIXVBPOIN-UHFFFAOYSA-N 425.282 4.386 0 1 IIAF COCCN(C)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1 66105056 SIRPBJFQIJRLJZ-UHFFFAOYSA-N 434.993 4.318 0 1 IIAF CCCc1cccc(C[C@H](O)/C=C/[C@H]2CSC(=O)N2CCSCCCC(=O)O)c1 73199150 QRVTYTUOOOVOOR-ILXKITPQSA-N 437.627 4.234 0 1 IIAF C[C@@](O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)c(F)c1 100618835 VDAHENXQEHKYTB-CPKIHRHESA-N 432.499 4.002 0 1 IIAF Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n(C3CCCC3)n2)cc1C(F)(F)F 146500311 FPJGVTZREYEFAS-UHFFFAOYSA-N 435.494 4.239 0 1 IIAF C[C@@H](Oc1cc(-c2ccc(CN3CCCCC3=O)cc2)cc2ncccc12)[C@H]1CNC(=O)C1 147823127 YMONIRJSSYFYAT-XMSQKQJNSA-N 443.547 4.318 0 1 IIAF COC1CCC2(CC1)Cc1ccc(-c3cnc(C)nc3)cc1[C@]21CC(=N)N(C(C)C)C1=O 169700450 HCTSCAWGPPMCIN-FNEQHPHYSA-N 432.568 4.439 0 1 IIAF CCc1cncc(-c2cc3c(cn2)cnn3-c2ccc(Cl)c(N3CCC[C@H](N)C3)n2)c1 216475637 QKQSCRNMPDQOQG-SFHVURJKSA-N 433.947 4.021 0 1 IIAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2ccccn2)s1 217398057 MIPXSCOEYZXMHU-OUCADQQQSA-N 445.932 4.133 0 1 IIAF COc1ccc2[nH]nc(C(=O)NCC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)c2c1 221875728 SSBIYOZBJTXDML-UHFFFAOYSA-N 446.473 4.232 0 1 IIAF COC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C/C=C/I 253634049 NHXMCNVSIJECMD-UHPZSHDNSA-N 445.728 4.398 0 1 IIAF CCn1nc(C)c2c1C(=O)N(c1cc(C)c3nnc(C)n3c1)[C@@H]2c1ccc(Cl)cc1F 261128009 KOWPYSXWLGSRKS-LJQANCHMSA-N 438.894 4.413 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(Cl)ncc3[nH]1)C(=O)OC2 586915566 NXPLXJINSPFLJJ-WCIBSUBMSA-N 427.888 4.426 0 1 IIAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(I)cc4[nH]3)cc2N1 587123245 HGPADSYZXGVMEP-MADCSZMMSA-N 447.202 4.339 0 1 IIAF NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c2c1 587161373 QSSFDNXQFWZHKH-UHFFFAOYSA-N 427.233 4.418 0 1 IIAF COc1ccc([C@]2(COC(C)=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587355378 XKVKJEOGXAHVGZ-ZCYQVOJMSA-N 436.435 4.357 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1sc(N4CCOCC4)nc1-c1ccccc1)[C@@H](C2)C3=O 587450903 LWCAWBQIWRYJQZ-HTAPYJJXSA-N 434.517 4.144 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N(CC)CC)cc1)CC2=O 587483960 GXYYOPVWNLVVBZ-QHCPKHFHSA-N 431.554 4.256 0 1 IIAF COc1cccc([C@@]2([C@@H](C)CN(C)C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587573970 VKUBGSTZZMJSQA-UIIQVKDUSA-N 433.504 4.456 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(CO)OC=C2OCc2ccccc2)N1 587832957 LTBJRANVXUQODK-PEBXRYMYSA-N 446.316 4.282 0 1 IIAF C[C@@H](/C=C/c1ccccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 1857617355 HORYKXQTOYPNOR-VNIUMRBFSA-N 429.520 4.137 0 1 IIAF C[C@@H](N(Cc1ccc(Cl)cc1)C1CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857633035 PIUPGBBYDLZPMW-IVZQSRNASA-N 432.902 4.151 0 1 IIAF CN(C)c1ccc(-c2cn(CCn3c(=N)sc4cc(OC(F)(F)F)ccc43)nn2)cc1 1857634289 OKMXXSQRIBXIDX-UHFFFAOYSA-N 448.474 4.106 0 1 IIAF Cc1cc(C)nc(NC(=S)N2CCC(NC(=O)c3cccc(C(F)(F)F)c3)CC2)c1 1857750841 WLJZAFDGNKNAOM-UHFFFAOYSA-N 436.503 4.308 0 1 IIAF CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccccc2)C1 13862755 ARQQAWGLHSVKJB-PKTZIBPZSA-N 442.003 4.092 0 1 IIAF CCCCCN1CC(=O)N2[C@@H](c3ccccc3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15955833 SGGLOEQDPJXEGS-BWKNWUBXSA-N 431.536 4.052 0 1 IIAF biogenic Cc1ccc([C@H]2[C@@H](C)C(=O)[C@H](C)[C@H](c3ccc(C)cc3)N2C(=O)CN2CCOCC2)cc1 28712966 MQGDRRHZWVJFFK-FJIJVGMHSA-N 434.580 4.102 0 1 IIAF CC(C)CN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NCC3 34841817 GVRZRZLXJQOUEQ-OAQYLSRUSA-N 449.570 4.487 0 1 IIAF COc1ccc(CN2CCN([C@H](c3ccccc3OC)[C@@H](O)c3ccccc3)CC2)cc1 39238997 LEMLVVIAHJNKGQ-SXOMAYOGSA-N 432.564 4.296 0 1 IIAF COc1ccc(OC)c(CN2C(=O)CS[C@@H]2c2ccc(F)c(Br)c2)c1 40391886 WHNXOEMYTQFDEH-GOSISDBHSA-N 426.307 4.380 0 1 IIAF Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2Br)cc1 40943295 IAENIESYKGMJLP-UHFFFAOYSA-N 432.225 4.066 0 1 IIAF O=S(=O)(c1ncc(Cl)s1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@@H]1C1CC1 45262121 VONONKABRHIFEM-HNNXBMFYSA-N 428.873 4.125 0 1 IIAF COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82084736 NQJWSNLRPOVLGI-GOSISDBHSA-N 427.551 4.092 0 1 IIAF CC(C)(C)CCNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@H](c1ccccc1)CN2 82209878 YMOWZPYULNCXDQ-FQEVSTJZSA-N 436.531 4.060 0 1 IIAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4[C@H](O)CC4=CC(=O)CC[C@]45C)[C@@H]3C(=O)N2C1 85980580 JRKNTCDSHHKHTC-GTUKHWHYSA-N 425.613 4.218 0 1 IIAF biogenic COCCN(CCOC)Cc1cc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn12 95552749 BJBASETWGBTAER-UHFFFAOYSA-N 437.371 4.415 0 1 IIAF Cc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccccc4)cc3[C@@H]21 95599439 CXUCYUPFBBGPFT-YMVVMYQSSA-N 448.588 4.225 0 1 IIAF CC1=Nc2ccnn2[C@H](c2ccc(C)c(C)c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720867 NVHOYFNDBYEKCM-JWQCQUIFSA-N 445.542 4.299 0 1 IIAF COc1cc2cc(NC(=O)[C@@H]3CCC[C@H](NCc4ccccc4)C3)c(=O)oc2cc1OC 206548831 UGTGSTDFYWUXNH-MJGOQNOKSA-N 436.508 4.097 0 1 IIAF CN1[C@H]2CC[C@H]1[C@H](C(=O)OC/C=C\I)[C@@H](c1ccc(Cl)cc1)C2 261096019 FKTFVZQHVASJNO-QUXKXLPXSA-N 445.728 4.398 0 1 IIAF COc1cc(Br)c([C@H](N)c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1OC 586974711 GLQOMWDBQLMWNT-AWEZNQCLSA-N 432.652 4.322 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1 587007796 RVNYKQRGINIPTD-UHFFFAOYSA-N 443.754 4.119 0 1 IIAF Cc1cc(Br)c2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2c1 587112628 KULYMLLTAZJWGA-UHFFFAOYSA-N 437.223 4.354 0 1 IIAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c(F)c1 587145827 SMBUDIRHSHROIB-UHFFFAOYSA-N 426.425 4.289 0 1 IIAF CC(=O)C[C@H](c1ccco1)[C@@H]1C(=O)Oc2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587412757 OKJNZXTWMOJPDG-RXMJPHHWSA-N 445.471 4.329 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc(Cl)cc1)(C1CCN(C(C)=O)CC1)[C@@H](C2)C3=O 587423486 UPDYPEFFNYJGQS-GBXCKJPGSA-N 425.912 4.250 0 1 IIAF CCOC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587518538 KUPMCQHEZCVAKJ-KBMIEXCESA-N 443.540 4.232 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cncc(I)c1 587567952 GDIGJIZVTUCGMC-APWZRJJASA-N 445.212 4.095 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c[nH]nc1-c1ccc2c(c1)OCO2 587593404 JJYWYJFUJRZVGP-YKSBVNFPSA-N 428.400 4.214 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)(c2ccc(Br)cc2)N1 587683095 UQFKLNLPTSIJDT-BTDLBPIBSA-N 429.127 4.121 0 1 IIAF COc1cc2c(cc1OC)[C@@](c1cccnc1)(c1c(N)sc3c1CCC3)N(C)[C@H](C)C2 962626667 GAZDBMZWZRYCID-BZQUYTCOSA-N 435.593 4.400 0 1 IIAF O=C(O)c1ccoc1COc1cccc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962731720 TWKLTYHHUGRFPM-UYAOXDASSA-N 445.393 4.292 0 1 IIAF C[C@H]1c2cccc(-c3cnn(C)c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl 1857567831 MJDOWJUPBHLXIH-GOEBONIOSA-N 444.362 4.443 0 1 IIAF C[C@@H]1CC[C@]2(C)N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3C[C@H](O)[C@@H]3C[C@H](O)CC[C@@]31C)[C@]2(C)O 2356366144 AZGPMTJYEKEBGD-SEZBZVCGSA-N 445.688 4.068 0 1 IIAF CC(C)CC(=O)OCC1=C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@](C)(CC(=O)O)O2 2356430498 MCWMHXJEXJBWNW-ZLFQEZBCSA-N 436.589 4.492 0 1 IIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)cc(OC)c1 767246 URDXOEPXNRMSTK-NOZRDPDXSA-N 430.504 4.155 0 1 IIAF COc1cc([C@@H]2CC[C@H](OCCCn3c(C)nc4cnccc43)O2)cc(OC)c1OC 11687530 VMYSWDNNDBESMT-SIKLNZKXSA-N 427.501 4.050 0 1 IIAF CCCn1c(S)nnc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 28523387 XJAPTVGKEILQMA-UHFFFAOYSA-N 438.372 4.239 0 1 IIAF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC=C(F)F)c2)C1=O 35261810 UHWBHOZJAQBPJW-OAQYLSRUSA-N 437.393 4.077 0 1 IIAF CN(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)Nc1ccc(CO)cc1)c1ccccc1 45386825 UZDLUVZMXJAPTJ-VWLOTQADSA-N 427.504 4.041 0 1 IIAF COc1ccc([C@@H]2Nn3c(nnc3-c3cc(OC)ccc3Br)S2)c(OC)c1 73294973 OZFNBKYVINJEAF-QGZVFWFLSA-N 449.330 4.081 0 1 IIAF COc1cc2nc(N3CCCN(C)CC3)nc(NCCCCc3ccccc3)c2cc1OC 82129907 PESPOOCAWNTQKJ-UHFFFAOYSA-N 449.599 4.224 0 1 IIAF O=C1c2ccccc2N[C@]23C4=C(NCCC4=NC[C@H]12)c1nc2ccccc2c2ccnc3c12 85758687 NBUYWHUWNXXVLX-CRYYWNKWSA-N 429.483 4.076 0 1 IIAF biogenic CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccccc1Cl)C(=O)N(CC)CC 136553527 KOFUOQINGKPFSY-OAHLLOKOSA-N 432.981 4.050 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2cnc(Oc3ccc(F)cc3)cn2)n1 142133168 UCHDSSAFUHZSQS-RDTXWAMCSA-N 438.463 4.352 0 1 IIAF CCc1ccc([C@H]2C[C@H](OC(=O)Nc3ccccc3)CN(C(=O)N3CCOCC3)C2)cc1 149698360 SPOGVGYDCOOOPI-GMAHTHKFSA-N 437.540 4.108 0 1 IIAF Cc1cc(C)c(-c2nc([C@@H](C)O)[nH]c2C)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1 219067100 HAVRAZYRGLYPHG-QGZVFWFLSA-N 432.499 4.248 0 1 IIAF CC(C)Cn1c(SCc2nc3c(N)ncnc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586964997 HGYKJACBWLVBPG-UHFFFAOYSA-N 449.371 4.449 0 1 IIAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(Cl)cnc2[nH]1 586977721 HKAGNDKCBGXUGA-JTQLQIEISA-N 446.530 4.084 0 1 IIAF Brc1ccc([C@@H](c2nc3nc(Br)c[nH]c-3n2)N2CCCC2)cc1 586984777 ITSBPXHJLZWOLR-ZDUSSCGKSA-N 437.139 4.015 0 1 IIAF COC(=O)c1ccnc2[nH]c(C[C@@H](NC(=O)OC(C)(C)C)c3cccc(Cl)c3)nc12 587072102 UBXYFKLITYCGPF-OAHLLOKOSA-N 430.892 4.206 0 1 IIAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587198413 JFKSHMXXNVBHCJ-UHFFFAOYSA-N 426.455 4.414 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)c2cc(C)cc(N)c2O1 587399865 NCIQRHQVPAMGPK-AREMUKBSSA-N 429.472 4.237 0 1 IIAF COc1ccc([C@]2(CCN(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587569988 HRLPZFGSTYGODW-OZXSUGGESA-N 449.503 4.218 0 1 IIAF C[C@@H](Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)n1ncc2ccc(Cl)cc2c1=O 587651835 FQIDKYJSPIIGMB-OAHLLOKOSA-N 432.863 4.389 0 1 IIAF CC[C@@]1(c2ccccc2OCC(=O)N(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587740261 JBMQLPQDANXKDJ-PEBXRYMYSA-N 449.364 4.243 0 1 IIAF CCCS(=O)(=O)c1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587851013 UFGNYZQZHIHCJL-HXPMCKFVSA-N 426.351 4.396 0 1 IIAF CCOC(=O)[C@]1(c2ccc(OC)c(F)c2)NC2(CC2)Cc2ccc(Br)cc21 961329145 XNSXLVVORKAVFO-OAQYLSRUSA-N 434.305 4.082 0 1 IIAF O=C([C@@H]1Cc2ccccc2[C@@H](c2c(Cl)ncnc2NCc2ccccc2)N1)C(F)(F)F 962766411 ODYFIPCRINVPOQ-WMZOPIPTSA-N 446.860 4.477 0 1 IIAF C[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ccccc1-c1ncccn1 1772629315 WZNUKPZCVKITNK-KKSFZXQISA-N 442.445 4.106 0 1 IIAF CCC(=O)N1CC[C@@H](Cn2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1 1857540196 RGUQNSKUQAYWDB-OAHLLOKOSA-N 449.580 4.471 0 1 IIAF CC(=O)c1c(OCCCN2CCN(c3ccccc3F)CC2)ccc2c(C)cc(=O)oc12 1857750772 GHSFCIXWJSXIBB-UHFFFAOYSA-N 438.499 4.034 0 1 IIAF COc1cc(-c2cnc3c(N4C[C@H](C)O[C@H](C)C4)snc3c2)ccc1NC(=O)C1CC1 1911577371 FMCHDKRTPJPQCC-OKILXGFUSA-N 438.553 4.329 0 1 IIAF CC(C)=CCc1c2c(c(O)c3c1O[C@@H](c1ccc(O)cc1O)[C@H](O)C3=O)C=CC(C)(C)O2 2356397751 IDUZXXVWQZBMFV-QPPBQGQZSA-N 438.476 4.174 0 1 IIAF CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CCC(=O)[C@@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1 2356410746 QWVOGENNJWSIPL-MKCTWSOHSA-N 435.520 4.004 0 1 IIAF CC(=CC=C1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@H]2[C@@H](O)C[C@@]1(C)O 2356436079 ZZIIUCYVTHXMHB-KJOPYDSBSA-N 432.557 4.129 0 1 IIAF COCCCNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(OC)cc1OC 2484885 KIHAAPOKAAIGRL-UHFFFAOYSA-N 430.888 4.446 0 1 IIAF CCc1cccc(NC(=O)Cn2c(=O)n3nc(-c4cccc(F)c4)nc3c3ccccc32)c1 8601970 GGOWQATUZDFFRN-UHFFFAOYSA-N 441.466 4.051 0 1 IIAF O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1 29337316 ZWXUIJOENHRFLU-UHFFFAOYSA-N 448.592 4.275 0 1 IIAF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)c3ccccn3)C=C2C)cc1 30880633 JOXXZAHZNBGIRU-FIXSFTCYSA-N 449.595 4.381 0 1 IIAF biogenic CCN(C)CCN1C(=O)[C@@H](OC)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 40511636 OSBBUKIFSYWUNJ-SFTDATJTSA-N 434.989 4.495 0 1 IIAF COC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12 43010444 APAVJWIMYUTAQK-UHFFFAOYSA-N 440.381 4.454 0 1 IIAF COC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1 58581136 MTBODDPAHDHRTA-VBNMEBLOSA-N 434.471 4.275 0 1 IIAF NCCN[C@@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1 66111538 UYZVFAAPDBHGBU-IBGZPJMESA-N 433.552 4.364 0 1 IIAF Cc1cccc(C(=O)N2[C@H](C(C)C)COc3cc(Br)ccc3S2(=O)=O)c1 72135117 JNOMWYFBUIBRLE-INIZCTEOSA-N 438.343 4.006 0 1 IIAF OC[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3ccncc3)CCCCN21 95874500 DHRZOFWSMUHDRO-KWXIBIRDSA-N 431.555 4.312 0 1 IIAF COc1ccc(CN2CCN([C@@H](c3ccccc3)[C@H](O)c3ccc(OC)cc3)CC2)cc1 169330576 CXQVHCCMMNXESQ-RRPNLBNLSA-N 432.564 4.296 0 1 IIAF CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 169687367 UCJWPLQWDAAVMD-CWLKWCNXSA-N 443.521 4.025 0 1 IIAF COc1ccc2c(c1O)Oc1cc(ccc1O)CCC(=O)O[C@@H]1C[C@@H]2N2CCCC[C@@H]2C1 238773849 KASWYBXKTIEDKS-AOIWGVFYSA-N 439.508 4.446 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(C(=O)O)cc3[nH]1)C(=O)OC2 586915761 RKPJIUYMALNCLC-UUILKARUSA-N 436.464 4.076 0 1 IIAF COc1cc(OC)c2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc2c1 586962162 UZEOZCCWWJSHRS-YSGRDPCXSA-N 441.553 4.275 0 1 IIAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CC[C@@H](N1C(=O)c2ccccc2C1=O)C3 586988219 NELSUHYAQQUGPU-CQSZACIVSA-N 446.462 4.305 0 1 IIAF COC(=O)c1ccnc2[nH]c(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)nc12 587022422 XVXFXQWAHGMYTD-UHFFFAOYSA-N 428.477 4.674 0 1 IIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(CO)cc2[nH]1 587217900 FIIYLGQBIJEOHO-LJQANCHMSA-N 439.512 4.145 0 1 IIAF O=C1c2ccc(O)cc2OC2(CN(C(=O)OCc3ccccc3)C2)[C@H]1c1ccc(F)cc1 587344318 NHWSRLNWPJNYMG-QFIPXVFZSA-N 433.435 4.281 0 1 IIAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(Br)cc1OC(C)=O 587378977 YINMGSBVNHEFTD-KRWDZBQOSA-N 434.286 4.370 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OCCCC(=O)O)c(OC)c1)CC2=O 587484725 UTJICFXZWBLPKX-XMMPIXPASA-N 428.481 4.478 0 1 IIAF O=C(O)/C=C\C1=COc2ccc(F)cc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587568677 IIXWXBOMDCAFQK-UAHBCFLNSA-N 446.386 4.306 0 1 IIAF COC(=O)[C@]1(CC(=O)c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587804694 FBWGGHDJWADMRJ-YEJXKQKISA-N 434.305 4.072 0 1 IIAF CCNC(=O)c1c(C)sc2nc([C@H](C)c3cccc(C(F)(F)F)c3F)cc(=O)n12 653850711 XVXXBLCNXUKTRD-SECBINFHSA-N 427.423 4.124 0 1 IIAF Cc1cccc2c1N(C)C(=O)[C@]21c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961776893 NAEMZHYUULNCMN-SANMLTNESA-N 433.552 4.366 0 1 IIAF CC1=C[C@]2(c3cccc(F)c3CCN2[C@H]2CCSC2)c2cccc(F)c2N1CC(=O)O 962697007 AYQKKTKBBOJKEF-FYSMJZIKSA-N 442.531 4.380 0 1 IIAF CCOc1cc(OC)ccc1[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962720542 UQSIUUMLYCJMTI-XLIONFOSSA-N 427.394 4.114 0 1 IIAF COc1cc2c(cc1OC)[C@@](C)(C1(C)CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809781 YENJGHIXMVQTHO-SANMLTNESA-N 432.520 4.468 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC2(CCC2)C1 1772575034 DKCVGHXFHUUPKI-UHFFFAOYSA-N 442.441 4.409 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3coc(C4CC4)n3)c2)c2cnccc21 1772589819 VDSGWWPHGDHUFW-UHFFFAOYSA-N 429.480 4.290 0 1 IIAF Fc1cc(C(F)(F)F)cc(F)c1CN1CCC(c2nnn3cnc4[nH]ccc4c23)CC1 1772636755 ZKGSXCAZGOPWLU-UHFFFAOYSA-N 436.388 4.282 0 1 IIAF Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccccc31)NC2=O 1857604904 KHVDGZRHSTVJLQ-OAHLLOKOSA-N 430.512 4.201 0 1 IIAF Cn1nccc1-c1ccc(C(=O)N2[C@H](C(=O)O)CS[C@@H]2c2ccccc2Cl)cc1 1857637992 RMUIESAKLYZBFA-AZUAARDMSA-N 427.913 4.082 0 1 IIAF CC[C@H]1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)N(C)C)cn21 1857649500 SXOLQAPQZWQGCH-IBGZPJMESA-N 432.520 4.312 0 1 IIAF C[C@@H](N=c1[nH]c(=Nc2ccc(F)c(Cl)c2)[nH]c2c(N3CCOCC3)cccc12)C1CC1 1857768098 INTAIAACRCSJCO-CQSZACIVSA-N 441.938 4.057 0 1 IIAF O=C1C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2cn(Cc3ccc(Cl)c(Cl)c3)nc2N1 1911580874 NJUQSLFZVGWISL-FQEVSTJZSA-N 447.709 4.472 0 1 IIAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@](C)(O)CO2 2356433370 IBRKXUSSHOIDKZ-USWMBKJUSA-N 444.612 4.008 0 1 IIAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61925493 WVWWCYVZYZVZNM-MHZLTWQESA-N 442.515 4.297 0 3 IIAF C[C@]1(C(=O)Nc2cccc(C(F)(F)F)c2)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1 61926173 DOPJNLKDVZDZRF-JOCHJYFZSA-N 441.409 4.199 0 3 IIAF O=S(=O)(c1ccc2ccccc2c1)N1C[C@@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 263590281 HGXJKIGQVRDZLE-LPHOPBHVSA-N 430.888 4.056 0 3 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](C)CCc1ccccc1 4417360 BGASYLSQCXOFBW-POFVEIRZSA-N 434.580 4.276 0 1 IIAF Cc1nn(C(=O)c2ccccc2O)c2c1[C@H](c1ccc3ccccc3c1O)SC(N)=N2 5852689 HUMLAPTUTYGIRN-FQEVSTJZSA-N 430.489 4.227 0 1 IIAF O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@H](CN1CC[C@@H](O)C1)c1ccccc1 13488476 YURULKGWGZYSBI-DENIHFKCSA-N 444.453 4.070 0 1 IIAF CCCCc1ncc(CN(CC(=O)O)Cc2ccccc2)n1Cc1ccc(C(=O)O)cc1 26471580 HAXZXSDIJBHNBI-UHFFFAOYSA-N 435.524 4.059 0 1 IIAF CN(CCCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 27312316 GNAHFHQXZVRRPP-IBGZPJMESA-N 425.510 4.017 0 1 IIAF CCCCn1c2nc(C)ccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29050813 KTPNSHNJZAUHMY-UHFFFAOYSA-N 439.523 4.202 0 1 IIAF COc1ccc(-c2ccc3c(c2)C(=O)c2ccccc2[C@@H]2[C@H](C(=O)O)[C@H](C(=O)O)[C@H]32)cc1 29204638 NWZLYDCUPZYBAX-GSPCLOLRSA-N 428.440 4.189 0 1 IIAF COc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1OC 34630776 LFFVURVORAGEDY-UHFFFAOYSA-N 432.571 4.208 0 1 IIAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@H]1c1ccc(Cl)cc1 40866940 VVIMIJNYMBJIDL-RBUKOAKNSA-N 439.968 4.291 0 1 IIAF CCCCC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12 45255583 VOVABKAMAGNWNV-LJQANCHMSA-N 449.526 4.423 0 1 IIAF c1ccc(C[C@H]2CN(c3ccc4ccccc4c3)CCN2CCNC[C@@H]2CCCO2)cc1 45372460 GYFLNABJMIMHIB-NSOVKSMOSA-N 429.608 4.342 0 1 IIAF CN(C)C(=O)OC1=C(c2cccc3ccccc23)Oc2cc(C(=O)O)ccc2-[n+]2cc[cH-]c21 53650972 AJIGMIDJMNBEEC-UHFFFAOYSA-N 440.455 4.450 0 1 IIAF Cc1cccc(-c2ccc(NCC3CCC4(CC3)CN(c3cccnn3)C(=O)O4)nc2)n1 64540686 BEULKHHGQRAYTK-UHFFFAOYSA-N 430.512 4.240 0 1 IIAF CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 73276300 VRAPEGOWYBOLCP-UHFFFAOYSA-N 432.977 4.137 0 1 IIAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1cccnc1Oc1ccccc1 82198987 RWVIXRCRUBZKRM-IFMALSPDSA-N 439.556 4.190 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(CCO)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O 95562171 ICSHNMXTCQFKLA-OPRSCSRJSA-N 433.592 4.006 0 1 IIAF COc1cc(O)c([C@H](CC(=O)N2CCCC[C@@H]2C)c2ccc3c(c2)OCO3)c(OC)c1 95580864 BPSFOTGQNRKNLZ-MAUKXSAKSA-N 427.497 4.061 0 1 IIAF Cc1ccc(C)c(C2=C(OC(=O)Cc3ccc(Cl)cc3)C3(CCC(=O)CC3)NC2=O)c1 103220721 NBEWMIIESWFUSQ-UHFFFAOYSA-N 437.923 4.466 0 1 IIAF O=C(C[C@@H]1CCCCO1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166688096 ZJFWCYCUEHOFDR-DEOSSOPVSA-N 446.551 4.204 0 1 IIAF CNC(=O)C1=C(C)[C@H]2Sc3ccccc3N=C2[C@@H](C(=O)NC)[C@@H]1c1ccccc1Cl 169720527 KTOKZQQZWMYQTB-SVFBPWRDSA-N 439.968 4.109 0 1 IIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(F)(F)F)c2n1 207623158 YHFRXIUIHKRDLF-UHFFFAOYSA-N 429.406 4.152 0 1 IIAF Cc1cccc(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)n1 219188429 ZVBBQTJQKQJZEM-LBPRGKRZSA-N 435.837 4.365 0 1 IIAF C1=CCOCc2cc(ccc2N2CCOCC2)Nc2nccc(n2)-c2cccc(c2)COC1 253994652 WMUXXPHPNKQBBA-UHFFFAOYSA-N 444.535 4.327 0 1 IIAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc4nn(C)cc4c3)c2cn1)c1ccccc1 261169643 SPYMGAUIICHOKF-OAQYLSRUSA-N 441.495 4.021 0 1 IIAF O[C@H](CNCCN1C[C@H]2CC[C@H]1C2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 299810800 IEHIPTVTGOYVJQ-GDZNZVCISA-N 447.423 4.380 0 1 IIAF O=C(OCC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Br)cc1 473090910 QHZFAHDTWOZLGY-UHFFFAOYSA-N 432.314 4.247 0 1 IIAF CC1=C(CC[C@](C)(O)CO)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12 473172596 YJUJDSCJHXJKTL-WZRRTAINSA-N 444.612 4.200 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(OC)nc4Cl)[nH]c3c2)cc1 587084286 WSQLCTRCVBKQJF-UHFFFAOYSA-N 444.900 4.096 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC(=O)N(Cc1ccccc1)CC2 587584372 XDWUJKIRMNCOKB-JYFHCDHNSA-N 429.472 4.305 0 1 IIAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)NCc1ccc(F)cc1 587655725 PUVMOIJWDXTUHQ-UHFFFAOYSA-N 425.435 4.404 0 1 IIAF CC(=O)Nc1cccc([C@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587742321 QQNXHZJUUFVKLR-WHHFSMLOSA-N 446.364 4.400 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCN2C(=O)c3ccccc3C2=O)N1 587762262 RUXAJDXJUGQNQI-QKVFXAPYSA-N 431.305 4.024 0 1 IIAF COC(=O)c1cc(C=O)n2c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cccc12 587767319 IRNZSNUIQZPXOJ-BIBXISHDSA-N 445.288 4.064 0 1 IIAF COc1ccc(/C=C/Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c(OC)c1 587928359 AODHLECQTLSIGL-ONEGZZNKSA-N 426.416 4.130 0 1 IIAF CC(C)C[C@H]1CC(Nc2nn[nH]n2)=C[C@]2(C1)c1ccsc1CCN2Cc1cccnc1 962998663 OMLJNAJGHRTJJT-FDDCHVKYSA-N 435.601 4.362 0 1 IIAF Cc1ccc2nc(C[C@@H]3CN(C(=O)c4ccc(Cl)cc4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356305792 GQGJKZALGAMOBP-IAGOWNOFSA-N 425.916 4.320 0 1 IIAF CCC=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=CCC 2356417047 OAJYUODHGWMGDC-XZOQPEGZSA-N 426.465 4.393 0 1 IIAF COC[C@@H]1CCCCN1C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 12580423 AJSDZNJKRRYSJR-DEOSSOPVSA-N 436.596 4.414 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccccc2C(F)(F)F)=N[C@H]1c1cccc(F)c1 169704500 YVTFACVSMPLGEM-IBGZPJMESA-N 435.421 4.424 0 3 IIAF COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCC(C)CC4)cc3n2)cc1OC 3629361 IWFYUXNNGMMERH-UHFFFAOYSA-N 448.445 4.304 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4079961 UTGKAFSCYFKJTJ-ILBGXUMGSA-N 447.535 4.413 0 1 IIAF O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 13124137 DBRZLZGTFINYHF-MELADBBJSA-N 446.832 4.245 0 1 IIAF NC(=O)c1ccc2nc(-c3ccc(N4CCN(c5cccc(Cl)c5)CC4)cc3)[nH]c2c1 38450332 RTRXBFGAFBTCQB-UHFFFAOYSA-N 431.927 4.309 0 1 IIAF O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(NC(=O)C4CC4)c3)c2o1 38731810 GHNCIOFKCQPWIS-QFIPXVFZSA-N 429.520 4.272 0 1 IIAF CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC2CCOCC2)nc(-c2ccncc2)n1 39960788 ATXVKZRMGAMXNZ-QTJGBDASSA-N 449.643 4.389 0 1 IIAF biogenic Cc1cccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)c1C 40859846 RKNABOZVLKVFGE-UHFFFAOYSA-N 440.331 4.452 0 1 IIAF CC(=O)N1CCC[C@H]1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(C(N)=O)cc1 43120553 UWOBFBNASCZBDV-QFIPXVFZSA-N 441.491 4.200 0 1 IIAF Cc1c(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc(-c2ccccc2)n1C 58564010 JIUFRGXCNZAJEV-UHFFFAOYSA-N 434.559 4.082 0 1 IIAF O=C1c2cccc3cccc(c23)C(=O)N1CCNCCOc1ccc(OC(F)(F)F)cc1 96928022 OBUPEUBWWZSJEX-UHFFFAOYSA-N 444.409 4.003 0 1 IIAF CCOC(=O)c1nc(Nc2ccccc2Cl)nc(Nc2cc(C3CC3)n[nH]2)c1[N+](=O)[O-] 169215454 HKJUEYFXGRJMOZ-UHFFFAOYSA-N 443.851 4.303 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc4c(cc3[nH]1)OCC(=O)N4)N2 587033247 XTRAIDNGBZRLGO-CBQSTYFFSA-N 441.538 4.021 0 1 IIAF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4[nH]c(=N)[nH]c(Cl)c-4n3)c(Cl)cc12 587078668 YWFMAPGUDXAYTD-QMMMGPOBSA-N 434.283 4.223 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc(Cl)cnc2[nH]1 587106370 ANHAGIXJODPZHS-ZDUSSCGKSA-N 430.839 4.156 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3n[nH]c4c(F)cccc34)nc2c1 587177526 LMTFLXOVNIFEAM-UHFFFAOYSA-N 437.456 4.055 0 1 IIAF N[C@H](Cc1ccc(I)cc1)c1nc2c(Cl)cnc(Cl)c2[nH]1 587183626 FPERJMCDUICNFY-SNVBAGLBSA-N 433.080 4.112 0 1 IIAF CC[C@H](c1nc2cc(OC)c(Cl)cc2[nH]1)n1cc(I)c(C)n1 587184608 DXTVEKMZZYMREL-CYBMUJFWSA-N 430.677 4.334 0 1 IIAF CC(C)[C@@H](c1nc2ccc(N3CCN(C)CC3)cc2[nH]1)N(C)C(=O)OCc1ccccc1 587198977 TZUMNCKOIUSOQO-QHCPKHFHSA-N 435.572 4.280 0 1 IIAF COc1ccc2nc([C@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2n1 587218850 LVKRUEWONCCQKK-KRWDZBQOSA-N 440.500 4.056 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330277 BGWBIJNKQVQNNS-RDPSFJRHSA-N 439.439 4.466 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(COc3cccc(OCC(C)C)c3)[nH]c2c1 587566157 YDBFJNFEYSYTMD-UHFFFAOYSA-N 431.558 4.207 0 1 IIAF O=C(O)C1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587584351 XBUGVUCJWZQXKX-DHLKQENFSA-N 445.471 4.396 0 1 IIAF CC(=O)C[C@@]1(c2cccc(NC(C)=O)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587739508 AATKZHYGDALFQZ-QKVFXAPYSA-N 433.321 4.304 0 1 IIAF CCOc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O 587800079 FITJHGJOQJXZHC-WYRIXSBYSA-N 438.293 4.074 0 1 IIAF CC(=O)Oc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC(C)=O 587813373 VIEKPJNQLBLWNM-WVDJIFEKSA-N 436.277 4.062 0 1 IIAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(N1)C(=O)Nc1ccc3ccccc3c12 963180552 NHUWDMHDHMAZMQ-UWJYYQICSA-N 446.812 4.307 0 1 IIAF COc1ccc([C@H]2CN(Cc3c(F)cccc3Br)C[C@@H]2N(C)C)cc1OC 1772637261 JAVVZZBHSDSGDU-BEFAXECRSA-N 437.353 4.135 0 1 IIAF CC1=C[C@H](CNC(=O)NCc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 2356319102 BXSOJUOGRXVQMH-ISJGIBHGSA-N 448.611 4.442 0 1 IIAF CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccccc1 4103175 GWVSUBVRFMBBDH-UHFFFAOYSA-N 436.556 4.303 0 3 IIAF CCc1nc2c(OC[C@@H]3COc4ccccc4O3)cccn2c1N(C)C(=O)c1cccs1 61905913 BFFSSIROEAQUNA-INIZCTEOSA-N 449.532 4.454 0 3 IIAF COc1ccc(NC(=O)c2sc(=O)n(Cc3ccc(F)c(Cl)c3)c2C)cc1OC 61925993 JLYWUZCDRYCNDC-UHFFFAOYSA-N 436.892 4.329 0 3 IIAF CC1(C)C=CC(=O)[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 3978289 VOKBOMKQXKLQSI-VAGZTMIGSA-N 438.520 4.198 0 1 IIAF O=C(NCc1ccccc1Cl)C1CCN(C(=O)N2CCSc3ccccc32)CC1 8911580 GTALNNZBGJNWFV-UHFFFAOYSA-N 429.973 4.401 0 1 IIAF Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c([C@@H](O)c2ccc(F)cc2)c1 13602451 JLRFZRFZFZGWFE-FQEVSTJZSA-N 425.412 4.045 0 1 IIAF CCCCCCN(CS(=O)(=O)c1ccc(C)cc1)CS(=O)(=O)c1ccc(C)cc1 15777176 JNUXLFWPSMEIDT-UHFFFAOYSA-N 437.627 4.348 0 1 IIAF in-vivo O=C(CSc1nc2ccccc2s1)NC[C@H]1CCCN(CCc2ccccc2)C1 28236269 ZAZBLOZABONPKQ-LJQANCHMSA-N 425.623 4.459 0 1 IIAF O=Cc1ccc(OC[C@@H]2COc3cc(Br)c(Br)cc3O2)cc1 28714389 OSJIZRIHEAJTJU-GFCCVEGCSA-N 428.076 4.243 0 1 IIAF CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(-c3ccccc3)c21 45258259 LXNILWSFMKYWNX-UHFFFAOYSA-N 429.388 4.144 0 1 IIAF O=c1c2ccccc2c(Cc2nnc(-c3ccc(F)cc3)o2)nn1Cc1ccc(Cl)nc1 64446611 ZMFHOLIWDCYQBR-UHFFFAOYSA-N 447.857 4.273 0 1 IIAF O=C(NC1CC1)c1ccc(OC[C@@H]2C[C@H]2C2CCN(c3ncc(Cl)cn3)CC2)cc1F 71332951 RWBWCXVARSSZKV-YWZLYKJASA-N 444.938 4.093 0 1 IIAF CCCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82222867 WXMISMLLTXWULE-UHFFFAOYSA-N 438.494 4.410 0 1 IIAF CCCC(=O)N(Cc1ccc(-c2ccccc2-c2noc(O)n2)cc1)[C@H](C(=O)O)C(C)C 84596984 SZMAETHEUHBGME-NRFANRHFSA-N 437.496 4.347 0 1 IIAF C[C@H](NS(C)(=O)=O)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1 113772985 ZICSKLPWLRHBSM-HJPURHCSSA-N 439.512 4.222 0 1 IIAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4cccc(Cl)c4)nc23)S1 117828820 OQCGIQIYJLJGFM-NSIKDUERSA-N 426.889 4.025 0 1 IIAF CC(C)CN(Cc1cc(F)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cccc(O)c1 148922986 BZEKEOJZSOQFLK-SFHVURJKSA-N 444.547 4.103 0 1 IIAF CCOc1ccc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)nn1 224620164 ADKFYBLTZLMLQY-ZEQRLZLVSA-N 446.511 4.073 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 299877452 HIBJQWBCAARPGE-ZQBYOIRZSA-N 438.330 4.291 0 1 IIAF CCCCCCC1=NO[C@H](c2ccoc2)[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299878924 JYQSZIIFDOENEM-YZGWKJHDSA-N 433.549 4.419 0 1 IIAF O=S(=O)(Cc1ccccc1-c1nc2c(Br)ccnc2[nH]1)c1ccccc1 586921484 JADGAOLOWPVKSH-UHFFFAOYSA-N 428.311 4.361 0 1 IIAF Cn1nc(-c2nc3c(C(=O)O)cccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130372 IOALSTIXVVTPBI-UHFFFAOYSA-N 435.390 4.478 0 1 IIAF C[C@]1(Cn2cc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324754 UFYBRKUPWQXSIT-AZUAARDMSA-N 431.261 4.308 0 1 IIAF CCOC(=O)c1[nH]c2c(c1C)[C@@]1(CCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587386 GMSXBXCLLQEOEC-NBGIEHNGSA-N 433.460 4.399 0 1 IIAF CCOC(=O)C(C)(C)[C@@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587700333 AQURJJNPZCHVRB-FVMDXXJSSA-N 426.248 4.469 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)NCCCc2ccccc2)N1 587751921 BSJKWEWEGDLCAL-OYHNWAKOSA-N 433.365 4.477 0 1 IIAF Cc1cc2cc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c3nnnn3c2cc1C 587792503 ILYWHOPNETXWFY-MPBGBICISA-N 440.320 4.420 0 1 IIAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587799275 XQBBFJLBXIHKQS-GIGQVBGESA-N 441.304 4.009 0 1 IIAF Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587844594 OLUXDPRBBHRCOX-ZUOKHONESA-N 438.362 4.242 0 1 IIAF O=C(Oc1ccccc1)N1CCN(c2nc(C3=NO[C@@H](c4ccccc4)C3)cs2)CC1 653851943 GNSVKGUJLCUUML-OAQYLSRUSA-N 434.521 4.330 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2cccc(Cl)c2)NC2(CC2)Cc2ccc(Br)cc21 961615552 PLCWCROIVVQMBP-NRFANRHFSA-N 448.744 4.422 0 1 IIAF Cn1c([C@@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)nc2cc(Cl)ccc21 962706922 JXNJFNQIDPWVGT-BEFAXECRSA-N 441.812 4.247 0 1 IIAF CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(F)cc23)[nH]1 1857589622 TUEMKIYKYXEZDB-UHFFFAOYSA-N 426.473 4.064 0 1 IIAF C[C@@]12[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@@]4(O)[C@@H]3CC[C@]13C[C@H]1C[C@H]2O[C@@](C)(O1)O3 2356653140 BVIKZDOSWIBQSC-QMOHZOAZSA-N 442.552 4.101 0 1 IIAF O=C(NCc1ccc(F)cc1)c1cc([C@H]2CCCCN2C(=O)CCc2ccccc2)on1 61897832 VOSWZTSUXCXPQO-JOCHJYFZSA-N 435.499 4.430 0 3 IIAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](CO)[C@H](C)CC)c1 4076088 WIFBWVNXJGPXEJ-XWZAUIMXSA-N 444.959 4.354 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(F)cc1Cl 4206230 TVYUNDBXUDSSSR-OACQNMCBSA-N 438.330 4.291 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4296222 BRJGHBIWYRJWGT-IEIRFRATSA-N 438.886 4.421 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCCN1CCCC1 4310413 BYUKAKPSSSFZEO-ZEQRLZLVSA-N 445.604 4.320 0 1 IIAF CS(=O)(=O)c1ccc(-n2nc(COc3ccc4c(c3)OCO4)cc2-c2ccccc2)cc1 13585687 BVHCPVREOGFUNX-UHFFFAOYSA-N 448.500 4.251 0 1 IIAF CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2c1 26267407 GBOQNJBEBJYCQR-ZNZIZOMTSA-N 446.591 4.340 0 1 IIAF COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C 28770386 AMVFAPGBVXXLDL-FQEVSTJZSA-N 434.577 4.050 0 1 IIAF COc1ccc2nccc([C@H]3CN([C@@H]4CCN(Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 28892423 INUSZQXXBJRUKZ-KBMIEXCESA-N 442.519 4.493 0 1 IIAF CN1CC[C@@H](C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)C1 40875928 SPCIJCNDEMGWBQ-YADHBBJMSA-N 448.567 4.374 0 1 IIAF CCOc1c(CNCCCNc2nc3ccccc3[nH]2)cc(Br)cc1OC 45192544 QUKAEPFPXDCTGX-UHFFFAOYSA-N 433.350 4.325 0 1 IIAF COc1ccc(C[C@]2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1C(F)(F)F 49112969 RTVTVBAMFSTSSP-QFIPXVFZSA-N 435.442 4.381 0 1 IIAF Cc1c(OCCCN2CCN(c3cccc4cc(F)ccc34)CC2)ccc2c1C(=O)NC2 64526900 CZMNVXMBURYBAI-UHFFFAOYSA-N 433.527 4.122 0 1 IIAF O=S(=O)(Nc1cccc(CO)c1O)c1ccc(-c2ccc(Br)cc2)cc1 95585278 RDCMHWIWACYDTO-UHFFFAOYSA-N 434.311 4.115 0 1 IIAF Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CC2)c1C 95597786 XQSTTXTWTQUSBJ-UHFFFAOYSA-N 435.528 4.154 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5cccnc5)CCCCN4[C@H]3CO)cc2)c1 95874177 ZJACNHKRKAUMGK-PVHODMMVSA-N 441.575 4.122 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccncc5)c4)ccc31)[C@H]1CC[C@H](C2)N1 100632982 ZSXPAIDBZNOFOK-XMSQKQJNSA-N 429.545 4.422 0 1 IIAF C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O 114919010 OIQWLGJBQWZHOW-RCDICMHDSA-N 436.430 4.491 0 1 IIAF Cc1ccc2c(c1)oc1c(C(=O)NN3CCOCC3)nn(-c3ccc(Cl)cc3Cl)c12 139980640 ABUBFFJYPALUKU-UHFFFAOYSA-N 445.306 4.364 0 1 IIAF Cc1c(C(=O)N2CCN(C)CC2)sc2ccc(Nc3nccc(-c4ccccn4)n3)cc12 144176597 IUCGFBDAWUJBGF-UHFFFAOYSA-N 444.564 4.193 0 1 IIAF CNc1nc(Nc2ccc(C(=O)N3CCC[C@@H](C(F)(F)F)C3)cc2OC)ncc1Cl 147709957 NIDXTWKAMAHCAC-GFCCVEGCSA-N 443.857 4.338 0 1 IIAF O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2c(F)cccc2c1N1CCOCC1 149262533 WFTZHWHUDUBOOJ-UHFFFAOYSA-N 441.311 4.350 0 1 IIAF Fc1ccc([Si]2(c3ccc(F)cc3)CC[C@@H](N3CCN(c4ccccc4)CC3)C2)cc1 170112496 SUBRNIMHHUWIJU-XMMPIXPASA-N 434.606 4.122 0 1 IIAF C[S@@](=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21 220394996 WDZCZEUKODCPLE-GDLZYMKVSA-N 427.957 4.037 0 1 IIAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C=C(Br)Br)cc1)N2 253634068 AEYFRZGFXCIRPL-AYDFFVQHSA-N 429.152 4.172 0 1 IIAF O=C(c1ccc(-c2ccccn2)cc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 473114907 PJAPLBVGRPXTEL-UHFFFAOYSA-N 439.437 4.366 0 1 IIAF Cc1cc2[nH]c(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)nc2c(C)n1 586969628 YBTBNISTJPOSMB-HUUCEWRRSA-N 434.569 4.424 0 1 IIAF CC1=C(c2ccc3nc(C(C)(C)Oc4ccc(Br)cc4)[nH]c3c2)NNC(=O)C1 586996404 PBVDQHRBBDXPNX-UHFFFAOYSA-N 441.329 4.395 0 1 IIAF Nc1cc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c2cc1N 587152897 GNBHFDNRCNSFSQ-UHFFFAOYSA-N 431.500 4.406 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2cccc(OC(F)(F)F)c2[nH]1 587179733 IULGYTDVOOJMQM-UHFFFAOYSA-N 449.170 4.324 0 1 IIAF C[C@]1(c2ncc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587323494 KRADMBYYURIJGI-PXNSSMCTSA-N 429.245 4.358 0 1 IIAF O=C(O)[C@@H](c1cccc(F)c1)c1cc2c(O)nc(O)nc2nc1-c1ccc(Cl)cc1 587368056 HIYBWVQEKJBLBH-INIZCTEOSA-N 425.803 4.112 0 1 IIAF COCOc1ccc([C@@]2(c3cccc(OCOC)c3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587398695 GVTDILLJMOPHDA-AREMUKBSSA-N 449.503 4.452 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C1CCOCC1)([C@@H](C)NC(=O)OC(C)(C)C)CC2=O 587467577 BBXDHKUILILQPB-MYYSRTQBSA-N 433.545 4.389 0 1 IIAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCCCN(C)C 587573931 VHCCWCVVVYEKOI-NVQXNPDNSA-N 449.503 4.434 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc2cc3c(cc2nc1O)OCO3 587585871 HWKNKCNVQAWSSM-OFNKIYASSA-N 429.384 4.078 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1[nH]nc(Nc3ccccc3)c12 587592416 GZNMDZYARDSZBL-BKMJKUGQSA-N 439.471 5.052 0 1 IIAF CCn1cc(-c2cc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c3ccccc3n2)cn1 587653145 QQGRYAMLUMBMAU-UHFFFAOYSA-N 429.867 4.170 0 1 IIAF COC(=O)C[C@]1(C(F)(F)C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587708640 COPCIUBCKOGKGN-UHLUBPPHSA-N 434.174 4.078 0 1 IIAF COc1ccc(-c2cc(O)n(-c3n[nH]c(-c4ccccc4F)n3)c2O)cc1Br 587944522 BETWUHCPJPIWFI-UHFFFAOYSA-N 445.248 4.251 0 1 IIAF CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(CO[C@@H]2CCCCO2)cc(C(=O)O)c1 653699253 OFUZQPZEKVXSMR-JOCHJYFZSA-N 441.480 4.282 0 1 IIAF CC(C)C[C@@]1(c2c[nH]c(C(=O)O)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963175189 BEQDRYLKXOSGAK-LPHOPBHVSA-N 444.837 4.274 0 1 IIAF Cc1nc(C)c(CC(=O)Nc2cc(C(=O)c3cn(C(C)C)c4ccncc34)ccn2)s1 1772605100 GQBTWIGJRXVIBJ-UHFFFAOYSA-N 433.537 4.498 0 1 IIAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H]23 1772645052 ZRAOXGPKOCPJCN-CLWLKPMESA-N 430.589 4.218 0 1 IIAF COc1ccc2[nH]c(C)c(CCNC(=O)c3cnc(Nc4cc(C)cc(C)n4)nc3)c2c1 1857570684 WSNXYXAFYAGWFI-UHFFFAOYSA-N 430.512 4.003 0 1 IIAF Cc1ccc(S(=O)(=O)NCc2ccc(CNC(=O)c3cccc(Cl)c3)cc2)cc1 1857631031 RLZBWKRTUPBHCG-UHFFFAOYSA-N 428.941 4.057 0 1 IIAF CCC(CC)C(=O)N1CC[C@](C)(O)[C@H](NC(=O)c2ccc(F)cc2)[C@H]1c1cccs1 2356289355 UODIOORHTTVOLB-VIZSFHNOSA-N 432.561 4.146 0 1 IIAF Nc1[nH]c(C(=O)c2ccccc2)c(-c2cccnc2)c1C(=O)NCCc1c[nH]c2ccccc12 205703731 XNTPEBCRQZWDRY-UHFFFAOYSA-N 449.514 4.344 0 3 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccoc3)[C@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4043860 VDVKPJSXLRMBCW-UKILVPOCSA-N 446.551 4.080 0 1 IIAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(F)cc1Cl 4207571 RQELASAZYYWYSX-PKOBYXMFSA-N 425.287 4.377 0 1 IIAF CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCN(c2cccc(C)c2C)CC1 8587671 XPGDZQMYDPFKNA-UHFFFAOYSA-N 429.973 4.252 0 1 IIAF O=C(NCC1CCC(C(=O)Oc2ccc3ccc(=O)oc3c2)CC1)OCc1ccccc1 11867488 KRBGBZCKRIMCBX-UHFFFAOYSA-N 435.476 4.431 0 1 IIAF biogenic CCCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OCC)C1=O 15953929 ZKKGOKHZPTYVOE-ATIYNZHBSA-N 445.563 4.442 0 1 IIAF biogenic CCC[C@@H]1CC[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]1COC(=O)C(C)(C)CC 27563863 OCFSRHVZSAWNAA-LPYKTLRWSA-N 428.610 4.411 0 1 IIAF in-vitro CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2cccc(SC)c2)cc1OC 28389980 ZLKANHBQJZDZPF-UHFFFAOYSA-N 430.574 4.133 0 1 IIAF O=C(NCC1CCOCC1)c1cnc(Nc2cc(Cl)ccc2F)nc1C(F)(F)F 28645372 UXFAKWBTPNUZRY-UHFFFAOYSA-N 432.805 4.188 0 1 IIAF COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1O 28712816 LSBMTUQUNMDFLB-QFIPXVFZSA-N 443.503 4.066 0 1 IIAF CSCC[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F 29046090 UCKVADMQPRWORX-SECBINFHSA-N 426.382 4.430 0 1 IIAF CN(C)CCNC(=O)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1 40466824 AFDCQBQZRAFVFB-UHFFFAOYSA-N 438.746 4.186 0 1 IIAF CN(CCCNCc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 40919008 SZVNDYPCCOKKBU-UHFFFAOYSA-N 447.535 4.227 0 1 IIAF O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)C[C@@H](c2cccnc2F)CC1 49089887 QQFZIJVFVZPNPI-SFHVURJKSA-N 434.467 4.435 0 1 IIAF CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccccc3OC)CC2)o1 53296687 RESVDAVSSCAXPU-UHFFFAOYSA-N 434.584 4.215 0 1 IIAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1cc2[nH]c3ccc(F)cc3c2s1)C(=O)O 71318782 FTPFWQRREQUXLQ-USVHUCMKSA-N 444.509 4.057 0 1 IIAF COc1cc2nc(NCCc3ccc(F)cc3)nc(NC[C@@H]3CCCO3)c2cc1OC 82125491 ITJCNCWFAOKCGU-KRWDZBQOSA-N 426.492 4.032 0 1 IIAF CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)[C@@H](c2ccc(F)cc2)N=C(c2ccncc2)N1 100085549 QDVDRQIXJARQBJ-JOCHJYFZSA-N 426.455 4.101 0 1 IIAF O=C(Nc1nnc(C(F)(F)F)s1)[C@@H]1C(=O)N2c3ccccc3Sc3cccc1c32 100658479 JHORUNUUIHOIPG-GFCCVEGCSA-N 434.424 4.422 0 1 IIAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc(Oc3ccccc3)cc2)cn1 114079202 GTRZDWXIXSFZSJ-UHFFFAOYSA-N 427.508 4.248 0 1 IIAF CN1C(=O)CCc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc43)cc21 143444745 FGKRWVGRYFVBDX-QGZVFWFLSA-N 433.430 4.058 0 1 IIAF CCn1nc(-c2cccc(OC(F)F)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1 150270572 HYDUZXRLQCIHJY-OAQYLSRUSA-N 442.466 4.085 0 1 IIAF COC(=O)C[C@H]1Oc2ccccc2-c2ccc3c(c21)C(=O)C(=O)N3Cc1ccc(OC)cc1 299866927 WZHUGQZJBCPDAN-OAQYLSRUSA-N 443.455 4.088 0 1 IIAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)cc1 586878985 GHSUEMYIBNHICJ-UHFFFAOYSA-N 435.505 4.154 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccccc4/C=C\C(=O)O)[nH]c3c2)cc1 586880759 RRUKJLWKIJUNSL-MLPAPPSSSA-N 449.488 4.137 0 1 IIAF O=[S@@](CCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1ccc(Br)cc1 586959672 LJRDYMSMEHAJNV-SANMLTNESA-N 443.269 4.387 0 1 IIAF Brc1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2n1 587000328 LXROLOMYZQPUEK-DAFODLJHSA-N 437.091 4.425 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3nc(Br)ccc3Cl)[nH]c2c1 587005915 ZKGPLTLNFIVKQH-UHFFFAOYSA-N 443.754 4.071 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc2c1 587080055 MSRQNNCBQJNNCW-CQSZACIVSA-N 447.720 4.489 0 1 IIAF CCOC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587171546 RMPZSNUSXKOBKW-UHFFFAOYSA-N 439.468 4.347 0 1 IIAF COC(=O)Nc1ccc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cn1 587245223 QHEYQPZGNGPGKE-UHFFFAOYSA-N 431.168 4.464 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCC(CO)CC2)cc1 587581445 HQZBZFSXSFGRTO-OZXSUGGESA-N 431.488 4.304 0 1 IIAF CCOC(=O)C[C@]1(c2ccccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599272 DOEIEFBDMLKKEA-WIOPSUGQSA-N 434.444 4.211 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CCCC(=O)CNC(=O)OC(C)(C)C)N1 587754538 KLIXHBFUHILVPA-KPZWWZAWSA-N 443.357 4.428 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587765429 CHZDFJBZLSPZGD-ICYKXLDZSA-N 425.342 4.490 0 1 IIAF CCOCCCn1c(-n2nc(-c3cccc(F)c3)cc2OCC)nc2ccccc2c1=O 587873032 UDVQOLYLRIQYQX-UHFFFAOYSA-N 436.487 4.214 0 1 IIAF COc1cccc(C(=O)c2ccc(-c3nc4cc(CN5CCOCC5)ccc4[nH]3)cc2)c1 587930385 HMMUWORFGAMACD-UHFFFAOYSA-N 427.504 4.302 0 1 IIAF C[C@H]1CCCCN1CC(=O)N1N=C(c2cc3ccccc3oc2=O)C[C@H]1c1ccccc1 653729266 VHPZJMCVYDYFKR-MBSDFSHPSA-N 429.520 4.345 0 1 IIAF Cc1ccncc1NC(=O)COc1ccc(C(=O)c2ccccc2Br)cc1 653796415 NKIMVIAFMFDXOL-UHFFFAOYSA-N 425.282 4.401 0 1 IIAF CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H]1C2 963241872 OFEJECGJOSUSBV-POZQCIKHSA-N 428.573 4.269 0 1 IIAF Cc1c(O)ccc2c1[C@]1(CCCC[C@@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)C2 963494141 XLVAFSNWENKBDH-ANWNFGLHSA-N 444.572 4.085 0 1 IIAF C[C@H](O)C(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772587777 VXVROJLTKICIPX-WOGXIUBCSA-N 426.532 4.060 0 1 IIAF O=C(CCNCC1CCCC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857610595 JYSSZXHZXOHWCO-UHFFFAOYSA-N 441.626 4.174 0 1 IIAF COc1ccc([C@H](C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2ccco2)cc1 1857763383 QYYXOIQLYCUTQN-JOCHJYFZSA-N 436.584 4.285 0 1 IIAF CN(C)c1ccc(CC(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccccc3)no2)cc1 61929429 NBDYTWKHQOLIIN-QFIPXVFZSA-N 432.524 4.289 0 3 IIAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 764825 SQNWIJPVWLTPDH-JTHBVZDNSA-N 436.552 4.246 0 1 IIAF COc1cccc(OC)c1OCCNC[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1 26741984 PUAAUDBUJSSOLX-CPJSRVTESA-N 433.504 4.305 0 1 IIAF CCSC(=S)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 40410535 POHBVAZCXWBXPA-UHFFFAOYSA-N 441.621 4.450 0 1 IIAF CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC12CC3CC(CC(C3)C1)C2 45288763 RHACIVBNVYPEIU-JZZHCZAOSA-N 427.677 4.477 0 1 IIAF CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCc1ccccc1N 82082013 GPKJVKYAFWFYBD-LJQANCHMSA-N 442.972 4.117 0 1 IIAF COc1cc2nc(N3CCSCC3)nc(NCc3ccccc3Cl)c2cc1OC 82131279 NXSDNGFHZWKRMQ-UHFFFAOYSA-N 430.961 4.466 0 1 IIAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCc2ccccc21 82218825 WNNJVCGKSDWGQU-AMBIBACLSA-N 446.591 4.375 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OC(F)(F)F)c31)[C@@H]1CC[C@@H](C2)N1 100633143 KGVYAYXGQMFKGZ-LRDDRELGSA-N 436.455 4.259 0 1 IIAF CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692445 LUCQNYBUJLHCPS-AATRIKPKSA-N 445.479 4.351 0 1 IIAF Cc1cc(NS(C)(=O)=O)ccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-] 101454119 IEBYVNREWYKJJR-UHFFFAOYSA-N 441.459 4.160 0 1 IIAF C/C=C/c1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC(C)=O)c2)c(OC)c1 203701716 AEHVJHNZMATJKQ-QYBFUSSGSA-N 446.496 4.180 0 1 IIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Cl)c(F)c(F)c4[nH]3)c2)o1 586922618 BCBQYUVGVLDXTJ-UHFFFAOYSA-N 438.843 4.081 0 1 IIAF Nc1nnc(SC[C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)s1 587376214 PCTZLRMQSQFFCE-UWJYYQICSA-N 443.525 4.265 0 1 IIAF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587518539 KUPMCQHEZCVAKJ-UQBPGWFLSA-N 443.540 4.232 0 1 IIAF COC(=O)C(=O)c1c(-c2cnn(C)c2C)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587627687 IHCULPSXNQJYKX-UHFFFAOYSA-N 433.308 4.270 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccccn2)(c2ccccn2)N1 587772040 NALPQDAVVJMSRC-PEBXRYMYSA-N 440.316 4.429 0 1 IIAF COc1ccc([C@]2(CC3OCCO3)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962708707 KSRLDJMCOZPNJE-HOYKHHGWSA-N 429.557 4.205 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1C=CCC[C@@H]1[C@H]1N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975810 MTILGGNBVPTHKA-QMJNRFBBSA-N 442.890 4.118 0 1 IIAF CSc1ccccc1[C@@]1([C@H]2CC[C@@H](C(=O)O)C2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963035661 SOQNCYBEDRIHFJ-LQIAVNJRSA-N 436.577 4.206 0 1 IIAF COC(=O)C1=NN(c2ccc(Cl)cc2)C=C[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963106900 OCDZVOCWSFKQOS-MBSDFSHPSA-N 425.891 4.258 0 1 IIAF O=C(O)C1=C[C@@]2(NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c2ccccc2O1 963819950 ZHVVEDUFHRWWFS-HHHXNRCGSA-N 438.483 4.497 0 1 IIAF O=C(Nc1cccc(C(F)(F)F)c1N1CCNCC1)c1cccc(-c2ccccn2)c1 1772600003 DJTISGWIBHXTNS-UHFFFAOYSA-N 426.442 4.429 0 1 IIAF NC(=O)c1cc(I)ccc1NC(=O)c1ccc(-c2ccccc2)cc1 1772611716 RCPBKJMHEFCGPK-UHFFFAOYSA-N 442.256 4.309 0 1 IIAF O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cc(Br)ccc1O 1857587574 IIRUNOUHRHPMPC-UHFFFAOYSA-N 438.119 4.371 0 1 IIAF O=C(CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NC1CCCCCC1 1857629646 YMERYPPJQBLKSH-CVQXOBEKSA-N 442.559 4.108 0 1 IIAF CCCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc21 3943554 UFPMVCAGTVEGMT-CGDGTSQQSA-N 427.549 4.057 0 1 IIAF CCCCc1nn2c(C)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13825699 IKPIQIRENDIBSZ-UHFFFAOYSA-N 426.528 4.386 0 1 IIAF O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1ccc2ccccc21 26576344 KHRFUGBLQLKPKV-SANMLTNESA-N 425.576 4.409 0 1 IIAF CC1(C)OC[C@@H](CO[C@H]2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)O1 33825674 VBZYZPGFGASZPJ-ZUOKHONESA-N 435.307 4.277 0 1 IIAF CC(C)C(=O)N(Cc1ccncc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 36184809 YIDQELFNDQVLCQ-UHFFFAOYSA-N 427.370 4.040 0 1 IIAF CC(C)(Cc1ccc(-c2ccccc2)cc1)NC[C@H](O)c1ccc(O)c2c1OCC(=O)N2 45253024 DUCGRYYHGISZDT-QFIPXVFZSA-N 432.520 4.034 0 1 IIAF CN1CCN([C@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c2ccccc2)CC1 71296884 UOKNIZKXADWQLG-DEOSSOPVSA-N 447.966 4.498 0 1 IIAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)N3CCCCC3)co2)cc1 82070628 RRGWHRNXCGURLO-GOSISDBHSA-N 427.545 4.432 0 1 IIAF O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1F)C2=S 82156804 CSMLGOZZPAXDFO-UHFFFAOYSA-N 447.329 4.361 0 1 IIAF CC(=O)Nc1ccccc1-c1cc(C2=NCc3ccnc(OC4CCOCC4)c32)ccn1 96176078 JXWIULTXWNHWFE-UHFFFAOYSA-N 428.492 4.011 0 1 IIAF Cn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccc(F)cc2)c1-c1ccncc1 96915287 IDGFQNGIZILUGV-UHFFFAOYSA-N 425.460 4.401 0 1 IIAF CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3ncccn3)cc2)c2ncn(C(C)C)c2n1 103186938 HGRMYMRCAGWXEQ-GOSISDBHSA-N 432.532 4.384 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3c(Br)ccnc3[nH]2)cc1 586948691 KSIGOJRKZJLETB-UHFFFAOYSA-N 443.326 4.497 0 1 IIAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2ncc(Br)c(Cl)c2[nH]1 587039410 RNTFXKXERCUESG-UHFFFAOYSA-N 431.703 4.239 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3c(Cl)c(Br)cnc3[nH]2)CCC(O)CC1 587234786 WEZPTBGALGILRD-UHFFFAOYSA-N 445.745 4.029 0 1 IIAF COc1cc2c3c(c1)O[C@](c1ccc(C)cc1)(c1cccc(S(C)(=O)=O)c1)[C@@H](C2)C3=O 587448660 KZICVJTXNBQLPF-SQJMNOBHSA-N 434.513 4.098 0 1 IIAF COc1ccc(OC)c(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587580192 RMRLFNZZIBTSEH-DHLKQENFSA-N 449.459 4.159 0 1 IIAF Cc1ccccc1C(=O)N1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583092 QDCUABGMKMUVCS-JOCHJYFZSA-N 429.472 4.337 0 1 IIAF COc1ccc2cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)n(C)c2c1 587772033 UYGRIVNMXRUSLB-YBTHPKLGSA-N 431.305 4.072 0 1 IIAF C[C@@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccc1 653672855 GBEPGNYMAAUMDC-XPGWFJOJSA-N 429.524 4.116 0 1 IIAF CNC(=O)c1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)ccc1F 653859714 YAQQLLHWVKVXCR-UHFFFAOYSA-N 441.572 4.381 0 1 IIAF C[C@]1(c2scc(Br)c2Br)N[C@H](C(=O)O)Cc2cc(F)ccc21 962895967 JYMWHDSEDWVLBU-NHYWBVRUSA-N 449.139 4.275 0 1 IIAF Cc1cc2c(cc1O)[C@](c1ccccc1)(c1ccccc1Br)N[C@H](C(=O)O)C2 963511534 UBKURBCJELLMSW-REWPJTCUSA-N 438.321 4.354 0 1 IIAF C[C@@H](C(=O)NCCOc1ccc2ccc(=O)oc2c1)c1cccc(C(=O)c2ccccc2)c1 1772596913 SWCBFPGZAGDZNP-GOSISDBHSA-N 441.483 4.323 0 1 IIAF Cc1cc(O)c(C)c2c1Oc1c(COC[C@H]3C(=O)CC[C@@H]3C)c(O)cc(C)c1C(=O)O2 2356324700 TTWOOCZWNZORKF-XHDPSFHLSA-N 426.465 4.480 0 1 IIAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 2356433368 IBRKXUSSHOIDKZ-QRTMLIAOSA-N 444.612 4.008 0 1 IIAF CC1(C)C[C@@H](N(Cc2ccccc2)C(=O)COc2ccccc2)c2cc(C(N)=O)ccc2O1 758437 WJEOMXZAGBCKSV-HSZRJFAPSA-N 444.531 4.496 0 1 IIAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NC(C)C)cc1 774307 PYFVBLDRHCHODH-UHFFFAOYSA-N 426.469 4.181 0 1 IIAF Cc1ccc([C@@H]2CN3C(=O)CN(C4CCCC4)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2161401 IQSMSZODEQNKIB-KDYSTLNUSA-N 427.548 4.450 0 1 IIAF biogenic COc1ccc2c(c1)N1CCN(CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2 13643293 FLDRISVQKHOVEE-RUZDIDTESA-N 443.591 4.495 0 1 IIAF Cc1cccc(C)c1N1CCN(CCC2CCN(C[C@@H]3COc4ccccc4O3)CC2)C1=O 13813714 XEVPCWZBRVLBPV-HSZRJFAPSA-N 449.595 4.488 0 1 IIAF CN1CCC(CC(=O)Nc2n[nH]c3nc(-c4cccs4)c(Br)cc23)CC1 29055244 USPSXPTXIMPAGC-UHFFFAOYSA-N 434.363 4.119 0 1 IIAF COc1ccc(NC(=O)Cc2cs/c(=N\c3ccccc3Br)n2C)cc1 29124646 BZNOPDGZNHRAAS-QOCHGBHMSA-N 432.343 4.271 0 1 IIAF O=C(OCc1ccccc1)N1CCCC[C@@H]1CNc1nccc(-n2cnc3ccccc32)n1 33998877 AKPVKDIRANWWPM-HXUWFJFHSA-N 442.523 4.419 0 1 IIAF Cc1cc2c(cc1Cl)SC1=N[C@H](CSCc3ccccc3)CN1S2(=O)=O 35010351 UTXSDAODTQGINP-AWEZNQCLSA-N 425.000 4.416 0 1 IIAF COC(=O)[C@](C)([C@@H]1CCc2c([nH]c3ccc(Cl)cc23)C1)S(=O)(=O)c1ccc(F)cc1 36426383 BUJFSGHBPYJFOP-DMZKTXOQSA-N 449.931 4.471 0 1 IIAF Cc1cccc2nc(-c3cccc(-c4ccc(CN5CCN(CCO)CC5)cc4)c3)[nH]c12 45303210 GLSBIFBWLLAFIT-UHFFFAOYSA-N 426.564 4.315 0 1 IIAF Cc1c(Cl)cccc1N1CCN(CCNC(=O)c2cc(C(C)(C)C)n(C)c2C)CC1 58569556 IHYPNNNWGXNBMX-UHFFFAOYSA-N 431.024 4.145 0 1 IIAF O=C(CN1CCC[C@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCCCC1 73222877 SYDJFDHCVPRQIP-NRFANRHFSA-N 434.559 4.416 0 1 IIAF C[C@@H]1CN[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@@H]5C[C@]4(C)[C@@H]3O[C@]23O[C@H]13 85884710 ZRSCOJMWDFFGSB-BXWQNGKXSA-N 429.645 4.354 0 1 IIAF biogenic C/C=C/c1ccc([C@H]2[C@H]3CN(C(=O)Nc4cc(F)ccc4F)CCCCN3[C@H]2CO)cc1 95874926 GVSUSHGZEHYIHW-SMBBKUGLSA-N 441.522 4.455 0 1 IIAF C/C=C/c1ccc([C@@H]2[C@H]3CN(C(=O)Nc4cc(F)ccc4F)CCCCN3[C@H]2CO)cc1 95874928 GVSUSHGZEHYIHW-PUYAWMFVSA-N 441.522 4.455 0 1 IIAF O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccc(F)cc1 101662039 UQCRWUKAPCLLPC-UHFFFAOYSA-N 448.475 4.092 0 1 IIAF COc1ccc(-c2nc(COc3ccc(F)c(C(N)=O)c3F)oc2-c2cncs2)cc1 103233819 WJRLFSIGQYIVCL-UHFFFAOYSA-N 443.431 4.430 0 1 IIAF Cc1ccc(-c2cc(C(=O)N[C@H](C)c3cnccn3)cc(N3C(=O)OCC3(C)C)c2)nc1 113542669 VMBJAODLXQLQDW-MRXNPFEDSA-N 431.496 4.073 0 1 IIAF O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2OCc2ccc(F)cc2)c1 146806645 YMWREFXLGWZZOR-UHFFFAOYSA-N 437.402 4.402 0 1 IIAF CS(=O)(=O)c1cccc(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)c1 212168711 CRPOEFMRNMGDEK-UHFFFAOYSA-N 427.501 4.115 0 1 IIAF CC(C)(COc1cnc(-c2ccc(-c3ncc(C4(C(F)(F)F)CC4)[nH]3)nc2)cn1)C(=O)O 218560371 KLNJPZLDBCMBLM-UHFFFAOYSA-N 447.417 4.012 0 1 IIAF CN1C(=O)C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)[C@@H]1CCc1ccccc1 222699959 MAUGSSVAAPHQJV-IBGZPJMESA-N 447.362 4.328 0 1 IIAF CC/C=C/C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)/C=C/CC 238767687 OAJYUODHGWMGDC-XTXXBJJXSA-N 426.465 4.393 0 1 IIAF N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(F)CCOCC4)n3)c(Cl)cn2)CC1 261163454 RHYTUGYKLVRVAV-WKILWMFISA-N 433.959 4.409 0 1 IIAF CCOc1cc(/C=C/c2nc3ccc(C(=O)OC)nc3[nH]2)cc(Br)c1OC 586976893 CKNKQWWMYACLIX-VMPITWQZSA-N 432.274 4.085 0 1 IIAF Cc1cc(-c2nc3nc(N)nc(Cl)c3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587058081 CMVSTLHPFSTVMG-UHFFFAOYSA-N 439.310 4.319 0 1 IIAF C[C@H](NC(=O)CC(F)(F)F)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587092841 AVDONIAYZHRXTJ-YFKPBYRVSA-N 434.134 4.354 0 1 IIAF O=C(NCc1nc2cccc(I)c2[nH]1)c1cccc(C(F)(F)F)c1 587110759 BGTVGOPFGROPCI-UHFFFAOYSA-N 445.182 4.116 0 1 IIAF N[C@@H](Cc1nc2ccc(Br)c(O)c2[nH]1)c1ccc(Br)cc1F 587142465 BCZFYJGNDBSFME-NSHDSACASA-N 429.087 4.175 0 1 IIAF C[C@@]1(c2ccc(N3CCOCC3)c(N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344325 NKGGPTGYRFOUJV-AHWVRZQESA-N 448.494 4.224 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CC(=O)NCc3ccco3)c3ccccc13)O2 587389090 FCJUOCJERFLXOD-HSZRJFAPSA-N 429.476 4.148 0 1 IIAF CCOc1ccc2nc(NC(=O)C[C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)sc2c1 587415943 ZJTZRVZIIHCAKO-QFIPXVFZSA-N 425.510 4.338 0 1 IIAF Cc1c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)nnn1-c1ccc(F)cc1 587574425 ZTVIZZQFEDCMSX-GBXCKJPGSA-N 431.423 4.297 0 1 IIAF O=C(N[C@@H]1CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1)OCc1ccccc1 587577466 KONOHGUBBBOAKC-TYBLODHISA-N 431.444 4.181 0 1 IIAF CCOC(=O)[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586026 ARNYMZDPCWRBEQ-PXDATVDWSA-N 429.428 4.294 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(F)cccc2N2CCOCC2)N1 587718273 IGAVDWGBHNLZPZ-LRTDBIEQSA-N 437.328 4.362 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C[C@@H]3C[C@H](C2)N3C(=O)OC(C)(C)C)N1 587766873 HPJICOWKOWLQOZ-HSHBSQODSA-N 425.342 4.490 0 1 IIAF COC(=O)[C@]1(/C=C/c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587806785 JJSWBAVDIAPEGJ-IPMSSSIYSA-N 434.305 4.213 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](C)N2 587870861 JZVUYYFWDARSIG-MEDUHNTESA-N 437.397 4.280 0 1 IIAF Cc1c(F)ccc2c1[C@@H](c1c(Cl)ccc3ncc(I)n13)NCC2 962092322 MWGHXBJMGDZSPD-INIZCTEOSA-N 441.675 4.275 0 1 IIAF C[C@]1(c2c(F)cccc2Br)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962677389 ZSGBSQBMKCXOHZ-FGZHOGPDSA-N 443.316 4.499 0 1 IIAF CC[C@H]1C=C(C(=O)O)[C@H]2CC[C@]3(N[C@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)[C@H]2C1 962723547 ZGUHTDYXGNPMSX-VIMLWBBWSA-N 441.421 4.106 0 1 IIAF Cc1cccc([C@]2(c3ccccc3C(F)(F)F)N[C@H](C(=O)O)Cc3cccc(F)c32)n1 962919690 KPIGSXCJNZWULN-AVRDEDQJSA-N 430.401 4.439 0 1 IIAF COc1cc2oc(=O)ccc2cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 1772579811 MDGZBMCRPBYUDX-UHFFFAOYSA-N 444.395 4.359 0 1 IIAF CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)c4c(nc3c2)C[C@@H](C)CC4)CC1 1857586720 PEDDWLGQRXNJMB-HNNXBMFYSA-N 429.948 4.317 0 1 IIAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCCN(C)C(C)=O)cc21 1857602536 DJZDGKIUUSJCAV-UHFFFAOYSA-N 443.547 4.198 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)C(C)=CC 2356456110 RVGGCRQPGKFZDS-SFTDATJTSA-N 426.465 4.393 0 1 IIAF CCCCN1C(=O)[C@@H](CC(=O)NCc2cccs2)CC(C(=O)N2CCCCCC2)=C1C 95569314 KQRGMEMTETVHCW-LJQANCHMSA-N 445.629 4.080 0 3 IIAF CCc1ccc2nc(N3CCC(C(=O)NCCCN4CCCC[C@H]4C)CC3)sc2c1 4757394 KNFVGKVSSMBFBN-GOSISDBHSA-N 428.646 4.456 0 1 IIAF O=C(OC[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12)c1ccccc1 13102322 NUFDHWUEKBIADG-YDLBFBONSA-N 444.524 4.089 0 1 IIAF Cc1c(CCN2CCN(c3ccc(Br)cn3)CC2)c2cccc3c2n1CCC3 13740400 NOLOVJDDHPIMTG-UHFFFAOYSA-N 439.401 4.418 0 1 IIAF CCN(C)C/C=C\c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964907 NFNFHMCFIUZLNJ-FLIBITNWSA-N 428.554 4.029 0 1 IIAF CC1(C)OC[C@H](CO[C@H]2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)O1 33825672 VBZYZPGFGASZPJ-RNODOKPDSA-N 435.307 4.277 0 1 IIAF O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)N1CCC[C@H](CO)C1 43020456 ZAXPNQCHLXWUKI-IBGZPJMESA-N 430.976 4.433 0 1 IIAF CS(=O)(=O)Nc1ccc(CCC(=O)NC/C=C/c2ccc(Cl)c(Cl)c2)cc1 45393932 DYDYWAUIPSJJSN-NSCUHMNNSA-N 427.353 4.127 0 1 IIAF CCCCC[C@](C)(O)C/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1 59784532 WSOCKOXJPAJUMP-RMZRTYDESA-N 428.576 4.032 0 1 IIAF COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1C 72176663 IIZLZDGFYHHZIT-UHFFFAOYSA-N 445.523 4.133 0 1 IIAF Cc1ccc(CNc2ncnc3c2nc(-c2ccc(C)o2)n3CCCN2CCCC2=O)cc1 82179271 CFIWPFORTMALCZ-UHFFFAOYSA-N 444.539 4.328 0 1 IIAF O=C(c1ccco1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccccc4)nn23)CC1 95569367 RVGHTHJVPDKWFA-UHFFFAOYSA-N 439.475 4.212 0 1 IIAF OC[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(Cc3ccccn3)CCCCN12 95874289 AJQBEYUJIHHKLX-OYUWMTPXSA-N 431.555 4.312 0 1 IIAF c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5[nH]4)nc3)[nH]c2cc1C1=NCCN1 103251402 ONLHWUWHGUUOKX-UHFFFAOYSA-N 445.530 4.078 0 1 IIAF CCOc1cc([C@H]2C3=C(O)CCCC3=NC(C)=C2C(=O)OC[C@@H]2CCCO2)ccc1O 103995586 APFSFWQFTYMYAQ-KSFYIVLOSA-N 427.497 4.321 0 1 IIAF CCCN(CC1CC1)c1ccc(S(=O)(=O)NCC2CCOCC2)c(C(F)(F)F)c1 144685133 KGLLFFYVUDKJPE-UHFFFAOYSA-N 434.524 4.037 0 1 IIAF COc1ccccc1[C@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2cc[nH]c2)cc1 169696950 MESOWKYWFARCJO-QHCPKHFHSA-N 442.519 4.433 0 1 IIAF CC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc21 169706778 IWXGANKLKSELIX-INIZCTEOSA-N 430.560 4.277 0 1 IIAF CSc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1 200361224 WOQNVEBUHZAZDX-KRWDZBQOSA-N 444.500 4.219 0 1 IIAF CC(=O)N1CCc2c(c(-c3cc(C(F)(F)F)ccn3)nn2Cc2ccc(F)cc2F)C1 204896695 IHQJWODJNXYUPX-UHFFFAOYSA-N 436.384 4.195 0 1 IIAF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2ccccc2Cl)CC1 220998360 OIIMDTKKDGSFSD-UHFFFAOYSA-N 448.958 4.284 0 1 IIAF C[C@H]1c2nnn(-c3cc(F)ccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl 225997071 ZBNSIPDAEHDWPC-JTQLQIEISA-N 439.800 4.233 0 1 IIAF COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 254088553 NBXXGHGXGUQPJP-SDJAXVEPSA-N 431.576 4.382 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 299879524 KUXCCDOHQPGTGK-JAXLGGSGSA-N 440.952 4.213 0 1 IIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(C(=O)O)c(F)cc4[nH]3)CC2)cc1 586955279 OMNHEHXKDQLIKL-UHFFFAOYSA-N 445.516 4.092 0 1 IIAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(C(C)(C)Cl)[nH]c4c3)cc2)CC1 587007613 GYVFVTAXJYWKPV-UHFFFAOYSA-N 439.991 4.079 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)ncc2[nH]1 587112924 LQMLJEHQDQOSDX-MRXNPFEDSA-N 427.224 4.139 0 1 IIAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3c[nH]c4ccc(F)cc34)nc2c1 587175043 OVBYHRCJAQIXOI-HNNXBMFYSA-N 445.292 4.365 0 1 IIAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587202560 JOHGDUJPXAHYHN-AWEZNQCLSA-N 425.338 4.163 0 1 IIAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587231498 PBHKMSPZPVVGNI-NEPJUHHUSA-N 448.283 4.381 0 1 IIAF CCOC(=O)c1c(-c2cc(F)cc(Br)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587648943 DGGLJOLLEPCYSH-UHFFFAOYSA-N 440.290 4.317 0 1 IIAF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1O[C@H](C)C(=O)O 587791208 JFPQNSFHHKECEM-BFKGZMGPSA-N 438.293 4.072 0 1 IIAF COC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802892 ODJWLICXGJEFAK-WIUDPPPLSA-N 447.304 4.029 0 1 IIAF COC(=O)c1cc(OC)cc(OC)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587811412 ZZONBXSMCHSPCR-DGIBIBHMSA-N 438.293 4.016 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)COc1ccc(C(=O)OC)cc1 587864750 OLMGDSNAXSGZRE-UHFFFAOYSA-N 448.397 4.473 0 1 IIAF C[C@@H]1CN(Cc2ccccc2)CC[C@@]12c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962639891 MOYOITAQNRKVOR-VHEIIQRDSA-N 429.564 4.071 0 1 IIAF Cc1cccc(OC2=COc3cc(O)ccc3[C@]23NC[C@@H]2CC(=O)N(C)c4cccc3c42)c1 963031666 OKCATJAETWBYTQ-CBZJRKILSA-N 440.499 4.310 0 1 IIAF O=C(NC[C@@H](O)C(F)(F)F)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772616524 OVHAKRKWBWZJAC-MRXNPFEDSA-N 445.319 4.094 0 1 IIAF CC[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3ccc(CN4C[C@H](C)O[C@H](C)C4)cc3)nc21 1772655688 WOQSTQCWYRTBOW-OKZBNKHCSA-N 437.588 4.252 0 1 IIAF CO[C@H]1CC=C[C@@H](O)CC(=O)O[C@@H](/C=C(/C)CNC(C)=O)CC=CC=CC[C@H](C)C=C1C 1857647753 WPTPYOHVKUHWIB-SQDNHWJMSA-N 445.600 4.182 0 1 IIAF C[C@H](CO)CC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2[C@@H]1C 2356331870 SVWCNSPVVPYDOJ-IDOPVWAUSA-N 434.661 4.399 0 1 IIAF CC1(C)C[C@H](N(Cc2ccccc2)C(=O)COc2ccccc2)c2cc(C(N)=O)ccc2O1 758438 WJEOMXZAGBCKSV-QHCPKHFHSA-N 444.531 4.496 0 1 IIAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 768972 RXYBLQSJDMJSCA-MJGOQNOKSA-N 439.314 4.359 0 1 IIAF N=C(NCCCc1cnc[nH]1)NCC[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccn1 1551193 GHJQICOITUKHSP-KRWDZBQOSA-N 431.371 4.380 0 1 IIAF CN1C(=O)COc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 13779692 WPAUYUKWTZISQN-UHFFFAOYSA-N 447.501 4.206 0 1 IIAF COc1ccc(Br)cc1[C@@H]1C(=O)Nc2cc(C(F)(F)F)ccc2[S@@]1=O 40833645 OFEXVTGABWGWEY-DLUDVSRJSA-N 434.233 4.278 0 1 IIAF CC1(C)CCc2cc(CN3CCC4(CC3)CCN(C(=O)c3ccncn3)CC4)ccc2O1 45257130 NEHPVKVKVDQPOY-UHFFFAOYSA-N 434.584 4.099 0 1 IIAF Cc1ccc(NC(=O)NCCCCNC(=O)N(O)c2ccc(Br)cc2)cc1 68586707 UXXPMIPDVITSMT-UHFFFAOYSA-N 435.322 4.265 0 1 IIAF biogenic CCOC(=O)[C@@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 82155512 QUKUVQDICLTNQE-SECBINFHSA-N 441.962 4.430 0 1 IIAF O=c1c(NCc2ccccc2)c2n(c(=O)n1CC1CCCCC1)[C@H](c1ccccc1)CN2 82208734 KMIAPWMNHHMTSU-QFIPXVFZSA-N 430.552 4.217 0 1 IIAF C[C@H]1CNc2c(NCCC(C)(C)C)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212242 GDYGJGDUWZBLDV-LBPRGKRZSA-N 425.360 4.200 0 1 IIAF [C-]#[N+]c1cn(S(=O)(=O)c2cc(OC)c3c(c2)c2c(n3C)C[C@H]3CC[C@@H]2N3)c2ccccc12 96175322 YFZAJWSQJHSIOZ-KDOFPFPSSA-N 446.532 4.279 0 1 IIAF COc1ccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3cccc(OC)c3)cc2)cc1 100101284 IZFWYBJNWWGJEB-LNWKWYTESA-N 429.520 4.343 0 1 IIAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cccn1C 114100265 NUPZISSTNBMHCZ-SFHVURJKSA-N 448.007 4.250 0 1 IIAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C#CCCCC(=O)NO 148702701 NOVPILRTZYREQY-UHFFFAOYSA-N 428.851 4.202 0 1 IIAF CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3F)c(=O)[nH]c12 197592085 APBXTKPCKQBWBT-UHFFFAOYSA-N 426.488 4.217 0 1 IIAF CCOc1cc(=O)n(C)cc1-c1cc(S(=O)(=O)CC)ccc1Oc1ccc(F)cc1F 218786314 ZZQHDQRDBRTDAH-UHFFFAOYSA-N 449.475 4.315 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2c(Br)ccnc2[nH]1 586935700 GCWRBRCCGGMRJR-ZDUSSCGKSA-N 443.754 4.049 0 1 IIAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc4c(c3[nH]2)CCCC4)c1 586951757 YJRNGLWLZHSYDH-UHFFFAOYSA-N 446.370 4.312 0 1 IIAF CCOc1cc(/C=C\c2nc3ccc(C(=O)OC)nc3[nH]2)cc(Br)c1OC 586976895 CKNKQWWMYACLIX-YVMONPNESA-N 432.274 4.085 0 1 IIAF O=C1CC=C(c2nc3cc(Cl)cc(Br)c3[nH]2)NN1Cc1ccc(F)cc1 587164021 QHHFQKIIFBPXAW-UHFFFAOYSA-N 435.684 4.396 0 1 IIAF C[C@]1(Cn2cnc3ccccc3c2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334475 FCTLLYDAMGMICM-RCZVLFRGSA-N 430.435 4.059 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc3c(cc1Br)NC(=O)CO3)CC2=O 587457359 HHYQTIWPRLGTDR-OAQYLSRUSA-N 446.297 4.319 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCCc1c2cnn1-c1ccccn1 587582801 RDANEHLRNZFXOP-RCZVLFRGSA-N 425.444 4.166 0 1 IIAF CCOc1ccccc1OCc1nc2c(I)cnc(Cl)c2[nH]1 587780615 VXDRRQUCUOYUOO-UHFFFAOYSA-N 429.645 4.194 0 1 IIAF Cn1ncc(Cl)c1-c1cc(C(=O)NC2(c3ccc(F)cc3)CCNCC2)oc1Cl 653912881 MEMRHVNWMQWCLF-UHFFFAOYSA-N 437.302 4.135 0 1 IIAF CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](N=c2ncc3ccccc3[nH]2)CC1 1857634795 FNRJTMUROZAOIB-HCGLCNNCSA-N 440.551 4.228 0 1 IIAF CCNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccn1 1857755566 DLLDYOMDZPUMBB-UHFFFAOYSA-N 440.519 4.150 0 1 IIAF COc1ccc2nccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 1857758518 QGRKOODEHZVMHK-UAPYVXQJSA-N 446.551 4.251 0 1 IIAF COc1c(O)ccc(C[C@@H]2CO[C@H](OC)[C@@H]2c2cc(O)cc(O)c2)c1-c1ccc(O)cc1 2356602784 LRESGZPTRBBGFF-HGMMTPDKSA-N 438.476 4.130 0 1 IIAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N(C)C 4081769 XKSXMLKLKDDHKF-FUHWJXTLSA-N 437.721 4.291 0 1 IIAF COc1ccccc1N1CCN(CCCCNC(=O)Cc2ccc3ccccc3c2)CC1 13526224 RGVVYJTVAURUOT-UHFFFAOYSA-N 431.580 4.110 0 1 IIAF C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 13765980 UUCPSPVEDZDFNM-HXUWFJFHSA-N 428.584 4.496 0 1 IIAF N=C(NCCCc1c[nH]cn1)NCC[C@@H](c1ccccn1)c1ccc(Cl)cc1Cl 13816145 XRPIJWCQNWUHIE-GOSISDBHSA-N 431.371 4.380 0 1 IIAF CCCCc1ncc(CN[C@@H](C(=O)O)[C@@H](C)c2ccccc2)n1Cc1ccc(C(=O)O)cc1 26473998 SLWXEESQCGWLNC-MHECFPHRSA-N 449.551 4.319 0 1 IIAF Cc1cc(CC(=O)N(C)Cc2ccccc2-c2ccc(CN3C[C@H](C)N[C@H](C)C3)cc2)on1 40394314 XDZZEIOBAUKKMP-OYRHEFFESA-N 446.595 4.033 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@@H](n1cnc3c(Cl)ncnc31)O2 72127792 BHAHAJYDAUHFPV-NIITUJDWSA-N 443.979 4.269 0 1 IIAF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NCC(F)(F)F)n2)cc1OC 82195488 BYYHNDNQJGOJIW-LBPRGKRZSA-N 449.520 4.039 0 1 IIAF N[C@H]1CCN(C(=O)CN(C(=O)/C=C/c2ccccc2)c2ccc(Oc3ccccc3)cc2)C1 114000496 OSOYNMLVDAQMAZ-GSTVHYHFSA-N 441.531 4.085 0 1 IIAF C=Cc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3csc4c(N)ncnc34)c12 206544931 CPKDEYCKULWHRF-UHFFFAOYSA-N 441.520 4.270 0 1 IIAF C[C@H](CCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 299848818 XTAHWZGDBTVOMU-MKANRDDNSA-N 442.662 4.281 0 1 IIAF Fc1cc2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc2cc1-n1cccn1 587018731 MULCIRHGUXMQPJ-UHFFFAOYSA-N 433.468 4.373 0 1 IIAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc(Cl)ncc2[nH]1 587108102 PINPYEXDHGLDKU-CYBMUJFWSA-N 430.839 4.156 0 1 IIAF C[C@@]1(Cn2cc(Br)cn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587324755 UFYBRKUPWQXSIT-ICSRJNTNSA-N 431.261 4.308 0 1 IIAF COc1ncc(Br)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587548390 UDUNKKIWMQRRMN-VQIMIIECSA-N 428.238 4.261 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587707581 WANXSPZRBHWJTI-BTDLBPIBSA-N 448.258 4.369 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587740126 CWRYBMIZBAPSDP-WSVYEEACSA-N 449.320 4.255 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(CC(=O)O)c3ccccc23)N1 587755635 IFWMCKISJOYLNN-QKVFXAPYSA-N 431.305 4.425 0 1 IIAF COc1ccc(CNC(=O)C[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587757942 VOADAKAEFQOJOH-ZSEKCTLFSA-N 435.337 4.053 0 1 IIAF CCOC(=O)CCC[C@]1(c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587769931 HCKUSIJMFSQOLV-QKKBWIMNSA-N 435.337 4.494 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587798583 PACPRGAKZURVKG-LRTDBIEQSA-N 434.305 4.154 0 1 IIAF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587926942 MGJUVIIUIGKKKP-ZDUSSCGKSA-N 428.432 4.416 0 1 IIAF Cc1cccc2c1[C@](c1nccn1C)(C1CC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963840818 BWCBOUTUSQPMCI-KOSHJBKYSA-N 425.529 4.019 0 1 IIAF Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c(F)c1 1772599694 ZLTSGLGNSWMMSR-QBEBGNSCSA-N 446.526 4.169 0 1 IIAF COc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1 1857599642 BCNZOSXHDUHEIH-XPNIBREUSA-N 445.563 4.256 0 1 IIAF Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1 1857638701 REBMHIWSAFBPLI-UHFFFAOYSA-N 426.520 4.136 0 1 IIAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4c(F)cccc43)cc2)cn1 1857642701 XZVBKZXGVZIQPQ-UPVQGACJSA-N 446.526 4.263 0 1 IIAF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@@H]2CCc3ccccc32)[nH]1)C1CC1 1857771267 SNCVLWHFGQJUFT-CXAGYDPISA-N 440.473 4.106 0 1 IIAF C[C@H]1CN[C@H]2C[C@@H]3[C@@H](C[C@@]4(C)[C@@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@]2(O)C1 2356534556 MRVDRIWLSFSBPX-DAYJZRGCSA-N 430.677 4.448 0 1 IIAF COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)c1sc(C)nc1-c1ccccc1 2356588147 JXTXUXFIACSZED-NHCUHLMSSA-N 427.614 4.472 0 1 IIAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc21)c1ccc(C(F)(F)F)cc1 2356668537 TYLNWEHQWYXACE-URVUXULASA-N 443.513 4.208 0 1 IIAF C[C@@H]1[C@H]2[C@H](O)C[C@@H](C)CN2[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](NC=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12 2356711899 FFBKXNVIQQUUJG-DLINMFOTSA-N 442.688 4.459 0 1 IIAF CC[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 2356815557 CTBCFFFTMJGAQZ-BHIFYINESA-N 436.552 4.267 0 1 IIAF COC(=O)c1c(CSc2ccc(C)c(C)c2)noc1C(=O)NCc1ccc(OC)cc1 8666561 HSSGHPZMTQFWLI-UHFFFAOYSA-N 440.521 4.309 0 3 IIAF CCCCCNC(=O)c1coc([C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 11680646 BBPRUNPUJIUXSE-DEXHYYOUSA-N 440.540 4.116 0 1 IIAF Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NCCO)c1C 13782441 ZEQJICZEBFNYMX-UHFFFAOYSA-N 443.569 4.362 0 1 IIAF CC(C)(Cc1ccc(-c2ccccc2)cc1)NC[C@@H](O)c1cc(O)cc2c1OCC(=O)N2 45367666 WXZVWAJZFAHQGG-HSZRJFAPSA-N 432.520 4.034 0 1 IIAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCc1ccccc1N 82082166 CIICLMNMNRGYMO-QHCPKHFHSA-N 442.519 4.148 0 1 IIAF Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(OC(F)(F)F)cc3)co2)n1 95575634 DWTZTHUDSGESGU-UHFFFAOYSA-N 438.383 4.148 0 1 IIAF CCN(CC)CCOc1ccc([C@@H]2[C@H]3CCc4cc(OC)ccc4C3=NN2C(C)=O)cc1 96932219 YWQRMQADBLJRKZ-AZGAKELHSA-N 435.568 4.286 0 1 IIAF Cc1ccc(Cl)cc1N(CC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2)S(=O)(=O)c1ccccc1 100623059 CLZWULPKOWQEBM-HLIPFELVSA-N 432.973 4.149 0 1 IIAF COc1cc(OC)cc(N2CCN(C(=O)c3sc(C)nc3-c3ccccc3F)CC2)c1 103291271 CPGVZXWXTLODSD-UHFFFAOYSA-N 441.528 4.237 0 1 IIAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cccc(F)c1 147985862 PPYIFDYCZNADPT-WIOPSUGQSA-N 434.559 4.370 0 1 IIAF CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1[C@@H]1[C@H]2CN(C3COC3)C[C@H]21 148083377 MZUKCHWHYOQJRJ-IGOJGBNBSA-N 431.462 4.070 0 1 IIAF CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccs1 299878779 JSSBTHDDNWSSGB-IHGMOBPCSA-N 449.594 4.498 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(F)c(F)c2[nH]1 586956310 FFMXJJZXTKEHSN-UHFFFAOYSA-N 441.459 4.268 0 1 IIAF N=C(N)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587178882 NOBVHZKDGKYQJR-UHFFFAOYSA-N 430.171 4.137 0 1 IIAF CCN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587592023 GZSDQQJTOAEUGV-OZXSUGGESA-N 430.504 4.237 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)c1ccc(Cl)cc12 587615088 VZYIEAAXTCIMJJ-KNQAVFIVSA-N 442.876 4.080 0 1 IIAF Cc1ccccc1[C@]1(CN2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587769876 BPEGAJAKOBNLMG-ZHRRBRCNSA-N 433.365 4.007 0 1 IIAF CCCC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21 653716268 KYZUYCKAGDBCBX-NRFANRHFSA-N 439.508 4.340 0 1 IIAF CC(C)(O)c1ccc(OC2CN(c3nnc(Cc4ccccc4)c4ccccc34)C2)nc1 653816979 KVXQUTVFNFARBD-UHFFFAOYSA-N 426.520 4.111 0 1 IIAF COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccccc3)oc2C)ccc1F 653825421 SMWMXAAVHPEELJ-UHFFFAOYSA-N 428.416 4.021 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cccnc2Br)N1 963191050 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RBUCXKUZGLHBPG-UHFFFAOYSA-N 445.527 4.211 0 1 IIAF CCn1c(=O)ccc2cc(OCCCN(CCc3cccnc3)Cc3ccncc3)ccc21 115631917 QXNVBCWREUTXQS-UHFFFAOYSA-N 442.563 4.325 0 1 IIAF Cc1cc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc2n1 118731880 DSCYKMLLTNUFDH-RTBURBONSA-N 427.508 4.196 0 1 IIAF Cc1ccc(NC(=O)N2CC[C@@H](O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144685025 BUSXOZOSXGTNSE-OAQYLSRUSA-N 430.508 4.157 0 1 IIAF O=C(Oc1cc(OC(=O)c2cc(O)cc(O)c2)c2ccccc2c1)c1cc(O)cc(O)c1 146267367 YVXDIWYYIIOFTM-UHFFFAOYSA-N 432.384 4.101 0 1 IIAF Nc1ncc(-c2cc(C3CCN(C4COC4)CC3)n([C@H]3CCC(F)(F)C3)n2)cc1Cl 146475110 ADEIRETUHWLJGQ-HNNXBMFYSA-N 437.922 4.119 0 1 IIAF Cc1cc(C)c2[nH]ccc2c1-c1nc(C(N)=O)c(-c2ccc(N3CCNC(C)(C)C3)cc2)o1 205428422 KRRYGFBABIBCHR-UHFFFAOYSA-N 443.551 4.394 0 1 IIAF COC(=O)C[C@H](c1ccccc1)c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12 238739087 JGCIBSWOOXDYME-QGZVFWFLSA-N 432.428 4.272 0 1 IIAF O=S(=O)(c1ccc2ccccc2c1)n1ccc2ccc(N3CCN4C=CC[C@H]4C3)cc21 261098728 FVZYGWDHUPVZJM-QHCPKHFHSA-N 429.545 4.440 0 1 IIAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 299881827 OSEINERHBUGWFS-VEGVDLDJSA-N 441.524 4.028 0 1 IIAF CCOC(=O)CCc1c(CC(=O)OCC)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587098987 WMJPAPVUHZNBKH-UHFFFAOYSA-N 431.488 4.356 0 1 IIAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cccc(I)c4[nH]3)cc2N1 587124137 LWAHWJFRVBNWOB-CPCISQLKSA-N 447.202 4.339 0 1 IIAF Brc1cnc2[nH]c(/C=C\c3cccc(I)c3)nc2c1 587185199 ZEESJARRLUMGNT-PLNGDYQASA-N 426.055 4.495 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1[nH]c4ccccc4c1I)[C@@H](C2)C3=O 587426381 CVUUAWTWXJREBW-HXPMCKFVSA-N 431.229 4.270 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1c(N)sc4c1CCCC4)(c1c(C)nn(C)c1C)[C@@H](C2)C3=O 587454361 WKLNVELLNVOYNJ-SSOJOUAXSA-N 449.576 4.259 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 587721371 PPMHEIDGWLVUIR-RBHXEPJQSA-N 445.210 4.217 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@@H](c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)C1 587924116 GKKQTJCEWFMJIU-OAHLLOKOSA-N 437.587 4.296 0 1 IIAF 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O=C(OCCCc1ccc(Cl)cc1)[C@H]1CCCCN1S(=O)(=O)Cc1ccccc1 13441789 AZDRINAYWJYLCW-OAQYLSRUSA-N 435.973 4.200 0 1 IIAF C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H](N(C)C)C3)cc2)cc1 28761253 AZDCRZSQRSOKCG-BWKNWUBXSA-N 435.612 4.383 0 1 IIAF O=C1N(c2ccccc2)c2nc(-c3ccccc3)nc(N3CCOCC3)c2[C@H]2CCCN12 45289250 IMBPFNNSEXJMMU-HXUWFJFHSA-N 427.508 4.389 0 1 IIAF Cc1cc(C(=O)NC2CCN([C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)[nH]n1 72186255 INOCKTCICJAZRE-OAQYLSRUSA-N 443.473 4.116 0 1 IIAF NC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084626 FEHWUOXITLIPKT-NRFANRHFSA-N 431.517 4.012 0 1 IIAF O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1cccc3ccccc13)[C@@H]1CCCC[C@H]1N2 82205662 LFYJPWQMJLOPJK-FGZHOGPDSA-N 442.519 4.326 0 1 IIAF OC[C@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(Cc3cccnc3)CCCCN12 95874892 FNQVOPRGVFUXJB-GMQQYTKMSA-N 431.555 4.312 0 1 IIAF O=C(c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)N1CCC[C@@H]1c1ccccc1 103303050 VLZTZFFNDKJWSH-GOSISDBHSA-N 435.434 4.370 0 1 IIAF Cc1ncc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)nc1NCC1CCOCC1 261088685 DBASVPRWFZOBPP-QAQDUYKDSA-N 430.984 4.021 0 1 IIAF N[C@H]1CC[C@H](Nc2nccn3c(-c4ccnc(NCc5cccc(Cl)c5)n4)cnc23)CC1 261153306 PIQVUWXJBAUNNP-IYARVYRRSA-N 448.962 4.134 0 1 IIAF COc1ccc2c(C)c(CCc3nc4ccc(OCCN(C)C)cc4[nH]3)c(=O)oc2c1C 586917567 DDLRFURUAWWZRO-UHFFFAOYSA-N 435.524 4.020 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccnc(Cl)c3[nH]2)C[C@H](C)O1 586968851 RESJMMAPHRKZKA-STQMWFEESA-N 440.960 4.460 0 1 IIAF Fc1cccc(Cn2nnc(-c3nc4c(Cl)c(Br)cnc4[nH]3)c2Cl)c1 587161688 PIOQCCRLVKXRBX-UHFFFAOYSA-N 442.079 4.473 0 1 IIAF CC(C)c1ccc([C@H]2[C@H](c3cc4c5c(cccc5n3)CC4)C(=O)C(=O)N2CCC(=O)O)cc1 587212178 LTNROAWJGNIKPN-DQEYMECFSA-N 442.515 4.168 0 1 IIAF CCn1cc([C@]2(/C=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1 587342562 OFFGAUDCVNWYMF-HPRXZKPJSA-N 435.499 4.386 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1ccc(Cl)cc1)CC2=O 587462091 NGBGEZPNRVUJJN-HSZRJFAPSA-N 430.884 4.381 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3ccc(C)c(N)c3)c(=O)c3ccccc23)cc1OCC 587671646 OWBLMVZYHBNOGF-UHFFFAOYSA-N 443.503 4.440 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(C(=O)O)Oc3ccc(Cl)cc32)N1 587693859 FMRDWKYEELFRHH-HOGDKLEQSA-N 438.680 4.380 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(C)c1c(C(F)(F)F)cccc12 587716480 VOVOZTUMIAOWIB-LZVRBXCZSA-N 443.238 4.361 0 1 IIAF COC(=O)[C@]1(CC(=O)c2cccc(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587803397 AGCZJNPCYHLENO-LRTDBIEQSA-N 434.305 4.072 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](Cc2csc(N)n2)(c2ccccc2)N1 587856979 YZCWZDHEEDPCAS-YUNKPMOVSA-N 432.362 4.647 0 1 IIAF Cc1ccccc1[C@]1(/C=C2\NC(=O)CS2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587859442 WTVARVTVSGOISK-LXLDMGQNSA-N 447.373 4.379 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CN(C)C(=O)OC(C)(C)C 587864890 SFNKRMUIIJQOCJ-UHFFFAOYSA-N 427.423 4.475 0 1 IIAF CC(C)(C)NC(=O)[C@H]1c2cc(Cl)ccc2C(=O)N1C(c1cccnc1)c1cccnc1 653725593 VDRCYEXLSDKFAR-OAQYLSRUSA-N 434.927 4.331 0 1 IIAF CC[C@@]1(Cc2ccc3c(c2)OCO3)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962718095 YJWZOJVNJXCOFB-JXFKEZNVSA-N 425.378 4.020 0 1 IIAF CCOC(=O)c1cccc([C@@]2(Cc3ccccc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962896149 KMPQYKOOWWRDTK-BKMJKUGQSA-N 433.479 4.088 0 1 IIAF Cc1nc(Nc2ccc(OCCCCO[N+](=O)[O-])cc2)c2cnn(-c3ccccc3)c2n1 1772586083 FRAUHUAYQFARIQ-UHFFFAOYSA-N 434.456 4.235 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356375093 PJCWEEQFPAZSDK-GYWDPFIJSA-N 431.661 4.338 0 1 IIAF C[C@H]1CC[C@]2(NC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2[C@H]1O 2356580018 NDRFXTSOOBKFGG-MRHGPTRDSA-N 429.645 4.258 0 1 IIAF F[C@@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1 1486819 ROFCSBBSQIIZMM-NRFANRHFSA-N 433.531 4.310 0 1 IIAF O=C(NCCCN1CCCC1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4049261 XGWYFUIBALVZKR-UNMCSNQZSA-N 429.923 4.173 0 1 IIAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055641 NLGQNGPMCNYYCI-MJGOQNOKSA-N 425.287 4.377 0 1 IIAF COc1cc(Br)c(C[C@H]2C3=C(CCN2C(=O)C2CCC2)CC(=O)CC3)cc1O 6040606 CWPBBHOOZTYYBD-IBGZPJMESA-N 448.357 4.156 0 1 IIAF Cc1cc(=O)n([C@H](C)C(=O)NCc2ccccc2Cl)c2c1c(C)nn2-c1ccccc1 8604978 SQGFUBOIEUHCFT-QGZVFWFLSA-N 434.927 4.335 0 1 IIAF O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 13342873 GKILTJZRFMEBRU-UHFFFAOYSA-N 425.087 4.255 0 1 IIAF CN(CCOc1ccc(C[C@H](Nc2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1 13906115 AKDUGIFXMOTLLI-QFIPXVFZSA-N 431.492 4.451 0 1 IIAF CO[C@@H]1O[C@H](COCCCCCN)C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 28771028 RCABMNLPWDPLKS-QEGGNFSNSA-N 443.584 4.064 0 1 IIAF COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CO)c1 29547107 WXVBYWXZJXXJDX-UHFFFAOYSA-N 448.566 4.425 0 1 IIAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2sccc2C)n2nccc2N1 40935075 SKAACXGDHBJQHQ-NRFANRHFSA-N 437.544 4.030 0 1 IIAF CN(Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)CC1 45188623 YWKXMSNIQNOJPO-UHFFFAOYSA-N 434.515 4.279 0 1 IIAF Clc1ccc(CNc2nc(NCCc3c[nH]cn3)nc(NC3CCCCC3)n2)cc1 45323830 BFYVRONEVKIPTL-UHFFFAOYSA-N 426.956 4.259 0 1 IIAF COc1ccccc1CCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccco1 82143014 QDHGTYWNEPXUOM-HDICACEKSA-N 434.540 4.200 0 1 IIAF COc1cc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2C[C@@H]2CCCO2)ccc1O 82179099 NZRVNFXOGSCRKQ-IBGZPJMESA-N 445.523 4.307 0 1 IIAF O=C(OCCCF)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1cccc(/C=C\I)c1)N2 101174736 CYHDCZGFQGQXJH-MTUJYXBWSA-N 443.300 4.219 0 1 IIAF CCCCNc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1 103247682 FAHDSBANJPFVTN-UHFFFAOYSA-N 431.544 4.472 0 1 IIAF Cn1cc(-c2cc(OCCCCC(=O)O)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144887476 QPJCIFCUWOJZRH-QFIPXVFZSA-N 446.425 4.499 0 1 IIAF C#Cc1cn2c(-c3ccc(C(=O)NC4(C)CC4)c(C)c3)cnc2c(NCCC(F)(F)F)n1 146947376 QIXRMVWRWDWWOH-UHFFFAOYSA-N 441.457 4.333 0 1 IIAF Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(O[C@@H]4CNCCC45CC5)n3)c2c1 150166194 FCGLYPSBPNFQRF-HXUWFJFHSA-N 433.462 4.486 0 1 IIAF CN1[C@H]2CC[C@H]1[C@H](C(=O)OC/C=C\I)[C@H](c1ccc(Cl)cc1)C2 261096349 FKTFVZQHVASJNO-RWXGCVSSSA-N 445.728 4.398 0 1 IIAF CC(C)(C)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 586942119 HKWLSZUSQBBECT-UHFFFAOYSA-N 428.377 4.163 0 1 IIAF CC(C)(C)OC(=O)NCc1nc(-c2nc3c(F)cnc(Br)c3[nH]2)cs1 587014113 LBYZFQSEAJYCKT-UHFFFAOYSA-N 428.287 4.008 0 1 IIAF O=C(Cc1ccsc1)N1[C@H](c2nc3c(S)nc(S)nc3[nH]2)C[C@@H]2CCCC[C@@H]21 587026525 LLABPCHSRXKVKA-AVGNSLFASA-N 431.612 4.067 0 1 IIAF CN(C)C(=O)c1ccc2nc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)[nH]c2c1 587031659 KBEQOYVVIHBFPV-UHFFFAOYSA-N 426.542 4.286 0 1 IIAF CCN1C(=O)C[C@@H](c2nc3ccc(C(=O)OC)c(OC)c3[nH]2)[C@@H]1c1ccccc1Cl 587062399 VPWOYJSMXUXISR-KUHUBIRLSA-N 427.888 4.089 0 1 IIAF CCOc1ccccc1[C@@](N)(c1nc2ccc(Br)c(O)c2[nH]1)C(F)(F)F 587093310 RYKQRYWCJARKSV-MRXNPFEDSA-N 430.224 4.194 0 1 IIAF COC(=O)C[C@@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587355199 WVBIUSISXQNMOC-NOZRDPDXSA-N 436.435 4.357 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CCCS(=O)(=O)c3ccccc32)[C@@H]1c1ccc(F)cc1 587372128 DWZPQXRORUOMSE-VWNXMTODSA-N 438.476 4.353 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cn(-c4ccccc4)nc1-c1cn(C)nc1C)[C@@H](C2)C3=O 587432500 PRORNECVJCIINP-AVRWGWEMSA-N 426.476 4.079 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(Cn3cc(C(=O)O)cn3)c1)CC2=O 587476222 QJGMEANBKHIEBJ-JOCHJYFZSA-N 436.464 4.003 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1c(-c3ccc(OC)cc3)nn3ccnc(O)c13)CC2=O 587480167 CNJPCDMQWLJYQA-FQEVSTJZSA-N 445.475 4.475 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccn(S(=O)(=O)c3ccccc3)c1)CC2=O 587488167 PHKSZWXJDTZTOW-HSZRJFAPSA-N 425.506 4.264 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2cc(C(=O)O)ccc21 587491914 XGQLVRWDRCQDKE-SANMLTNESA-N 428.440 4.496 0 1 IIAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(S(=O)(=O)C(F)F)cc1 587659236 ZCXWOOBEPFEZLR-UHFFFAOYSA-N 430.407 4.188 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)NCc3ccccc3)c(=O)c3ccccc23)c(O)c1 587666076 ZOYHZKYUSUWVRG-UHFFFAOYSA-N 442.519 4.373 0 1 IIAF COc1ccc(Br)nc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587679905 HPQPTNSYIZUNFQ-GLEZIHRCSA-N 430.115 4.378 0 1 IIAF COCCCN1CCc2ccc(OC)cc2[C@@]1(c1ccc(OC(C)=O)cc1)c1ccco1 961317111 FARYBEMBDCECPB-SANMLTNESA-N 435.520 4.400 0 1 IIAF CCOC(=O)c1cccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963170551 BCBALABJHNFKIL-SJORKVTESA-N 427.806 4.224 0 1 IIAF O=C(c1nn(Cc2ccccc2)c2c1C[C@@H](NCc1ccc(F)cc1)CC2)N1CCCCC1 1857574016 LCDYHWCYRPGIBD-QHCPKHFHSA-N 446.570 4.344 0 1 IIAF CCC[C@@H](O)c1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 1857582703 KMCNHKMBFGXFMW-LJQANCHMSA-N 436.903 4.078 0 1 IIAF CONC(=O)c1cc(Nc2ncnn3cc(-c4ncc(C)o4)c(C(C)C)c23)c(F)cc1F 3938417 STINDBVFOPRZHE-UHFFFAOYSA-N 442.426 4.129 0 1 IIAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4055416 XFRLXQYMRBYBAW-BESBDSHLSA-N 442.943 4.250 0 1 IIAF CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5 13492431 VPXBATFOXJCXNF-NVSKSXHLSA-N 430.548 4.237 0 1 IIAF Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@H](C)C(=O)O)c(C)c3cc2c1-c1ccccc1 15955599 PDMWXGZKQWFWQV-CQSZACIVSA-N 433.460 4.263 0 1 IIAF biogenic COCCOc1cccc(CN2CC[C@@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)c1 19117129 USOWJBGHEKSPOO-QGZVFWFLSA-N 434.462 4.071 0 1 IIAF CCOC(=O)c1cccc(NC(=O)N2CC[C@H](CC(=O)NCc3ccco3)[C@@H](CC)C2)c1 25430041 INNAVFUQLNGFMZ-ZWKOTPCHSA-N 441.528 4.043 0 1 IIAF biogenic FC(F)(F)c1cc(COC[C@@H](NCc2nnn[nH]2)c2ccccc2)cc(C(F)(F)F)c1 27642960 XIKNVPWEBHTZJN-MRXNPFEDSA-N 445.367 4.285 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(CCN1CCN(c3ccc(Cl)cc3)CC1)OCC2 27897222 IIHGWIJHZNCURS-DEOSSOPVSA-N 430.976 4.357 0 1 IIAF CCOc1cc(OCC)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1 28563499 MWOSGLAQFXIQPU-UHFFFAOYSA-N 446.916 4.314 0 1 IIAF CN(CCN(C)c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12)C(=O)c1ccoc1 95569655 GIZRBVBUSBSCRS-UHFFFAOYSA-N 441.491 4.458 0 1 IIAF CCOc1ccccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2nncc-2c1O 103538362 NSCKXMXGPHTTFO-UHFFFAOYSA-N 440.912 4.500 0 1 IIAF Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc(-c3cc(C(=O)OCCO)c[nH]3)c2)c1 116236045 PZDHDXJQAMOBKZ-UHFFFAOYSA-N 447.447 4.172 0 1 IIAF O=C(O)CCCNC(=O)c1ccccc1NC(=O)CC(c1ccccc1)c1ccccc1 169333662 HOPZOKGOWLFIOS-UHFFFAOYSA-N 430.504 4.442 0 1 IIAF O=C(c1cccc(F)c1-c1ncco1)N1[C@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cn1)C2 221038977 KADXGQDYYXSNKG-MAZHCROVSA-N 447.392 4.147 0 1 IIAF CC(C)n1cnc2c(NCc3ccc(-n4cccc4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 261154270 POYXCJPTKLIEPQ-MXVIHJGJSA-N 444.587 4.492 0 1 IIAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(Oc4ccccc4)ccc3[nH]2)cc1 586947304 VXEGSAHITWCLSP-HXUWFJFHSA-N 449.532 4.480 0 1 IIAF Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(S(C)(=O)=O)ccc2[nH]1 586980956 HOTHCZLBSMKHMC-UHFFFAOYSA-N 430.327 4.495 0 1 IIAF O=C1c2ccc(O)cc2O[C@@](c2ccc(C(F)(F)F)cc2)(C(O)O)[C@H]1c1ccc(F)cc1 587330316 NTMYXFKMOSIWPV-SIKLNZKXSA-N 448.368 4.115 0 1 IIAF CC(=O)N1Cc2sc(N)c([C@@]3(c4ccc(C)cc4)CC(=O)c4cc(C)cc(N)c4O3)c2C1 587414141 KOZQNSWXLXPHNQ-VWLOTQADSA-N 447.560 4.300 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C(=O)[C@H](c4ccccc4)Oc4ccc(OC)cc41)[C@@H](C2)C3=O 587455681 PIDDGVSIEIYICI-YLORPAJWSA-N 428.440 4.050 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3cc(C(F)(F)F)[nH]n3)c(=O)c3ccccc23)c(O)c1 587666855 GGJVHWGRPPPLTM-UHFFFAOYSA-N 443.429 4.346 0 1 IIAF O=c1cc(Cn2cc(COc3ccc(Cl)cc3)nn2)c2cc(Br)ccc2o1 653749396 OSEBYOFCHVEWLB-UHFFFAOYSA-N 446.688 4.428 0 1 IIAF Cc1cccc2c1N(C)C(=O)[C@@]21c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961776891 NAEMZHYUULNCMN-AREMUKBSSA-N 433.552 4.366 0 1 IIAF COc1ccc2c(c1)[C@@]1(CCC2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962924870 HXGPZQWMZFRNMR-AZGAKELHSA-N 431.488 4.372 0 1 IIAF COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc(OC)c(C)c5)ccc4ncc32)cc1 1857567158 KBKGSCFXRJFRPO-UHFFFAOYSA-N 440.503 4.324 0 1 IIAF CCCCSC(=O)c1c(O)c2c(c3c1O[C@@H]1OCCC[C@@H]1C3)O[C@@H]1OCCC[C@H]1C2 1857636358 DXDQELPHUDZMJP-SCLZXMFHSA-N 434.554 4.441 0 1 IIAF CCOC(=O)c1c[nH]c2ccc(-c3ccc(O)cc3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 1911577718 YPJAOIIVVVAWEN-UAPYVXQJSA-N 448.567 4.133 0 1 IIAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)C3=C(CC[C@H]21)C(=O)N(CCc1cnc[nH]1)C3 2356590752 ZXRIQXGAUDNIGV-HHRCKSQXSA-N 425.573 4.198 0 1 IIAF Cc1cccc(N(C(=O)c2csnn2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 15936123 QQJVUBKTYMLOPU-NRFANRHFSA-N 435.553 4.079 0 3 IIAF CCOC(=O)[C@H](Cc1ccccc1)C[P@](=O)(CNC(=O)OCc1ccccc1)OC 205855407 PMFQGWTZFMZULH-PRAQEBQASA-N 433.441 4.217 0 3 IIAF CCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4055254 USWDRRGAIYOQFL-ICSRJNTNSA-N 446.931 4.374 0 1 IIAF O=C(NCCCN1CCCC1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4295693 QKODOJLZSLVKEH-RBBKRZOGSA-N 429.923 4.173 0 1 IIAF CC[C@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 16032729 SCEGUZGIYBBTPE-LAJNKCICSA-N 427.497 4.303 0 1 IIAF biogenic CN(C)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O 40421749 CIYVKTDRLOECFX-UHFFFAOYSA-N 433.895 4.266 0 1 IIAF Cc1cc(C(=O)N2CCCC2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O 40893991 UXMBOWUHUXOPJF-LJQANCHMSA-N 428.916 4.273 0 1 IIAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCCCCCO)c2c1 43016197 KREHXAPBHXTACZ-UHFFFAOYSA-N 441.524 4.459 0 1 IIAF O=C(Nc1ccccc1Cl)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1 72179602 GYNUQDKANQWZSX-UHFFFAOYSA-N 434.887 4.292 0 1 IIAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc2cc[nH]c2c1 73224307 RKZLDDWBCRFJFY-UHFFFAOYSA-N 448.479 4.360 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccc2)[C@H](CO)N3)c1 95878731 RDRBRKCLJGPFFZ-LNBJVWSJSA-N 428.532 4.281 0 1 IIAF Cn1cc(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c2cccnc21 96173181 QDAZWKJDVZIOTR-UHFFFAOYSA-N 440.551 4.068 0 1 IIAF Nc1ccc(-c2cnc(NC(=O)CN(Cc3ccccc3)C(=O)c3ccncc3)s2)cc1 96907376 MDHMYNMBYCVKJC-UHFFFAOYSA-N 443.532 4.068 0 1 IIAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(Cc5ccncc5)CCCCN4[C@H]3CO)cc2)c1 100124168 BDBWBOOYTAQCOQ-PKTNWEFCSA-N 427.592 4.482 0 1 IIAF CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(CO)ccc2n1 142202767 KYJDQGADIRPBDH-UHFFFAOYSA-N 445.498 4.192 0 1 IIAF CC(C)CN(Cc1cc(F)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cccc(O)c1 148923207 BZEKEOJZSOQFLK-GOSISDBHSA-N 444.547 4.103 0 1 IIAF CC(C)Oc1ccc(Nc2ncc(NC(N)=O)c(=O)n2Cc2ccc(Cl)cc2)cc1F 204098447 DVBHLQKCAIHXHA-UHFFFAOYSA-N 445.882 4.106 0 1 IIAF Cn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21 219704749 LUILGIUVLRKZHB-UHFFFAOYSA-N 444.459 4.149 0 1 IIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cccc(Br)c2[nH]1 586945933 OMTFBOWZHXOVIR-UHFFFAOYSA-N 438.328 4.125 0 1 IIAF COc1cc2nc(CSc3c(C=O)c(C)nn3Cc3ccc(Cl)cc3)[nH]c2cn1 586968544 UEHWURHQGYLNJY-UHFFFAOYSA-N 427.917 4.278 0 1 IIAF CCOc1cc(/C=C\c2nc3cc(C(=O)OC)ncc3[nH]2)cc(Br)c1OC 586978150 MHKCFILKGQSHDA-WAYWQWQTSA-N 432.274 4.085 0 1 IIAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)s1 587024391 YDVPSJXBQDJWNR-UHFFFAOYSA-N 449.842 4.904 0 1 IIAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(Br)ncc2[nH]1 587112922 LQMLJEHQDQOSDX-INIZCTEOSA-N 427.224 4.139 0 1 IIAF Fc1cc2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2cc1Br 587117825 HDMICIGLEJNUIP-UHFFFAOYSA-N 430.159 4.383 0 1 IIAF CCOC(=O)c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587171101 YNXOCLKUMHYYCF-UHFFFAOYSA-N 445.497 4.408 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cn(-c4ccccc4)nc1-c1ccc(C=O)o1)[C@@H](C2)C3=O 587431389 KFWCSLGZEBXYOP-BVZFJXPGSA-N 426.428 4.442 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cn(-c4ccccc4)nc1-c1cn(C)nc1C)[C@@H](C2)C3=O 587432503 PRORNECVJCIINP-BVZFJXPGSA-N 426.476 4.079 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1cc(OC)cc(OC)c1)CC2=O 587477668 IDSGPFVBEDONFS-DEOSSOPVSA-N 428.481 4.176 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CC)(c1ccc(Cl)c(S(=O)(=O)NC)c1)CC2=O 587483728 FTFSSKVCQXJCTC-NRFANRHFSA-N 437.945 4.177 0 1 IIAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4c5cc6c(O)nc(O)nc6nc5CC[C@]4(C)[C@H]3C(=O)C[C@]12C 587561773 KTZINFKIUQKIGM-PMEHZFHFSA-N 449.551 4.093 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](C1)C[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598198 XDSVMNUAKUMLTE-SSNZBQNJSA-N 437.492 4.370 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2nccn2C)(C(Cl)(Cl)Cl)N1 587678961 DMYRXUAEBLJAPS-RMLUDKJBSA-N 441.559 4.470 0 1 IIAF O=C1C[C@H](c2ccco2)C[C@@]2(C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963187275 CJEQDZQOHHGOFY-UTLVKMTRSA-N 427.806 4.283 0 1 IIAF COc1cc(N=c2cc[nH]c3ccc(I)cc23)cc(OC)c1OC 1173905883 YULUHUJTIHWRMI-UHFFFAOYSA-N 436.249 4.031 0 1 IIAF Cc1ncc([C@H](CNC(=O)c2cc(F)cc(Cl)c2Cl)N2CCC(F)(F)CC2)cn1 1772588632 ASIZFIUHPKPOPQ-INIZCTEOSA-N 447.288 4.433 0 1 IIAF COc1ccccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 1857762476 LNRMRFAGLGEVBC-UHFFFAOYSA-N 439.522 4.153 0 1 IIAF CC=C(C)C(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)O[C@H]1C(C)(C)OC(=O)CC(C)C 2356619485 HQKAYCHMYMSSEQ-FCHUYYIVSA-N 428.481 4.472 0 1 IIAF Cc1ccc([C@@H](NC(=O)C2CCN(CCOc3ccccc3)CC2)c2ccccn2)cc1 61902736 RHCWEOLUJZLMSD-AREMUKBSSA-N 429.564 4.387 0 3 IIAF COC(=O)c1c(O)ccc2c1c1c(n2Cc2ccccc2OC)C(=O)c2ccccc2C1 1662843 QOWZSRGGWCUNEN-UHFFFAOYSA-N 427.456 4.326 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCCCc2ccc(Cl)cc2)cc1 13441780 UXTAFOLXBYSACK-NRFANRHFSA-N 435.973 4.368 0 1 IIAF CC(C)NCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21 14974525 ZUYVJNMTTGHYQS-UHFFFAOYSA-N 433.994 4.211 0 1 IIAF CCCCN1CC(=O)N2[C@@H](c3ccccc3OCC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15954090 UZMOZZFPGBQDGR-BWKNWUBXSA-N 431.536 4.052 0 1 IIAF biogenic COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OCC(=O)O 26572799 HTBYRUMURVKPFJ-RTBURBONSA-N 426.513 4.010 0 1 IIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21 26646695 VTFUYBNMSGPAQU-AZGAKELHSA-N 429.564 4.143 0 1 IIAF O=C(Cc1ccccc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1 28759631 LPORDOXFUPBWBR-UHFFFAOYSA-N 448.441 4.318 0 1 IIAF C[C@@H](/C=C1\C(=O)N[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)(Cl)Cl 34537915 SQXOACQRLIPUKW-HSWZZFRHSA-N 445.001 4.230 0 1 IIAF COc1cc(OC)c2c(=O)cc(-c3ccc(OCCCN4CCCCC4)cc3)n(C)c2c1 40414505 CZBKFNSKSMWEGW-UHFFFAOYSA-N 436.552 4.478 0 1 IIAF O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCn1ccnc1 42887438 KSTJZQFBPSHFQK-UHFFFAOYSA-N 436.471 4.338 0 1 IIAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(C2CCCCC2)cc1 45357422 VZHDJLSVEVWQPZ-UHFFFAOYSA-N 440.487 4.352 0 1 IIAF Cc1cc(C)n(C[C@H](C)NC(=O)c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)n1 166507829 QMHGAKWHOCLSKC-INIZCTEOSA-N 435.503 4.005 0 1 IIAF C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4CC4)on3)c2)CN1 201319758 GRPZKRAJKSCZOO-ZDUSSCGKSA-N 430.468 4.203 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)/C=C/SC)c2c(ccc3ccc(=O)oc23)OC1(C)C 204978908 VZCQZASXHFXLSM-QLOZIPCWSA-N 444.505 4.303 0 1 IIAF Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c(F)c3)c12 299858521 DQWRVNTUUVZKHC-UHFFFAOYSA-N 447.445 4.448 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3c(Cl)ccnc3[nH]1)C(=O)OC2 586915927 SNJJXZNFSIGNRZ-WCIBSUBMSA-N 427.888 4.426 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(F)cc(F)c2[nH]1 586956665 RIYFVFFSVPNNJM-UHFFFAOYSA-N 441.459 4.268 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3ccnc(N)c3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587056358 PLZDQFBMNNBMLF-MRXNPFEDSA-N 444.322 4.412 0 1 IIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cc5c(cc4[nH]3)OCO5)o2)c1 587156905 BCQYNMHIZCHVQP-UHFFFAOYSA-N 431.221 4.028 0 1 IIAF COc1cc2c3c(c1)O[C@@H](C1=C(N4CCOCC4)/C(=C\c4ccccc4)CC1)[C@@H](C2)C3=O 587445890 YSCOVJAABFUQBS-JFGFEPGQSA-N 429.516 4.275 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)O)(c1cc(OC)c(OC)c(OC)c1)CC2=O 587480018 MRNATQDAUMLFKL-XMMPIXPASA-N 444.480 4.096 0 1 IIAF COc1ccc(-c2nn(CC(=O)O)cc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587516420 SMDDOFHBOIYBAY-JOCHJYFZSA-N 432.476 4.229 0 1 IIAF Cn1cc([C@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1C(=O)O 961753989 YZQMSUUBMUGGQS-XMMPIXPASA-N 425.529 4.138 0 1 IIAF FC(F)(F)c1cccc2c1[C@H](c1ccc(N3CCOCC3)s1)NCC21CCOCC1 962952353 HMAZKJPKVXQLKL-FQEVSTJZSA-N 438.515 4.344 0 1 IIAF O=C(Nc1cccc(O)c1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 1772570319 BXTURRLGBFUUGE-UHFFFAOYSA-N 431.473 4.021 0 1 IIAF Cc1ccc(CNC(=O)c2cccc([C@H](C)Oc3cccnc3N=c3[nH]ncs3)c2)cc1 1857643942 UKPCVTQUBPXJFA-KRWDZBQOSA-N 445.548 4.477 0 1 IIAF COc1ccc(Nc2nccc(-c3sc(SCCN(C)C)nc3C)n2)c(OC)c1 1857746398 SDOPLVMVOKIZQS-UHFFFAOYSA-N 431.587 4.323 0 1 IIAF C[C@H](CC(=O)O)[C@]1(C)CC=C2C(C(=O)O)=C(C[C@@]34CC[C@@H](O3)C(C)(C)C4)C[C@H](O)[C@]21C 2356347617 JVZMODMXLQSGPI-UNDLARHFSA-N 432.557 4.324 0 1 IIAF CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CCC(=O)[C@@H](C)C3)c(O)c2[C@]1(O)c1ccccc1 2356410739 QWVOGENNJWSIPL-AYGYODRPSA-N 435.520 4.004 0 1 IIAF CC[C@@H]1C=C[C@H](C2=CCN=C2)[C@H]([C@H](CC(=O)CCc2ccc(O)c(OC)c2)OC(C)=O)C1 2356862272 UYKLIQNDMAPYSX-RXFVGMGFSA-N 439.552 4.454 0 1 IIAF CC(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@@H]1Cc1ccccc1 13813364 MESCZZRDZFQCFT-NRFANRHFSA-N 439.357 4.152 0 1 IIAF O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(C[C@@H]2COc3ccccc3O2)CC1 27901048 IBDNNLHNJRDNAM-CQSZACIVSA-N 434.323 4.113 0 1 IIAF CC1(C)OC[C@H](CO[C@@H]2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)O1 33825676 VBZYZPGFGASZPJ-RBZFPXEDSA-N 435.307 4.277 0 1 IIAF CC[C@H](C(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)c1ccccc1 40891635 PMVAJPLSONVFCO-IDMHFEHQSA-N 432.875 4.278 0 1 IIAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@H](NCC)CC2 88260946 PSEURHOOYNKARX-JWQCQUIFSA-N 446.632 4.338 0 1 IIAF COc1ccc(CNC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)cc1 103300917 SDBDIOFRVHSDPO-UHFFFAOYSA-N 426.460 4.456 0 1 IIAF Cc1ccc([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1 103529124 FXLTWRCATRMGNO-OAQYLSRUSA-N 447.494 4.442 0 1 IIAF COc1cc(Br)ccc1[C@H]1/C(=C(\O)OC2CCCCC2)C(C)=Nc2nnnn21 103531576 ZNDWPNRFLQCNEH-HVESIFNPSA-N 448.321 4.259 0 1 IIAF CC(=O)O/C=C(/C=C/OC(C)=O)[C@H]1C[C@@H]2O[C@]2(CC/C=C(\C)CCC=C(C)C)C(=O)O1 140387880 AVAOMIATUZYAAC-WBKOLEHGSA-N 432.513 4.436 0 1 IIAF Cc1ccc(CNC(=O)[C@H](CCN)NCCC=C(c2ccccc2)c2ccccc2)cc1 169349893 YRZQLUTYTYKRDR-MHZLTWQESA-N 427.592 4.440 0 1 IIAF CC(C)(C)COc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707206 QIFIYNLRKFTXHL-GOSISDBHSA-N 432.524 4.039 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc2scnc12 205727513 AAPROJRWTYDYSB-UHFFFAOYSA-N 430.536 4.084 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cncc(Cl)c3[nH]1)C(=O)OC2 586915979 SYKYTVNWDUCHFM-NYYWCZLTSA-N 427.888 4.426 0 1 IIAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(COC(F)(F)F)[nH]c2c1 587125130 QAYMLVHNZUUVNZ-UHFFFAOYSA-N 439.337 4.419 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1ccc(=O)n(Cc4c(F)cccc4Cl)c1)[C@@H](C2)C3=O 587421998 BNXQAIHZXDKHGT-WNSKOXEYSA-N 425.843 4.186 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1c(C(F)(F)F)cccc12 587710812 FIGICCDZPMAKSR-RBHXEPJQSA-N 429.211 4.337 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Nc2ccc(N(C)C)cc2)N1 587757299 UHSDFDGEBYWPDC-ZSEKCTLFSA-N 434.353 4.432 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587796376 KDJQLPRARSBQLV-PEBXRYMYSA-N 448.332 4.462 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(Cl)cc2)N1 587851383 WKJZCHIKGXMONS-ADLMAVQZSA-N 446.769 4.064 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1nc(Br)cn2ccnc12 587861833 WPHVTDDIPWFTDH-UHFFFAOYSA-N 438.207 4.372 0 1 IIAF CCCN1[C@H](C)Cc2ccccc2[C@]12CCN(C(=O)OCc1ccccc1)C[C@H]2C(=O)O 963232261 RGUVYEAHJWUPNZ-BLFHIAQRSA-N 436.552 4.282 0 1 IIAF CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCCN(C)CC3)nc21 1857600422 RJGOJPVAARQJTQ-UHFFFAOYSA-N 447.509 4.180 0 1 IIAF CC(=O)O[C@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@]12C)OCC(C)(C)N5O 2356582694 UESFYAABWVZXOY-GNEZQBPRSA-N 435.605 4.128 0 1 IIAF CS(=O)(=O)c1ccc(-c2ccc3c(c2)N(Cc2ccccc2Cl)C(=O)COC3)cc1 205232609 UYMIBMJXFSVING-UHFFFAOYSA-N 441.936 4.474 0 3 IIAF CNCCN1CN(c2ccccc2)C2(CCN([C@H]3CCC(C)(C)c4ccccc43)CC2)C1=O 40901117 IDXQXXMUKWSUCZ-VWLOTQADSA-N 446.639 4.159 0 1 IIAF CCC(CC)c1nc2c(NCc3cccs3)ncnc2n1CCCN1CCCC1=O 82179027 LTMBFXYTSYIYRH-UHFFFAOYSA-N 426.590 4.416 0 1 IIAF CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@H](Cc1ccc(F)cc1)[C@H](N)CC2 88260975 WCNGGAWHXGIYKS-BJKOFHAPSA-N 432.605 4.030 0 1 IIAF O=C(c1ccc2c(c1)OCO2)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4)cc3[C@@H]21 95877725 GOPAEMMLDRHIFQ-RZTXVSJASA-N 428.488 4.072 0 1 IIAF COc1cccc(CN2CCCCN3[C@H](C2)[C@H](c2ccc(-c4cccnc4)cc2)[C@@H]3CO)c1 100133785 KHWAIWRVNCDSPP-PKTNWEFCSA-N 443.591 4.182 0 1 IIAF Cc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2nncc-2c1O 103952136 NITJITYSYSOTRX-UHFFFAOYSA-N 425.901 4.165 0 1 IIAF Cc1ccc([C@H](C)NC(=O)COc2cc(C)c3c(-c4ccc(C)cn4)nn(C)c3n2)cc1 117513570 WOCKIBOPFNKPOV-SFHVURJKSA-N 429.524 4.212 0 1 IIAF NC1=N[C@](CF)(c2cc(-c3ncc4cc(F)ccc4n3)ccc2F)C[C@@H](C(F)(F)F)O1 223525914 LNKIBKDCFYGLFQ-QFBILLFUSA-N 440.347 4.406 0 1 IIAF COC(=O)Nc1nc2ccc([C@@H]3CCC(=O)N3c3cccc(Br)c3)cc2[nH]1 225599032 AUBUHKOMQOEJPY-INIZCTEOSA-N 429.274 4.372 0 1 IIAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@H](C(C)(C)O)[C@@](C)(CCC(=O)O)[C@H]1C2 299839437 RRCGIBQMOUEGNU-TXUMWKRHSA-N 446.540 4.036 0 1 IIAF O=C1CCc2cc3[nH]c(-c4cccc(=O)n4CCOc4ccccc4Cl)nc3cc2N1 587063950 FWWLYWXDLLQYTN-UHFFFAOYSA-N 434.883 4.009 0 1 IIAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(Cl)cnc3[nH]2)CC1 587092855 ZZYXWRBSWUIMBD-UHFFFAOYSA-N 434.846 4.416 0 1 IIAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(Br)cc(F)c2[nH]1 587182027 KZHXUQXRSJZVDM-ZETCQYMHSA-N 449.065 4.183 0 1 IIAF O=C(Cc1ccccc1)NCCc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587228087 FJIBKSYFWREZFE-UHFFFAOYSA-N 426.236 4.246 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(I)cc1)([C@H]1CCCO1)O2 587386103 HZTOKZXLSORVRK-QUCCMNQESA-N 449.288 4.222 0 1 IIAF Cn1ccnc1COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587577317 NBJFYZREVDIJEA-DHLKQENFSA-N 428.444 4.408 0 1 IIAF COc1ccc2cc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n(C)c2c1 587765234 BXFLIDGMEZTQRN-YBTHPKLGSA-N 431.305 4.072 0 1 IIAF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCC(=O)O 587788842 AGJABQTUAQCDOM-BIBXISHDSA-N 438.293 4.074 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2-c2ccc3c(c2)OCO3)N1 587799518 XONUNORDPMQRIC-SBKAZYGRSA-N 430.277 4.331 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2sc(N3CCOCC3)nc2Cl)N1 587854282 SMRBWMLBLYRTLX-XPTSAGLGSA-N 446.773 4.158 0 1 IIAF COc1ccc2c(c1I)CCC[C@@]21NCCc2cc(C)c(F)cc21 962299486 NYHMEKISPUPZAS-HXUWFJFHSA-N 437.296 4.473 0 1 IIAF C[C@]1(c2cnn(-c3ccc(F)cc3)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962714508 OYICNJJJCUPHOZ-UYAOXDASSA-N 437.368 4.032 0 1 IIAF C[C@]1(c2cn(-c3ccc(Cl)cc3)c(=O)nc2O)c2ccc(F)cc2C[C@H]2CCCN21 963115703 XJFWOHJXAJCQGA-WZONZLPQSA-N 425.891 4.015 0 1 IIAF CCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21 1857609875 USWUHUMBTVHBPD-FUDKSRODSA-N 438.443 4.476 0 1 IIAF CCCCN=c1[nH]c2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N(CC)CC)[C@H](O)[C@H]1[C@H]2C 2356413943 CGEPVABIQUNBOM-MJRGCGOKSA-N 435.678 4.335 0 1 IIAF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]21)CO[C@H]3O 2356616583 YMYZEYRNPFVYQM-XUHAVURDSA-N 446.628 4.461 0 1 IIAF C[C@@H]1CC[C@@H]([C@@](C)(O)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)NC1 2356682958 BMGBVZMEIAHUFA-ZBUDKHGQSA-N 431.661 4.036 0 1 IIAF CC(=O)Nc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cc1 11934213 AEAOSFKVUDSNOZ-UHFFFAOYSA-N 445.567 4.250 0 3 IIAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)NCCc2ccc(F)cc2)cc1 769518 QJUZPTGCYIUBEW-JTHBVZDNSA-N 437.540 4.404 0 1 IIAF CC1=C(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccccc2)C(=O)O)Cc2ccccc21 13589845 VXQQAKSHJUJWQQ-XMMPIXPASA-N 440.499 4.081 0 1 IIAF CC(C)Oc1ccccc1N1CCN(CCc2ccc(C(=O)N3CCCCC3)cc2)CC1 13779669 JJFADYLYNRZMEB-UHFFFAOYSA-N 435.612 4.465 0 1 IIAF CCCC[C@@H](Oc1ccccc1)[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 26989817 FKWUTGMTXJQTHC-BIYRIPAHSA-N 444.568 4.309 0 1 IIAF COc1ccc(S(N)(=O)=O)cc1-c1ccc(CN2CCCCC[C@@H]2c2ccccc2)[nH]1 27552699 GGKGOXNQDZREPO-HSZRJFAPSA-N 439.581 4.455 0 1 IIAF C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1Cc1c2n[nH]c1C(=O)NCc1ccccn1 28525662 HUEZAYQWEHAOOR-SNLAVWLJSA-N 428.536 4.010 0 1 IIAF COc1ccc(CCN2C=CC=C3C2=Nc2ccc(Cl)cc2N(C)S3(=O)=O)cc1 28638372 FYQRXNUCCBISMJ-UHFFFAOYSA-N 429.929 4.114 0 1 IIAF CS(=O)(=O)c1ccc(-c2nc(NCCc3cccs3)cc(C(F)(F)F)n2)cc1 29132766 KRNYBMFTTUYFRS-UHFFFAOYSA-N 427.473 4.282 0 1 IIAF Cc1ccc(I)cc1Nc1ncc2ccn(-c3ccccn3)c2n1 36348621 GCGNWFDGTUKVBI-UHFFFAOYSA-N 427.249 4.472 0 1 IIAF CCC(CC)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H](C)CN2 82212233 OIJVIPUPUTZLBH-LBPRGKRZSA-N 425.360 4.200 0 1 IIAF COc1ccc(CN2[C@@H](CO)[C@@H]3c4ccccc4N(C(=O)Nc4ccc(F)cc4)C[C@@H]32)cc1 95894645 FQKXBUVFPMCKHZ-CCDWMCETSA-N 447.510 4.215 0 1 IIAF Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@@H]2NC(=O)Oc1cccc(F)c1 96284860 KBAAEYOQCPYYAV-JOCHJYFZSA-N 427.439 4.353 0 1 IIAF CCC[C@@H](Nc1cncc(-c2ccc(C(=O)N3CCN(C)CC3)cc2)n1)c1ccccc1 138372812 GMSRWTGPVBRILB-HSZRJFAPSA-N 429.568 4.485 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(Cl)cc3F)C2)n1C 138519342 MDHNTQJUKKBCMM-SPLOXXLWSA-N 447.967 4.327 0 1 IIAF Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCN4CCN(C)CC4)c3)o2)cc1 169353061 HDFUUNVUTGCAGS-UHFFFAOYSA-N 433.556 4.068 0 1 IIAF COc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=Nc2nc(-n3c(O)ccc3O)nn21 169686863 YAAATHTZTONCHB-QGZVFWFLSA-N 435.871 4.256 0 1 IIAF Cn1ccc2ccc(CN3CCC[C@@]4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21 169702633 GJPNBPHFLUYNLZ-RUZDIDTESA-N 433.508 4.258 0 1 IIAF COc1c(F)cccc1C(=O)N1[C@H]2CC[C@H]1[C@@H](COc1ccc(Br)cn1)C2 473180282 HMNUCRNMECNDCA-IFIJOSMWSA-N 435.293 4.064 0 1 IIAF CC(C)COc1cc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2cc1Br 587225004 MFIZIBBSBFHBDW-CQSZACIVSA-N 446.345 4.444 0 1 IIAF Cc1nc2[nH]c(Cc3ccc(NC(=O)c4cnoc4C)cc3)nc2cc1Br 587244769 LPRPSZFQDRUFML-UHFFFAOYSA-N 426.274 4.168 0 1 IIAF COc1ccc([C@]2(CO)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1Cl 587325194 COPCTZYYAOMHRQ-GMAHTHKFSA-N 428.843 4.440 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)([C@H](C)N1C(=O)c3ccccc3C1=O)O2 587390057 FQGDGPZZYOFBKL-QMTYFTJSSA-N 426.472 4.123 0 1 IIAF COc1ccc(C2=COc3cc(O)ccc3[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587452840 LVVLMRVUABTCLV-FQRUVTKNSA-N 428.440 4.486 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1ccc(Cl)cc1)CC2=O 587462114 NGBGEZPNRVUJJN-QHCPKHFHSA-N 430.884 4.381 0 1 IIAF CCOc1ccc(C(=O)[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC 587598392 UKPNPZAPHDFSQG-OFVILXPXSA-N 434.444 4.403 0 1 IIAF O=C(CCc1ccc2c(c1)OCO2)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656581 NPLSEAGRNLOQTN-UHFFFAOYSA-N 434.398 4.343 0 1 IIAF CC(C)n1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)n1 963450532 UYEHVHKDYBBUCE-JTHBVZDNSA-N 428.492 4.186 0 1 IIAF COC(=O)c1nc(C)sc1[C@]1(c2cccs2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963613624 VCUNQFXIWRAEDA-VERVWZFWSA-N 444.578 4.143 0 1 IIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4038855 ZLVPPIBSEIIYMV-XYURVEJXSA-N 436.600 4.034 0 1 IIAF COCCOc1cc(C)c2c(c1C)[C@H](O)[C@@H]([C@@H](C)C(=O)N(C)Cc1ccccc1)CC2 6233055 YAGJAVKWRWRDGZ-YBGOQADZSA-N 425.569 4.219 0 1 IIAF biogenic Cc1ccc2c(c1)[nH]c(=O)n2C1CCN(C[C@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 27900822 CSWPXFJLPYOJHN-HNNXBMFYSA-N 448.350 4.422 0 1 IIAF COc1cccc(OC)c1OCCNC[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1 29315035 MPNXRNLTIOOSKE-CUNXSJBXSA-N 449.547 4.246 0 1 IIAF COc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1C[C@H]1SC(=O)NC1=O 45356021 PTHJGIKVBKYWFL-CYBMUJFWSA-N 432.807 4.449 0 1 IIAF COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n[nH]2)CC1 71296508 PEPMPSVYDAFJOS-UHFFFAOYSA-N 430.430 4.067 0 1 IIAF O=C1Cc2cccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)c2N1 84669888 HGQXZYPOEYQQSH-UHFFFAOYSA-N 435.871 4.108 0 1 IIAF COc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3CCCCN(Cc4ccncc4)C[C@H]23)cc1 95875747 NVEIVOREEUZLET-GTNKKZTPSA-N 443.591 4.182 0 1 IIAF O=C(Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1)c1cccnc1 101661908 YPXVODOUHMKFQU-UHFFFAOYSA-N 433.489 4.005 0 1 IIAF CCC(=O)c1sc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)nc1-c1ccccc1 103235254 HIWQXTZQCLXVMJ-UHFFFAOYSA-N 442.562 4.378 0 1 IIAF CC(C)Oc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(CO)c3)cc2)cc1 169351239 RPBPDPNLDMMFDY-SANMLTNESA-N 436.552 4.281 0 1 IIAF CN(C)CCCC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12CCOc1ccccc12 200372966 CIJIDZKZWPURHK-JOCHJYFZSA-N 431.508 4.179 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccnc(Br)c2[nH]1 586938330 QGEKAEUWLYIGDT-ZDUSSCGKSA-N 443.754 4.049 0 1 IIAF COc1cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1OC 586961416 RAKXYBPBOVRWSO-YSSFQJQWSA-N 441.553 4.275 0 1 IIAF Cc1cc2nc([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c2cc1Br 587038026 PFSMBJNATCITHV-SNVBAGLBSA-N 432.347 4.381 0 1 IIAF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c(N)ncnc2[nH]1 587117356 GFVKAJOQOGEAIH-MRVPVSSYSA-N 448.478 4.263 0 1 IIAF CCOC(=O)/C(=C/N(C)C)[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331179 ANAGPVYQHFRQLR-NUXSNJONSA-N 427.472 4.048 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(Cc2ccccc2)CC[C@H]1C(=O)OCC 587477376 XTRKNNPZPKZLIZ-LVXARBLLSA-N 437.536 4.134 0 1 IIAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cccn1 587584269 ZFGLEBAWDCXKQH-RCZVLFRGSA-N 428.444 4.349 0 1 IIAF CCOC(=O)[C@]1(CC(=O)c2ccccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587796375 KDJQLPRARSBQLV-JLCFBVMHSA-N 448.332 4.462 0 1 IIAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(S(C)(=O)=O)cc1 587860351 UICSVKWKNWXUJZ-UHFFFAOYSA-N 439.320 4.348 0 1 IIAF COc1ccc(CCC(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)c(OC)c1 653825915 NOBVTEAPKANMRS-QFIPXVFZSA-N 438.476 4.068 0 1 IIAF COC(=O)N[C@@H](c1ccccc1)C(C)(C)[C@@]1(C(C)C)N[C@H](C(=O)O)Cc2cccc(F)c21 962925628 WLOBRWDKDOYWKB-OWHZGTRUSA-N 442.531 4.399 0 1 IIAF Nc1cccc(Cl)c1[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974905 WZEDAZNGFPXNEK-ZBEGNZNMSA-N 441.183 4.259 0 1 IIAF COC(=O)C1=C(CSc2ccccc2)NC(c2ccccn2)=N[C@H]1Cc1ccccc1 1772575164 OYILOWCFYXAMAI-NRFANRHFSA-N 429.545 4.262 0 1 IIAF N[C@@H](CCc1ccccc1)c1csc(Nc2ccc(C(=O)NCc3ccco3)cn2)n1 1857620207 HFEBJROCQPJPDC-IBGZPJMESA-N 433.537 4.437 0 1 IIAF CC(C)[C@H](O)C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356589031 PNJDDNGAXOYFJN-VDNFODANSA-N 434.661 4.157 0 1 IIAF CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 773922 HZNLYVAYNAYKLE-NHCUHLMSSA-N 436.508 4.449 0 1 IIAF Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C 3279495 LJPGNXOIFNWKID-AVYPCKFXSA-N 431.964 4.299 0 1 IIAF O=C([C@@H](c1ccccc1)C1CCCC1)N1Cc2ncn(Cc3ccccc3)c2C[C@@H]1CO 26980048 NVFZUNWPVQAWLB-BVAGGSTKSA-N 429.564 4.151 0 1 IIAF O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc([C@H]3CCCN3)n2)CC1 27556042 WGOPVMFYWAYOBI-OAQYLSRUSA-N 447.410 4.455 0 1 IIAF COc1c(-c2ccc3c(c2)CCN(C)C3)ccc2c(=O)c3c(O)nsc3n(C3CC3)c12 35090209 XLBYTAPZBQPYPC-UHFFFAOYSA-N 433.533 4.315 0 1 IIAF O=C1O[C@@](CO)(COC(=O)C(c2ccccc2)c2ccccc2)C/C1=C/c1ccc(F)cc1 45497680 XWZKCHULRCHLKY-PJCRJCBDSA-N 446.474 4.262 0 1 IIAF CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CC(N)=O)c2)n1 64526872 FFHGZMUXDKPYIX-UHFFFAOYSA-N 425.920 4.495 0 1 IIAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccc(F)cc2)C1)N1CCCC1 72141499 BHHSURAGESLEOB-UZUQRXQVSA-N 444.510 4.401 0 1 IIAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@@H](O)CNCc1ccccc1 73170104 KVNRZAJHZQDHSE-QFIPXVFZSA-N 425.475 4.310 0 1 IIAF CN1CCC[C@@H]1CCn1c(-c2cccnc2)nc2c(NCCCc3ccccc3)ncnc21 82179881 GLOMVVJRIOUQLT-JOCHJYFZSA-N 441.583 4.417 0 1 IIAF Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(Cl)c(Cl)cc32)ccn1 84604392 BODKHOKZNVSOQZ-UHFFFAOYSA-N 429.263 4.027 0 1 IIAF C[C@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)C1CC1 101338068 FQWWSQPJRJTBBA-BOPHNKSGSA-N 434.571 4.034 0 1 IIAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(N3CCCCC3)ccc2o1 103250023 POEIXYXZODKFHQ-UHFFFAOYSA-N 443.555 4.250 0 1 IIAF C[C@@H]1CN(CC[C@@H](O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2 169345325 CUMQLDOZEJSPSW-FOIQADDNSA-N 428.529 4.403 0 1 IIAF O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2 208158341 OTJRQXNIDYSJLS-QGZVFWFLSA-N 435.358 4.335 0 1 IIAF Cc1ccc2cccnc2c1NC(=O)[C@H]1CC[C@H](CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)CC1 261135429 LYRJDPVEZODWRJ-CIKGUOONSA-N 443.547 4.095 0 1 IIAF COc1ccc(Oc2nc(NCCCCCO)nc(N3CCC[C@@H]4CCCC[C@H]43)n2)cc1 299881989 OZSMHPPOAWEYHS-GHTZIAJQSA-N 441.576 4.406 0 1 IIAF CC(C)[C@@](C)(O)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586888540 KQIQNTKEFOZCRW-GOSISDBHSA-N 427.448 4.246 0 1 IIAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(-c4ccc(N)c(N)c4)ccc3[nH]2)cc1 586939708 RROBRALKCWCYKV-AWEZNQCLSA-N 435.553 4.138 0 1 IIAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(C)c(F)ccc4[nH]3)cc2)cc1 586944952 SZGIDMNHGRADKY-UHFFFAOYSA-N 437.496 4.359 0 1 IIAF O=C1CCc2cc3nc([C@H](c4ccc(Br)cc4)N4CCCC4)[nH]c3cc2N1 586984356 JRLREFATBZJMGD-FQEVSTJZSA-N 425.330 4.395 0 1 IIAF O=C(O)c1cc(Br)cc2nc(CCNc3ccc(Br)cc3)[nH]c12 586996292 UMXDSPVBTSVVPP-UHFFFAOYSA-N 439.107 4.441 0 1 IIAF Cc1cc2c(Br)ccc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c2o1 587004624 WBWUNRPZEMXMAB-UHFFFAOYSA-N 434.315 4.297 0 1 IIAF CN1CCN(c2ccc3nc(-c4csc(Nc5cccc6ncccc56)n4)[nH]c3c2)CC1 587018418 ZVSIMWRCBJAFNJ-UHFFFAOYSA-N 441.564 4.730 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1 587041795 GKLXHERLYIVTRH-FQEVSTJZSA-N 437.500 4.174 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc4nc(O)[nH]c4cc3[nH]2)c1 587050465 OJUVHQLLUXCXHL-SREVYHEPSA-N 438.875 4.189 0 1 IIAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 587070600 SDNNQBNAXYVAMT-VIFPVBQESA-N 447.107 4.154 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](/C=C\N(C)C)(c1nn(CC)cc1Br)CC2=O 587460315 TUQKGLRGZNKTAR-KUFMOJEASA-N 448.361 4.260 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CCN1CCC(N)CC1)(c1ccc(Cl)nc1)CC2=O 587460718 JBLSXUARUZSMFZ-XMMPIXPASA-N 443.975 4.067 0 1 IIAF CN(C)/C=C/[C@]1([C@@H]2CN(Cc3ccccc3)CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587513874 LMZREEYIFQUKMJ-RSBUOIKJSA-N 446.591 4.246 0 1 IIAF C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579888 AOTDYCYSQWAADL-YOQPTCTGSA-N 425.481 4.370 0 1 IIAF C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583783 UWOQPVKJZZSVQT-YIEPVFBUSA-N 425.481 4.370 0 1 IIAF COc1ccc([C@]2(Cc3ccncn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587585719 HESOKECODRHYCK-BVAGGSTKSA-N 440.455 4.291 0 1 IIAF CCOC(=O)C[C@@]1(c2sc(C)nc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587615468 XCLJJRHZXSNTEP-AUSIDOKSSA-N 439.489 4.276 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)Nc1nc2ccccc2s1 587869222 CYIMNKPJBRURJF-NSHDSACASA-N 447.442 4.723 0 1 IIAF CCCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCCC)c3F)C2)cc1 1772575784 YIZJNDRRGKWDBG-YLJYHZDGSA-N 428.552 4.330 0 1 IIAF CC[C@H](C)[C@@H]1O[C@H](C=CC=CC(=O)O)[C@H](O)[C@@H]2[C@@H]3CC=C(C)C[C@@H]3C=C(C)[C@@H]2[C@]1(C)O 2356722682 NEZOHSNNESSNOS-ZEFGBBDDSA-N 430.585 4.274 0 1 IIAF O=C(O)C[C@H]1CCN(Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1nc2cnccc2[nH]1 2356727505 JBJJBLSIBNRHNK-ZBFHGGJFSA-N 448.445 4.012 0 1 IIAF COc1ccc(N2CC(C)(C)[C@H](CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 61923190 DHOKIAIFCSYVNM-GOSISDBHSA-N 431.330 4.476 0 3 IIAF COc1cc2c(c(OC)c1OC)-c1ccc(CC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 13826212 PGCCHGWCEFQIRH-FQEVSTJZSA-N 425.525 4.062 0 1 IIAF Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4cccc5c4OC(F)(F)O5)c3)cc12 14961773 FSVCKGGGMXASON-KRWDZBQOSA-N 438.434 4.204 0 1 IIAF COC(=O)c1c(-c2ccccn2)n(Cc2ccc(Cl)cc2)c(-c2ccccn2)cc1=O 28971167 CQPKXTPBEMOCHD-UHFFFAOYSA-N 431.879 4.461 0 1 IIAF CCOc1nc(NCCc2ccc(OC)c(OC)c2)cc(-c2ccc(OC)c(OC)c2)n1 35902221 BBOUWWHFYOBFNA-UHFFFAOYSA-N 439.512 4.231 0 1 IIAF COc1cc(-c2oc3c(OC)c(OCC=C(C)C)cc(O)c3c(=O)c2OC)ccc1O 59772332 ZUQNZVKHXXKXSY-UHFFFAOYSA-N 428.437 4.242 0 1 IIAF biogenic,in-vitro CCCCNc1nc(N2CCC[C@H]2C(=O)OC(C)(C)C)nc2cc(OC)c(OC)cc12 82129001 QYDYBSZFRWTDRV-KRWDZBQOSA-N 430.549 4.170 0 1 IIAF COc1cccc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1F 96173140 YMDLKPYRQYKYGV-UHFFFAOYSA-N 434.515 4.187 0 1 IIAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2ccc(Cl)cc2)cc1 100096230 BRMHZMRVYULAFN-UBRQYEGLSA-N 438.980 4.444 0 1 IIAF O=C(Cc1ccc(C(F)(F)F)cc1)N1[C@H]2CC[C@@H]1C[C@H](S(=O)(=O)c1ccccc1)C2 103097123 HZQLNXDJFKJNFQ-RUYXUALKSA-N 437.483 4.244 0 1 IIAF COc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 110785278 NIVFRLYMGINQKI-XZOQPEGZSA-N 428.488 4.370 0 1 IIAF CCOC(=O)C(=O)N1CCc2cc(OC)c(OCc3ccccc3)cc2[C@H]1c1ccccc1 169314382 LLZFAFFZHFVSMY-RUZDIDTESA-N 445.515 4.311 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 205473688 BJDQQOUROBDUBI-GZAUMTHMSA-N 442.600 4.480 0 1 IIAF COc1cc(F)ccc1-c1nc(Nc2cccc(C[S@@](C)(=O)=NC#N)c2)ncc1F 206895497 PMIUHCUGSNZOBV-SSEXGKCCSA-N 429.452 4.253 0 1 IIAF COc1cccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c12 586968025 JIKBOWMCYPAJEF-HUUCEWRRSA-N 435.553 4.421 0 1 IIAF Cc1cc2c(Br)ccc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c2o1 587002600 BQXXJYXKWSARQS-UHFFFAOYSA-N 434.315 4.297 0 1 IIAF CC(C)(C)OC(=O)N(Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)C[C@H]1CCCO1 587197737 UYXHEXZEROEHMX-QGZVFWFLSA-N 437.544 4.310 0 1 IIAF O=C(N[C@@H](Cc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)C(=O)O)OCc1ccccc1 587201706 BLDNZTYJAPAABN-HNNXBMFYSA-N 441.793 4.157 0 1 IIAF COc1cc2c(cc1OC)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)[C@@H](N=O)C2 587335642 KVRGTSWTWNTTEO-ARNLJNQMSA-N 449.434 4.494 0 1 IIAF NC(=O)c1cc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c[nH]1 587343075 ABUMILWYGUGQGT-OZXSUGGESA-N 442.446 4.261 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1sccc1NC(=O)c1ccccc1C(=O)O)[C@@H](C2)C3=O 587452929 QHBFXUSLZJBZEF-FYSMJZIKSA-N 449.484 4.370 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(OC(F)(F)F)cccc12 587556948 PNMHNGKRTFVEIX-HRAATJIYSA-N 443.333 4.100 0 1 IIAF CC[C@H](C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)n1cc(Cl)cn1 587655453 HROXNBFFRPPPAR-GOSISDBHSA-N 428.826 4.483 0 1 IIAF COc1ccc([C@@]2(CCC(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F 587723982 CXCBWKQGBUSTAH-PRWKNARSSA-N 440.284 4.379 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CSc2nnnn2-c2ccccc2)N1 587848534 XEWISGVHIIQTPW-BUXKBTBVSA-N 448.365 4.106 0 1 IIAF CCCCC[C@@]1(c2ccc(C3OCCO3)s2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963548507 FZQNUJNGERBMTE-GAJHUEQPSA-N 431.554 4.230 0 1 IIAF COc1ccccc1/C=C(/c1cc(Br)cc(Br)c1)c1nn[nH]n1 1857551250 RJRSWTSQHNQBCE-ZSOIEALJSA-N 436.107 4.322 0 1 IIAF Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2F)n(Cc2csc(N3CCCCC3)n2)c1 1857564876 MWURIZQYAUMYMQ-UHFFFAOYSA-N 442.516 4.381 0 1 IIAF NCc1c(S(=O)(=O)C(F)F)ccc(Oc2cc(F)cc(Cl)c2)c1Br 1857633572 KTDASQYKLHNZQX-UHFFFAOYSA-N 444.656 4.489 0 1 IIAF CCOC(=O)C1=C[C@@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F 34131382 AWXXJDGHPKRGDW-VXKWHMMOSA-N 431.529 4.394 0 3 IIAF O=C(Nc1ccc(F)cc1)[C@H](c1cc2ccccc2o1)N1CCN(C(=O)c2ccco2)CC1 95569724 AEKWPCQQZMNXJK-QHCPKHFHSA-N 447.466 4.303 0 3 IIAF COC(=O)C1=C(C)N(C)C(NCc2ccc(OC)cc2)=N[C@H]1c1ccc(C(F)(F)F)cc1 199424379 IWIPTJBSKJGBMW-FQEVSTJZSA-N 447.457 4.293 0 3 IIAF Cc1cc2nc(N3CCC(N[C@@H](C)c4nc(-c5ccccn5)no4)CC3)nc(C)c2cc1C 11995740 YTLSHGNGHIGPGE-SFHVURJKSA-N 443.555 4.320 0 1 IIAF C[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4c(F)cccc4Cl)nc3C2)C1 12056914 KHEKGYXQJFHRQB-NEPJUHHUSA-N 449.935 4.192 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I 13736696 NHXMCNVSIJECMD-UNSMHXHVSA-N 445.728 4.398 0 1 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc(F)ccc1C(=O)O 13832842 MJFUGUNPGFBNRJ-UHFFFAOYSA-N 432.459 4.183 0 1 IIAF CCc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3nccnc3c2)n1 28656343 NFDNPZTYIYIFPB-UHFFFAOYSA-N 449.518 4.355 0 1 IIAF COc1cc2cc(-c3ccc(CN(CCO)Cc4ccccc4)cc3)c(=O)oc2cc1OC 28710696 VFAABMDLNHZKGL-UHFFFAOYSA-N 445.515 4.472 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C/C=C/I 36177087 NHXMCNVSIJECMD-LEDXISONSA-N 445.728 4.398 0 1 IIAF Cc1cccc(-c2ccccc2)c1Nc1nc(N(C)Cc2ccc3c(c2)CCO3)[nH]c(=O)n1 64528275 MCVZDSBUIGAXFL-UHFFFAOYSA-N 439.519 4.455 0 1 IIAF CCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)c(Cl)c2)C1=O 66099379 IGVWGAIUCZQZHY-WIYYLYMNSA-N 428.319 4.180 0 1 IIAF CCCNC(=O)CCCCc1nc(-c2nc(C)cs2)c(-c2ccc3c(c2)OCO3)[nH]1 73294498 RONQOHXMQYEDIA-UHFFFAOYSA-N 426.542 4.476 0 1 IIAF O=C1CCCN1CCCn1c(-c2cccs2)nc2c(NCc3cccs3)ncnc21 82190558 VBECMZDTPMODHH-UHFFFAOYSA-N 438.582 4.241 0 1 IIAF CCOc1ccc2cc(-c3nn(CCC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1 84672320 VMJDTDAOGXXLRF-UHFFFAOYSA-N 430.556 4.359 0 1 IIAF COc1ccc([C@H](CC(=O)N2C[C@@H](C)C[C@@H](C)C2)c2c(O)cc(OC)cc2OC)cc1 95585419 GOUYMHDDFNCEJM-FVJLSDCUSA-N 427.541 4.445 0 1 IIAF C/C=C(/C)C(=O)OC(C)(C)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1OC(=O)[C@H](C)CC 95620740 OQNKRWQPITVLBZ-QWELPJECSA-N 428.481 4.472 0 1 IIAF in-man C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)NN1C(=O)CS[C@H]1c1ccncc1 103187917 RDWPUQNWCVJXGL-XLFHBGCDSA-N 446.743 4.115 0 1 IIAF Cc1ccc(-n2[nH]c(C(C)(C)C)c/c2=N/C(=O)Nc2cc(COc3cccnc3)n[nH]2)cc1 103527137 OGYYVRWSDKOCHJ-QYQHSDTDSA-N 445.527 4.241 0 1 IIAF in-vitro Cc1c(-c2cn(CC(F)(F)F)c(=O)c3c2CCCC3)c2cc(F)ccc2n1CC(=O)O 117015605 MVHNHPNYTVNDAL-UHFFFAOYSA-N 436.405 4.443 0 1 IIAF COC(=O)CNC(=O)C1(c2ccc(-c3ccc(CCN4CCC[C@H]4C)cc3)cc2)CCCC1 144788029 FIZIVORSAICWCM-OAQYLSRUSA-N 448.607 4.481 0 1 IIAF C[C@H]1CN(CC[C@@H](O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2 169345327 CUMQLDOZEJSPSW-MGPUTAFESA-N 428.529 4.403 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 473245329 YYJJRJRGMCXSAI-CQSIOLINSA-N 428.573 4.090 0 1 IIAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccnc(Br)c3[nH]2)cs1 587019757 VQVMXRCTKDTIHI-UHFFFAOYSA-N 429.303 4.412 0 1 IIAF COc1cc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2cc1OC 587230230 BHMYPMNQCCTPKS-UHFFFAOYSA-N 432.480 4.469 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2c(Cl)ccc(F)c2Cl)CC(=O)c2cc(C)cc(N)c2O1 587381632 KPFGREYSZMWLOJ-HXUWFJFHSA-N 440.254 4.016 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(Cn3cc(C(=O)O)cn3)c1)CC2=O 587476223 QJGMEANBKHIEBJ-QFIPXVFZSA-N 436.464 4.003 0 1 IIAF CC(C)(C)OC(=O)N1CC2(CC([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C2)C1 587594176 LXEBVFKMIBUKOC-KNQAVFIVSA-N 437.492 4.370 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 587721406 PYOGUIDUHCFDMR-QPFGOUBPSA-N 445.210 4.217 0 1 IIAF CC(=O)Nc1cccc([C@@]2(/C=C/N(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587742320 QQNXHZJUUFVKLR-UMLCXOSOSA-N 446.364 4.400 0 1 IIAF COCCOCCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587796417 SSWFZMZESKGSLM-SZNDQCEHSA-N 438.337 4.254 0 1 IIAF CCOC(=O)C[C@@]1(COc2ccc(C)cc2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962558981 AYZRFZUHRMSSDJ-AVRWGWEMSA-N 427.541 4.116 0 1 IIAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21C(CCC(=O)O)=COc2ccc(Cl)cc21 963605561 GHNMWLQETFJOPV-JCQPUDPBSA-N 429.900 4.276 0 1 IIAF CCC(=O)N1CCN([C@H](CC)c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)[C@H](C)C1 1772576170 RUNQMEGWILLSTQ-AUSIDOKSSA-N 432.568 4.088 0 1 IIAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCOc3cnc4ccccc4n3)c2)c1 1772627178 PHLDAHHMNAPBQI-UHFFFAOYSA-N 440.463 4.121 0 1 IIAF Nc1c(C(c2ccccc2F)c2c(N)c3ccccc3oc2=O)c(=O)oc2ccccc12 1857610369 WLYGSGXVRAOIIH-UHFFFAOYSA-N 428.419 4.383 0 1 IIAF CCc1cc(CNC(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)on1 12432486 XSXYMMFEWXWDQA-UHFFFAOYSA-N 433.552 4.253 0 3 IIAF COc1ccc([C@H](NC(=O)C2CCN(CCc3ccccc3)CC2)c2ccccn2)cc1 61895697 OVJFMMXTEHWPAG-SANMLTNESA-N 429.564 4.251 0 3 IIAF CC(C)C[C@H](NC(C)(C)C(=O)NC1CCCCC1)C(=O)NCCc1c[nH]c2ccccc12 205715076 WTZPRCNVOVFMJS-QHCPKHFHSA-N 440.632 4.058 0 3 IIAF CC(C)[C@H](CO)Nc1nc(Nc2ccc(Br)cc2)c2ncn(C(C)C)c2n1 26401739 PWCWEQRVIQWHKC-HNNXBMFYSA-N 433.354 4.342 0 1 IIAF CCC1(CC)CC(=O)N(CCCCN2CCN(c3nsc4ccccc34)CC2)C(=O)C1 27193276 WZYPWDYYXNYUJC-UHFFFAOYSA-N 442.629 4.154 0 1 IIAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)Cc1csc3ccccc13)CC2 28011159 KRXTXZZIQBGTHV-UHFFFAOYSA-N 438.593 4.368 0 1 IIAF O=C(O)c1ccc(CCCN2C(=O)CC[C@H]2CC[C@H](O)Cc2cccc(Cl)c2)cc1 36160131 APXHYSJSTXRVDF-YADHBBJMSA-N 429.944 4.346 0 1 IIAF Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cccc2n1 40892489 GIQHYUIXZZZJQF-HXUWFJFHSA-N 444.579 4.042 0 1 IIAF NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(OC(F)(F)F)cc3)sc12 64560329 WVGYTBUQEBIZLW-LBPRGKRZSA-N 436.459 4.125 0 1 IIAF O=C(NN1C(=O)CS[C@@H]1c1ccccc1Cl)c1cc(-c2ccc(Cl)cc2)n[nH]1 84690116 BSADIEYFXYIFGY-LJQANCHMSA-N 433.320 4.303 0 1 IIAF Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1 96270512 IMFBZKHCNXKKLP-UHFFFAOYSA-N 446.528 4.367 0 1 IIAF c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4C[C@@H]5CC[C@H](C4)O5)cc3)c2n1 147623424 UBDJWLDNVBIAMQ-OYRHEFFESA-N 437.507 4.384 0 1 IIAF COc1ccc2c3c1O[C@@H]1C=C([C@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 169334695 GVQYWTYGEXPKAL-DLMXTJDTSA-N 431.576 4.284 0 1 IIAF O=C(O[C@@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1 169352597 YNQKQNLALVYYHR-NRFANRHFSA-N 428.895 4.376 0 1 IIAF CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3CC3)cn1)C2 209673468 GMAKZVIRSULZRG-UHFFFAOYSA-N 429.561 4.170 0 1 IIAF COc1cc(Nc2nc3n(n2)[C@@H](C)CC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1 299823949 CJXDCAHFYNJPTI-KRWDZBQOSA-N 443.511 4.022 0 1 IIAF O=[S@](CCCc1nc2ccc(Br)nc2[nH]1)c1ccc(Br)cc1 586958532 FXQGXZAKLAMYRR-JOCHJYFZSA-N 443.164 4.223 0 1 IIAF CC1=C(c2ccc3nc(-c4csc(-c5ccc6c(c5)CCO6)n4)[nH]c3c2)NNC(=O)C1 587017833 QSXGZJUPUXRBTN-UHFFFAOYSA-N 429.505 4.044 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4csc5c4CCOC5)[nH]c3c2)cc1 587031185 BORJAELKFSWTAJ-UHFFFAOYSA-N 441.534 4.174 0 1 IIAF Fc1cc(Br)c2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2c1 587118293 LBAOSKUXSWGPPF-UHFFFAOYSA-N 430.159 4.383 0 1 IIAF O=C(/C=C/c1nc2c(Br)cnc(Br)c2[nH]1)Nc1ccc(F)cc1 587166983 LVDCTJOMMAFUNT-AATRIKPKSA-N 440.070 4.274 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CCN(Cc3ccccc3)C(=O)C2)[C@H]1c1ccc(F)cc1 587342357 DLAXRKMEENOTTE-AHWVRZQESA-N 431.463 4.452 0 1 IIAF COc1cc2c3c(c1)O[C@@](CS(=O)(=O)c1ccc(Cl)cc1)(C(C)(C)C)[C@@H](C2)C3=O 587451519 YYGQDOKPERXAMN-HTAPYJJXSA-N 434.941 4.355 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(CN3CCSCC3)o2)N1 587854938 HMTSFFJZRACMDN-BLVKFPJESA-N 425.367 4.354 0 1 IIAF C[C@H](NC(=O)C1(N)CC1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772597151 NVFDGRXWYILSGF-XDHUDOTRSA-N 437.559 4.170 0 1 IIAF Cc1cc(Cc2ccccc2F)c(=O)n([C@@H](C)C(=O)Nc2ccc(Br)cc2)n1 1857548829 HLGKNGYSHVZTDH-AWEZNQCLSA-N 444.304 4.244 0 1 IIAF CC(=CC(=O)O)CCC1=C(C)C[C@H](O)[C@@H]2[C@]1(C)CC[C@H](OC(=O)CC(C)C)[C@@]2(C)CO 2356615290 CQTKWQDEZZEHSS-MQXBQSNKSA-N 436.589 4.251 0 1 IIAF C[C@H]1CC[C@H]([C@@](C)(O)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)NC1 2356682956 BMGBVZMEIAHUFA-JBJBHNMSSA-N 431.661 4.036 0 1 IIAF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CC(=O)NCCc1ccccn1)C2=O 13681905 HWDPYAKFMSRLKL-VEMKFCFSSA-N 432.564 4.188 0 1 IIAF O=C1NC(=O)/C(=C/c2ccc(OC[C@H](O)COc3ccc(Cl)c(Cl)c3)cc2)S1 27208862 KHHRJPJRTMSQDR-MSBCHBQFSA-N 440.304 4.136 0 1 IIAF CC[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2F)c1)C(=O)O 28569363 GJONLXVNIVHKMN-CYBMUJFWSA-N 427.394 4.436 0 1 IIAF COC(=O)n1c(-c2ccc3c(c2)C[C@@H](NS(=O)(=O)c2ccccc2)C3)cc2ccccc21 28949482 SHUFLHYMWNTOCX-NRFANRHFSA-N 446.528 4.369 0 1 IIAF Cc1cccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)c1 38147529 UYYIDOZWUDXOBN-NLJOTIRTSA-N 436.571 4.260 0 1 IIAF CCN1CCC[C@@H](N2CC[C@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)C1 73224499 IQJWKDBLIXZGGV-JIPXPUAJSA-N 446.570 4.395 0 1 IIAF CN1c2ccccc2S(=O)(=O)n2nc(-c3cccnc3Nc3ccc(Cl)cc3)nc21 82151985 XVUNCZCLIFZDLC-UHFFFAOYSA-N 438.900 4.055 0 1 IIAF CN(c1ccc([C@@](O)(c2cccs2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84690368 MEDXAXAYXXHRHQ-GOSISDBHSA-N 427.469 4.371 0 1 IIAF CCOC(=O)[C@]1(C(=O)Nc2ccccc2Cl)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 95593786 LUXJCQJRSKGJIV-JLCFBVMHSA-N 433.888 4.041 0 1 IIAF Cc1ccc(F)c(-c2cccc(C(=O)Cc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1F 96177684 DACOCWVRPSMPCK-YOMUGFJLSA-N 437.490 4.111 0 1 IIAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCc1ccccc1F 104581530 AIVCABLQMMXQNQ-NZFAKOSKSA-N 430.564 4.017 0 1 IIAF C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2ccc(C(F)(F)F)cc2)C1 116981289 LXXQIXFUWXTRJP-CYBMUJFWSA-N 447.461 4.078 0 1 IIAF CCC[C@@H](C)COc1ccc([C@H](CNC[C@H](C)N)NC(=O)[C@@H](C)c2ccccc2)cc1 145098150 GTTKLEBZPYVCSG-VWEIPLKFSA-N 425.617 4.399 0 1 IIAF CCOC(=O)CNC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 145537745 IUSMCOBDYCMLFV-SFHVURJKSA-N 438.505 4.295 0 1 IIAF CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1cccc([N+](=O)[O-])c1)CC(C)(C)CC3 206149701 CJOKBSAEXRAEIR-LJQANCHMSA-N 436.512 4.481 0 1 IIAF C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1[C@H](C)c1cccc(C(F)(F)F)c1Cl 220987616 PQOXZIZSUXLDCI-WDEREUQCSA-N 436.825 4.013 0 1 IIAF COc1cc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2cc1F 586963341 IESIHBBORFKVAT-UHFFFAOYSA-N 445.907 4.495 0 1 IIAF CCCn1cnc2cc(-c3nc4ccc(S(C)(=O)=O)cc4[nH]3)cc(Br)c21 587005415 VQDYJVPNZAUPFR-UHFFFAOYSA-N 433.331 4.156 0 1 IIAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cn1cc(Br)cn1 587373274 STOQXEKYBYDCRM-FQEVSTJZSA-N 442.313 4.300 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cccc(NC(=O)[C@@H]4CCCC[C@@H]4C(=O)O)c1)[C@@H](C2)C3=O 587433788 WPFTVYNXUURKAH-WWMMDOJLSA-N 449.503 4.188 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Br)cc1S(C)(=O)=O)CC2=O 587486222 LQIDPXDTMFTYER-QGZVFWFLSA-N 439.327 4.217 0 1 IIAF C[C@@]1(Cc2nc(=NC(=O)c3ccccc3)s[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587539375 VYBYHPXGBLNVHD-DEOSSOPVSA-N 433.533 4.058 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(C(F)(F)F)cc12 587544046 DJQGDNRXWBMIMJ-LAUBAEHRSA-N 427.334 4.220 0 1 IIAF CCOC(=O)C1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2O1 587611543 SRSQUAGOYWBXOT-OFVILXPXSA-N 430.412 4.089 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OC(F)(F)C(=O)O)cc2)N1 587723031 UUXWHXAMSIEITJ-XXFAHNHDSA-N 430.220 4.268 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cc4c(cc3nc2O)OCO4)N1 587778380 MQHLDXMKMFLPCQ-HOGDKLEQSA-N 431.261 4.194 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3(CCNCC3)Oc3ccccc32)N1 587799558 XWADUNGNIWFLRD-PEBXRYMYSA-N 431.349 4.271 0 1 IIAF COc1cc2c(cc1OC)[C@@H](c1ccc(OC(=O)c3ccncc3)c(OC)c1)N(C)[C@@H](C)C2 962628085 GSLMAGKVQGBJLG-IVCQMTBJSA-N 448.519 4.292 0 1 IIAF Cc1ccncc1[C@]1(c2cccc(F)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962656223 ABBYPKAUIIUMAE-SVBPBHIXSA-N 441.506 4.468 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cccc(OC(=O)c3ccccc3Cl)c1)NCC2 962931577 OFSUYAGEQRPCLT-QHCPKHFHSA-N 434.923 4.496 0 1 IIAF O=C([C@@H]1CCCN(c2ccc3nc(C4(Cc5ccccc5)CC4)[nH]c3n2)C1)N1CCCC1 1772633869 KKPVDOUKJIHRSE-HXUWFJFHSA-N 429.568 4.071 0 1 IIAF O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1 1772634807 YMIKXPUNLGDUTH-UHFFFAOYSA-N 426.480 4.172 0 1 IIAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2C[C@@H]3OC(=O)C(C)=C3[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]1C 2356668906 GNUFDZISEWLEOG-FMNKIZOUSA-N 430.541 4.440 0 1 IIAF O=C(NCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 13559279 DEEZRURXLJCASJ-DEOSSOPVSA-N 439.471 4.072 0 1 IIAF O=C(OCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 13559283 BSLYOZMGLNSOKO-DEOSSOPVSA-N 440.455 4.499 0 1 IIAF CC(C)CCNC(=O)c1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1 28655335 VVRXTWRWBQJHOU-UHFFFAOYSA-N 436.478 4.319 0 1 IIAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccn3)cc2)CC1 28711317 BQTAJAHHYFXDDH-UHFFFAOYSA-N 444.579 4.089 0 1 IIAF COc1ccc2cc(C(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)c(=O)oc2c1 49050844 BNPHOTHCUZTTON-UHFFFAOYSA-N 449.484 4.142 0 1 IIAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCCCC2)nn1 70463225 CNJCQTRHYGOMQC-OAHLLOKOSA-N 442.457 4.332 0 1 IIAF C=Cc1ccccc1Cn1nc(C)c(CN(C)C[C@@H](O)COc2ccc(OCC)cc2)c1C 72181699 QNELBWWOJJNNKD-XMMPIXPASA-N 449.595 4.462 0 1 IIAF COc1cc2nc(N3CCCN(C)CC3)nc(NCc3ccccc3Cl)c2cc1OC 82132144 ZNBKLRRVUZDOFP-UHFFFAOYSA-N 441.963 4.054 0 1 IIAF CCC[C@@H](O)CC(=O)CCc1ccc(O)c(OCc2cc3ccc(O)cc3cc2CO)c1 85597490 CKMVZELNJDVYNR-JOCHJYFZSA-N 438.520 4.375 0 1 IIAF biogenic,in-vitro Fc1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5o4)CC3)o2)cc1 103200159 QILYXFORTHTCRI-UHFFFAOYSA-N 439.516 4.321 0 1 IIAF CC(=O)N1CCc2oc3c(Cl)cc(S(=O)(=O)c4cn(C)c5ccccc45)cc3c2C1 147586766 FBAVLYLBUZOHPX-UHFFFAOYSA-N 442.924 4.315 0 1 IIAF COc1cc2nc(N3CCCCC3)nc(N[C@H]3CCN(Cc4ccccc4)C3)c2cc1OC 149530045 RZTRAYIAYIFRDI-FQEVSTJZSA-N 447.583 4.324 0 1 IIAF CN(C)c1ccc(CCNC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc1 166513220 QETWVYPXNPMNHN-UHFFFAOYSA-N 428.536 4.273 0 1 IIAF COc1ccc(CN2CCN([C@@H](c3ccc(OC)cc3)[C@H](O)c3ccccc3)CC2)cc1 169331413 WHOFKIKFAUGCCF-RRPNLBNLSA-N 432.564 4.296 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299874125 AWCBUNNTSMNMMP-MAODMQOUSA-N 437.943 4.230 0 1 IIAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(SC)cc1 299881890 OUUYOVBJHCIPIH-TYXHBMPASA-N 429.538 4.425 0 1 IIAF CCOC(=O)c1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1 586958573 GQTZCDIDMVFBQW-SANMLTNESA-N 435.343 4.243 0 1 IIAF CN(C)/C=C1\CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515846 WGELRAIOEMWOIJ-DYHBGCKMSA-N 426.557 4.356 0 1 IIAF O=C(c1ccccc1Br)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587539406 IJZVIOCFAQJVOJ-UWJYYQICSA-N 425.234 4.368 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCC(=O)N2CCCC2)cc1 587596674 SLEXMSDVOCPRSG-BVAGGSTKSA-N 445.471 4.096 0 1 IIAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)Nc1ccc2c(c1)OCO2 587658470 RKIOOXWZVGXZPC-UHFFFAOYSA-N 437.427 4.316 0 1 IIAF COc1ccc(N/C=C(/[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)[N+](=O)[O-])cc1 587745384 JOHSQGMBAIHLFH-SSTBABONSA-N 436.281 4.402 0 1 IIAF Cc1cc(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cncn1 587757239 GLOWSVSPDCOLAO-SZNDQCEHSA-N 429.337 4.468 0 1 IIAF COc1ccc(NCC[C@]2(c3ccc4c(c3)OCO4)NCCc3c2c(C(C)C)nn3C)cc1 962915692 AWBGYDPBCOXEJY-AREMUKBSSA-N 448.567 4.172 0 1 IIAF O=C(CSC[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cc(F)ccc21)c1ccccc1 962917385 GHVAOKYCOQRRIT-DHLKQENFSA-N 435.520 4.284 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C2CC2)([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 962957294 SYIZCYHFKFXDBV-IUBQTAPSSA-N 425.573 4.333 0 1 IIAF C[C@]1([C@H](N=O)C(=O)Nc2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962960573 SMOMOPORLZBPGU-CTNGQTDRSA-N 447.457 4.346 0 1 IIAF C[C@H]1C[C@@H](C)N(Cc2ccccc2)C[C@@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962976828 OOWCSDULHMKSNW-WTKDAVDTSA-N 434.914 4.343 0 1 IIAF Cc1cnccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)c1 1772619792 CXCPUILNYFXJTN-XMMPIXPASA-N 442.494 4.304 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NC[C@@H]1CCOC1)CC3 1772631747 LFEXCABSWQPGCF-GHTZIAJQSA-N 445.588 4.143 0 1 IIAF O=C(C[C@H]1CCNC[C@H]1Cc1cc(CSc2ccccc2)on1)NCc1ccccc1 2356822676 FXUYNVASCPKHIY-NHCUHLMSSA-N 435.593 4.442 0 1 IIAF CCCCn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1 13472366 YWIKZGGTUBVHBL-UHFFFAOYSA-N 434.435 4.317 0 1 IIAF CN(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc12 13737881 WSWFAZIJVIGXBX-UHFFFAOYSA-N 439.556 4.492 0 1 IIAF CSc1ccc(-c2csc(-c3cccc(NC(=O)CN4CCOCC4)c3)n2)cc1 16940986 XYRAKHYLKCVNRZ-UHFFFAOYSA-N 425.579 4.470 0 1 IIAF COc1ccc2[nH]cc(C3=CCN(CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)c2c1 26498910 SPGZQVBCFBJOGF-VWLOTQADSA-N 431.536 4.069 0 1 IIAF CN(Cc1ccc(F)cc1)C(=O)[C@H]1OC(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1 29130137 MPWWRVHVLPFXOF-YADHBBJMSA-N 438.430 4.396 0 1 IIAF O=C(Nc1nc(-c2ccc(O)cc2)c(Cc2ccccc2)s1)c1cc(O)c(O)c(O)c1 43177816 STRUGCOEAJDULA-UHFFFAOYSA-N 434.473 4.476 0 1 IIAF CCCOc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 59083656 LWIJOTQNQDTITE-UHFFFAOYSA-N 429.494 4.158 0 1 IIAF COc1cc2c(cc1OC)C1=NN(C(=O)Nc3ccc(F)cc3)[C@@H](c3ccncc3)[C@H]1C2 72176941 XRHIPCLSSPRMOI-CVDCTZTESA-N 432.455 4.403 0 1 IIAF CC[C@H](C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3C)C1)c1ccccc1 82196181 RYEHTYHYODLAQL-IBGZPJMESA-N 426.520 4.007 0 1 IIAF CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1)C(Nc1ncnc3sccc13)=NC2 96172475 SXLJBNAEQPLIRV-QFBILLFUSA-N 444.564 4.172 0 1 IIAF OCC1CCN(Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1 96174006 BSENSVKSTZLQGD-UHFFFAOYSA-N 438.535 4.258 0 1 IIAF CC(C)(C)C(=O)N1CCC2(CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)C2)CC1 96285153 NYRLKWGAKARKIZ-UHFFFAOYSA-N 427.467 4.478 0 1 IIAF COc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 100093699 NWZLXEWCCWAORW-BRTYFSMRSA-N 443.503 4.063 0 1 IIAF CC[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=S 103226859 XZAWBGZXRVLBTD-CZAWJFPGSA-N 425.293 4.174 0 1 IIAF C[C@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1cc(Cl)sc1-c1cnco1 103298602 ILUTZOTVEWXSCE-QMMMGPOBSA-N 444.321 4.246 0 1 IIAF O=C(O)CCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)CC1CCCCC1 117294744 SKQKHWNOUYCQFW-NUNAXRQHSA-N 442.600 4.376 0 1 IIAF O=S(=O)(NCC1CCOCC1)c1ccc(Nc2cccnc2Cl)cc1C(F)(F)F 145296761 NNJRMZZJXWBCKM-UHFFFAOYSA-N 449.882 4.202 0 1 IIAF Cc1cc(OC(F)(F)F)ccc1-c1ccc2c(c1)C(=O)N(Cc1ncccn1)CCO2 206200664 VWBUIALZVIPEEM-UHFFFAOYSA-N 429.398 4.385 0 1 IIAF COc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc[n+](Cc4cccc(F)c4)cc3)c2c1 473154487 HZYMIOCWOBIPFO-VMPITWQZSA-O 430.503 4.024 0 1 IIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cccc(OC(F)(F)F)c2[nH]1 586945940 OPPMXMKCPXHNMA-UHFFFAOYSA-N 443.428 4.262 0 1 IIAF CN(C)C(=O)c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586985713 QIJARDSHEVIVEB-IBGZPJMESA-N 427.346 4.212 0 1 IIAF CCOc1ccccc1[C@](N)(c1nc2cc(Br)c(C)nc2[nH]1)C(F)(F)F 587092352 KOZIIOQMPZWTPS-INIZCTEOSA-N 429.240 4.192 0 1 IIAF CN(CCc1nc2cnc(Cl)[nH]c-2n1)C(=O)OCC1c2ccccc2-c2ccccc21 587193620 NLVUXQOCJZDBJZ-UHFFFAOYSA-N 433.899 4.381 0 1 IIAF CC[C@@H]1C=C(C(=O)N[C@]2(C(=O)O)C[C@@H]2CC)[C@H]2Cc3c(nc4cccc5c4c3CC5)[C@@H]2C1 587214387 YUFBCFFEHSTHNO-GQZXYCSLSA-N 430.548 4.315 0 1 IIAF C[C@@]1(c2ccc(N3C(=O)C=CC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339926 GYCYIDXRVQXFAN-AHWVRZQESA-N 443.430 4.235 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(C=C(C(=O)O)Oc3cc(Br)ccc31)CC2=O 587458766 UEKRLNACLHFCOG-OAQYLSRUSA-N 445.265 4.329 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)c2ccccn2)(c2ccccn2)N1 587775056 YJTBWWNMFKVVMC-ZSEKCTLFSA-N 426.289 4.039 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)c3ccc(Cl)cc32)N1 587842489 FQOYZNBZBRYOHF-YPMLDQLKSA-N 444.753 4.197 0 1 IIAF Cc1ccc(NC(=O)CSc2nc3nncc-3c(O)n2-c2ccc(C)c(Cl)c2)cc1 618007517 XVVCUYDMOLVONF-UHFFFAOYSA-N 439.928 4.474 0 1 IIAF CCOC(=O)Nc1ccsc1[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F 962702146 LECISIWNBDOTTD-ZIAGYGMSSA-N 432.395 4.163 0 1 IIAF COc1cc2c(cc1OC)[C@](C)(C[C@@H]1CCC[C@@H](N)C1)N(C(=O)c1ccccc1N)CC2 963155389 GUUWEBFOSMAPPD-AZZGJVAJSA-N 437.584 4.107 0 1 IIAF CCC(=O)C[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795092 AZPGQLOWQURZCT-AREMUKBSSA-N 448.519 4.037 0 1 IIAF O=C(NCCn1ccnc1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772605987 HGCJEDIWRKTIKK-UHFFFAOYSA-N 427.386 4.067 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(F)cc3)C2)n1C 1772607239 XRDPJIJIWYVCKW-XMSQKQJNSA-N 427.549 4.279 0 1 IIAF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccc(F)cc3)C2=O)cc(OC)c1OC 1857599990 PQIULXRDTSBTAH-AXXDXGDFSA-N 425.456 4.097 0 1 IIAF C[C@H]1SC(=N)N[C@](C)(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)[C@H]1F 1857605069 SRRMWNUUTHJEGI-YPUWOAEVSA-N 442.438 4.287 0 1 IIAF CO[C@H]1O[C@@]2(OC)C[C@@H](OC)[C@@H](C)[C@@H]2[C@H]2[C@@H](C(C)=CCC=C(C)C)C[C@@H](OC(C)=O)[C@@H]12 2356384498 SUYNLZSLCUSGJA-SEVSLDMFSA-N 436.589 4.489 0 1 IIAF CC=C(C)C(=O)O[C@@H]1CC[C@@H]2Cc3occ(C)c3[C@H](OC(=O)C(C)C)[C@@]2(C)[C@H]1C(=O)O 2356543456 SABUZQXEYDMEFA-ZDMABFMISA-N 432.513 4.380 0 1 IIAF O=C(NC1CCCCC1)O[C@@H]1CO[C@@H]2[C@H](NCc3ccc(-c4ccccc4)cc3)CO[C@@H]12 2356857988 SOQVWVGBTLTKDO-VPBXCIAMSA-N 436.552 4.037 0 1 IIAF O=C(NCC1CCOCC1)[C@@H]1Cc2c(-c3ccccc3Oc3ccccc3)ccnc2O1 61895785 RRVDFXWJCAVDEJ-DEOSSOPVSA-N 430.504 4.387 0 3 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Cl)[C@@H]1c1cccc(Cl)c1 95569580 UTBSRMBPBHECBJ-GOSISDBHSA-N 426.321 4.229 0 3 IIAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCCN1CCCC1 4054973 BEOLMCMQDCUOCB-GGAORHGYSA-N 441.959 4.043 0 1 IIAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3ccc(Cl)cc23)cc1 29060185 LAKINFLQZJZQCE-MRXNPFEDSA-N 442.850 4.338 0 1 IIAF COc1ccccc1/N=c1\scc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)n1C 29125300 JWYVVIUDHZXIOZ-PLRJNAJWSA-N 437.443 4.407 0 1 IIAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@@H](C)Cc1ccccc1)NC(=O)OC(C)(C)C 29409251 JWORGZYGSSUPNL-MXNKGDRCSA-N 434.621 4.452 0 1 IIAF CC(C)NC(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553299 ICLLQCUGTFOMAZ-CXXPOSQYSA-N 448.654 4.202 0 1 IIAF biogenic COc1ccc(-c2nc3c(NCCc4cccc(F)c4)ncnc3n2C[C@@H]2CCCO2)cc1 82179439 HCRFRTKKOZBEIR-NRFANRHFSA-N 447.514 4.475 0 1 IIAF O=C(N[C@@H](CSCc1ccc2ccccc2c1)C(=O)O)c1cccc(-c2ccccn2)n1 84670226 LHEXAFBOQQNZQH-QHCPKHFHSA-N 443.528 4.413 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1 95579708 BIPXLWDKRNNXHX-JOCHJYFZSA-N 449.016 4.190 0 1 IIAF C[C@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)CC1CC1 95678815 XOTAGUVNSWBDBY-CUVVAGTFSA-N 436.596 4.053 0 1 IIAF Cn1nc(-c2cccc(Cl)n2)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 96167410 JVUYSGKKYHSLOG-UHFFFAOYSA-N 446.902 4.194 0 1 IIAF CN1[C@@H]2CC[C@@H]1[C@H](C(=O)OC/C=C\I)[C@H](c1ccc(Cl)cc1)C2 100864190 FKTFVZQHVASJNO-UEUGFGMWSA-N 445.728 4.398 0 1 IIAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCCN1CCOCC1 114821323 FAJVOBZBVGQKFD-UHFFFAOYSA-N 449.338 4.400 0 1 IIAF CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccc(C)c(Cl)c1)C(=O)N1CCCC1 137855067 XONDGCOKZIFMSP-INIZCTEOSA-N 444.992 4.113 0 1 IIAF C[C@@H]1C[C@H](c2c(F)cccc2OCCO)N(Cc2ccc(OC(F)(F)F)cc2)C1=O 167125526 URRXRLRRPFREAS-CXAGYDPISA-N 427.394 4.205 0 1 IIAF CN(C)CCCN1C(=O)[C@H](CCCN2CCC(c3ccccc3)CC2)C(=O)c2ccccc21 169319128 FQEYWFGBOKCUNX-RUZDIDTESA-N 447.623 4.444 0 1 IIAF COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3ccc4c(N)n[nH]c4c3)cc2)c1 299819642 AYGUUOFEZAVBDZ-UHFFFAOYSA-N 428.901 4.275 0 1 IIAF CS(=O)(=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)[nH]c2c1 587025888 IUNYASOHVSWBDD-XPGWFJOJSA-N 443.594 4.103 0 1 IIAF O=S(=O)(NCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)c1ccc(F)c(F)c1F 587134393 QYJJMRFIAQJTEI-UHFFFAOYSA-N 443.756 4.131 0 1 IIAF CCn1cc(Br)c([C@]2(/C=C/N(C)C)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587497136 KPMKZHWLSKRFQF-LEQVUBRHSA-N 444.373 4.480 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCN(C(=O)OCc1ccccc1)C2 587584599 YZNXNGVOGZBLNY-PXDATVDWSA-N 431.444 4.135 0 1 IIAF CC(=O)N/C(=C/c1ccccc1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658552 OOYORFKUEWSAOY-PXLXIMEGSA-N 427.435 4.020 0 1 IIAF O=C(c1ccn(COc2ccccc2)n1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661946 UPFIVFAQWPZTHE-UHFFFAOYSA-N 440.434 4.124 0 1 IIAF CCOC(=O)COc1cccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587789016 ARTDWKGELYJJRK-YEJXKQKISA-N 436.321 4.328 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCc2ccc(OCC(=O)O)cc2)N1 587798755 ZCZGSTUOFKXMKD-ZSEKCTLFSA-N 436.321 4.434 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(Cl)cccc2S(C)(=O)=O)N1 587847044 FMZDVGFASQJNJW-VVVCHXIZSA-N 432.742 4.269 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CSc2nnnn2-c2ccccc2)N1 587848535 XEWISGVHIIQTPW-CWTRNNRKSA-N 448.365 4.106 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(Br)nc2)N1 963169103 GWZSZTZNRYSPAQ-YGRLFVJLSA-N 435.627 4.205 0 1 IIAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](c2nc3ccccc3s2)(C(F)(F)F)N1 963228855 OKNNQFANSOHFEY-JXFKEZNVSA-N 429.423 4.249 0 1 IIAF C[C@@]1(c2ccc(I)c(C(F)(F)F)c2)NCCc2ccc(O)cc21 963329660 QIHCZISVHLBYNS-INIZCTEOSA-N 433.211 4.425 0 1 IIAF COC(=O)CSc1nc2ccccc2cc1[C@H]1N[C@H](C)Cc2c(OC)ccc(OC)c21 963606570 IIHQWLNDACGSRV-QKFKETGDSA-N 438.549 4.141 0 1 IIAF COc1cc(N(CC2CC2)c2cccc3ccccc23)cnc1C(=O)[C@@H]1C[C@H]1c1nn[nH]n1 1772598049 OKWBPOUDENMFAN-WOJBJXKFSA-N 440.507 4.291 0 1 IIAF CCN(CC)C(=O)CNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772634297 KIDGNXCQKUQFKL-UHFFFAOYSA-N 446.429 4.039 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccc(F)cc2)N=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1857554885 NRTOQQUFECNALA-KNKQGSTJSA-N 444.399 4.135 0 1 IIAF N=c1[nH]c(CC2CC2)c(-c2ccccc2Br)n1CC(=O)Nc1ccccc1 1857640752 YKHVGQQJJLXEPF-UHFFFAOYSA-N 425.330 4.316 0 1 IIAF COC(=O)C[C@@H](c1ccccc1)c1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O 2356459230 DBLDERUEFIRIRR-KRWDZBQOSA-N 432.428 4.272 0 1 IIAF CCc1nc2ccc(C(=O)NCC3CCCCC3)cn2c1N(C)C(=O)c1cccc(OC)c1 61930187 PCLOVRMYRUBPTE-UHFFFAOYSA-N 448.567 4.492 0 3 IIAF CNC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 770612 KNETXUNPBCLYQU-HXUWFJFHSA-N 427.520 4.014 0 1 IIAF Cc1cccc2[nH]c(-c3ccc(-c4ccc(NC(=O)CN5CCN(C)CC5)cc4)s3)nc12 45302045 SGCVYQBKTIOXTP-UHFFFAOYSA-N 445.592 4.453 0 1 IIAF Cc1cc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)[nH]n1 72103678 VRXSNDMOTKAISC-OAQYLSRUSA-N 443.473 4.116 0 1 IIAF COc1cc([C@@H]2SCC(=O)N2CCNc2ccnc3cc(Cl)ccc23)ccc1O 72106778 HTTAPXUKVNMLMV-NRFANRHFSA-N 429.929 4.289 0 1 IIAF CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@H](F)C4)n3)cc2)C1=O 72123564 PJQIWZIEDVJZJS-NRFANRHFSA-N 438.547 4.103 0 1 IIAF CC(C)[C@@H]1Cn2c(c(NCc3cc4ccccc4o3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206321 VEYLNXPMRRFCDL-FQEVSTJZSA-N 448.498 4.006 0 1 IIAF NCCCNC(=O)C(CN)(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1 95577769 KBMHMLHOQDKGAK-UHFFFAOYSA-N 425.576 4.188 0 1 IIAF COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCCN2CCCCC2)cc1 96935161 CTEHHBOBZOCAIT-VPUSJEBWSA-N 447.579 4.430 0 1 IIAF CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)c(C)c1 110765122 LXCQVSBHUXSNQV-FCHUYYIVSA-N 432.451 4.084 0 1 IIAF O=C(O)c1cccnc1SCc1nc2cc(Br)c(Br)cc2[nH]1 586967403 VVWGFECKSPGKMR-UHFFFAOYSA-N 443.120 4.473 0 1 IIAF COC(=O)c1cc(Br)c2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc2c1 587040292 GVQNWPVOWQNUPN-JKSUJKDBSA-N 432.343 4.058 0 1 IIAF CC(C)(C)OC(=O)N[C@H](c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)C1CCCC1 587226447 QHURUOWZMQETPH-INIZCTEOSA-N 438.532 4.378 0 1 IIAF COC(=O)C(=O)C[C@@]1(c2cccc(OC(F)F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587504791 KCQZWOXVDYPBEP-XMMPIXPASA-N 444.430 4.160 0 1 IIAF C[C@@]1(CC(=O)Nc2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570727 XJVYHOKHYAKYHU-OFNKIYASSA-N 425.387 4.420 0 1 IIAF CCOC(=O)COc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587596750 RSENUPWICAWAOS-RDGATRHJSA-N 434.444 4.211 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3nc(C)cs3)c(=O)c3ccccc23)c(O)c1 587670081 NHHAQRQXFOCPQZ-UHFFFAOYSA-N 448.548 4.263 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/N(C)C)([C@@H](C)Oc2cccnc2)N1 587742096 PZSGIPHTBRGDQI-XGANBSLISA-N 434.353 4.256 0 1 IIAF CC(C)NC(=O)C[C@@H]1c2nc(-c3ccsc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 2356521694 ICLLQCUGTFOMAZ-LODGLMTHSA-N 448.654 4.202 0 1 IIAF COc1cc(C[C@@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)cc2c1OCO2 2356665937 GWZDZIFPYFLHJK-ZUOKHONESA-N 426.387 4.002 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4208395 XUYXOBNCLOSQNT-ONTIZHBOSA-N 440.952 4.213 0 1 IIAF COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1c(F)cccc1Cl 4297002 GMAOSMRMWBPKHG-IEBWSBKVSA-N 425.287 4.377 0 1 IIAF O=C(O)C[C@](O)(CSCCCCCCc1ccccc1Cc1ccccc1)C(=O)O 13758308 QPLDUSVASGSHTH-DEOSSOPVSA-N 430.566 4.404 0 1 IIAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@H](C2)N(CC2CC2)CC[C@]341 26001930 NYZTYOCWQZDJNH-OIIPXEDWSA-N 443.587 4.469 0 1 IIAF CCC(CC)[C@@H](NS(=O)(=O)c1ccc(Cl)s1)c1ncnn1Cc1ccccc1 45286155 ROQPSDYPKJRIDL-GOSISDBHSA-N 439.006 4.497 0 1 IIAF OCCN1CCN(CC/C=C2/c3ccccc3S[C@@H]3C=CC(C(F)(F)F)=C[C@H]23)CC1 64622553 DTTVNHWDONBIKE-FORYIFRASA-N 436.543 4.219 0 1 IIAF world COC(=O)C1=C(C)N(CC2CC2)C(N(C)Cc2ccc(OC)cc2)=N[C@@H]1c1ccccc1 66129087 HYVKRKLEEAJHGS-XMMPIXPASA-N 433.552 4.397 0 1 IIAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)nc2N1 71330126 PLKOFQSGOPKBMP-UHFFFAOYSA-N 448.542 4.240 0 1 IIAF Cc1ccc(NS(=O)(=O)c2cc(Br)cc3c2NC(=O)CC3)cc1Cl 73157159 OTWIXBMQNQJFDD-UHFFFAOYSA-N 429.723 4.096 0 1 IIAF CCCCNC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072186 LMYXLTHPVHDHHN-UHFFFAOYSA-N 437.340 4.025 0 1 IIAF COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NCC(C)C)c2cc1OC 82128653 TXHQTFYQVZQFFT-UHFFFAOYSA-N 427.593 4.170 0 1 IIAF COc1ncccc1[C@@H]1[C@@H](C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695858 QCWKXUNELBCBBI-FGZHOGPDSA-N 432.476 4.239 0 1 IIAF Cc1c(NS(=O)(=O)c2ccc(-c3ccccc3CN(C)C)cc2)c(CC(C)C)nn1C 199938841 DDBJZLLZHMCDNB-UHFFFAOYSA-N 440.613 4.456 0 1 IIAF Cc1c(NS(=O)(=O)c2ccc(-c3ccc4c(c3)CNCC4)cc2)c(CC(C)C)nn1C 199945675 FSQFLTMLOZTAHB-UHFFFAOYSA-N 438.597 4.041 0 1 IIAF C[C@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCc2cc(C(N)=O)ccc21 224635955 IEEIKXULGHBDHP-SSOJOUAXSA-N 433.527 4.250 0 1 IIAF N=C(NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O)NCC1CCC1 299831359 JDDZRCYFVNXJKS-UHFFFAOYSA-N 449.688 4.131 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299882444 PTQBPXNXFFXWON-URLVKDPJSA-N 442.943 4.250 0 1 IIAF O=C(c1ccccc1)c1ccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c2c1 586922646 QTVDISNJHATFDQ-UHFFFAOYSA-N 430.529 4.299 0 1 IIAF COc1cc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2cc1F 586935545 ISAZUJQPRMWEOZ-OAHLLOKOSA-N 437.562 4.100 0 1 IIAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cccc(I)c4[nH]3)cc2N1 587124143 LWAHWJFRVBNWOB-RDDDGLTNSA-N 447.202 4.339 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(I)cnc2[nH]1)C(C)(C)C 587205458 RGXMBMRQDJDZHB-GFCCVEGCSA-N 444.317 4.044 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C(=O)CN3CCC(C(F)(F)F)CC3)c[nH]1)O2 587383160 REJFKVCZIVWASR-HXUWFJFHSA-N 435.446 4.069 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(Br)ccc1OCC(=O)O)CC2=O 587457983 OXUXTVOZWKRLBH-OAQYLSRUSA-N 449.297 4.451 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)N(CC1CCC1)c1ccccc12 587585667 FTPMYJKFCHKQLP-NVQXNPDNSA-N 427.456 4.396 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/C(=O)O)(c2ccc(F)c(F)c2)N1 587725310 PDCCMNRSRDQESP-NSEXXYHESA-N 426.232 4.285 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]32)N1 587770714 DOMWDNYHZMWBFE-WTUCTOFVSA-N 425.342 4.276 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC23CN(C(=O)OC(C)(C)C)C3)N1 587775450 SKFPCCZJRUVEII-YUNKPMOVSA-N 425.342 4.349 0 1 IIAF CCOC(=O)COc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587789994 DPKGKHFPTNYAFH-ASSNKEHSSA-N 436.321 4.328 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](O)C=C2CCCCCCC(=O)O)N1 587829178 WIIMVINUSXOHPA-QTPGKHNVSA-N 440.353 4.434 0 1 IIAF CCCS(=O)(=O)c1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587845972 CHAJPQJEDCBPDP-BUXKBTBVSA-N 426.351 4.396 0 1 IIAF CC(C)S(=O)(=O)c1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587850084 OYCQVZJXVZOTAX-CWTRNNRKSA-N 426.351 4.394 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2csc(-c3ccc(OCC(F)(F)F)nc3)n2)cc1 587923831 QSNHACRBUKYUQI-UHFFFAOYSA-N 429.445 4.185 0 1 IIAF COc1ccc(CC[C@H]2CCCCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC 653795628 HNHDYWKKLRPPTA-HXUWFJFHSA-N 434.540 4.220 0 1 IIAF COc1ccc2c(c1OC)[C@@]1(CCc3cc(I)ccc31)N(C)[C@@H](C)C2 962570081 HPVMRTAHACTWAR-ZSEKCTLFSA-N 449.332 4.375 0 1 IIAF CC(=O)c1ccc2c(c1)[C@@H](c1c(C)c(C)n(C)c1C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628919 HVAQPLMDXUKHMV-UNMCSNQZSA-N 440.540 4.489 0 1 IIAF CC(C)(C)N1C(=O)C[C@]2(C[C@H]1c1ccc(Cl)cc1)N[C@H](C(=O)O)Cc1cc(F)ccc12 962918612 IVNJCBVZCBELQS-SKPFHBQLSA-N 444.934 4.436 0 1 IIAF CCOC(=O)C1=C(C(F)F)OC(C(F)F)=C[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963114616 WAMNOINRTDWRAN-QKVFXAPYSA-N 429.385 4.303 0 1 IIAF CCC(=O)N1CCN([C@@H](CC)c2nc3ccccc3c(=O)n2-c2ccc(C)cc2)[C@@H](C)C1 1772576171 RUNQMEGWILLSTQ-CVDCTZTESA-N 432.568 4.088 0 1 IIAF COc1ccc(CCNc2c(C)nc3c(N4CCOCC4)nccn23)c(-c2ccccc2)c1 1772604067 CLWQGFRIAHPLIW-UHFFFAOYSA-N 443.551 4.205 0 1 IIAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1)c1ccccc1 2356369365 RMKCDIFQRQVYHS-PVHODMMVSA-N 431.624 4.082 0 1 IIAF CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@@H](C)[C@@]23CCC(C(=O)O)=C3C1 2356446882 ROWZXOYQHRRAQS-DCMQEXTISA-N 440.632 4.106 0 1 IIAF CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(N)=O)ccc2O1 758503 FKDMEIAZYUIDEI-IRLDBZIGSA-N 436.552 4.028 0 1 IIAF CCCCN1CC(=O)N2C[C@@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2138914 YZWZGQFRLKJMDI-AFMDSPMNSA-N 431.536 4.008 0 1 IIAF biogenic CCOC(=O)CCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2 13560474 RILULYVJZUCETM-UHFFFAOYSA-N 436.593 4.091 0 1 IIAF O=C(c1ccc(Cl)c(Cl)c1)N1CC=C(CNCc2cccc(-n3cccn3)n2)CC1 13797284 YRORIMQUZRKBBX-UHFFFAOYSA-N 442.350 4.136 0 1 IIAF COc1cc2c(c(OC)c1OC)-c1ccc(C(C)(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 13826218 OECPDGWFTNVUEY-IBGZPJMESA-N 425.525 4.161 0 1 IIAF CCCC[C@H](Oc1ccccc1)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O 26985510 MOCXCBDWCDVKND-ATCUIPFESA-N 446.584 4.100 0 1 IIAF CCCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1[C@@H](Cc1ccc(O)cc1)C(=O)OC 28135702 CYRRIZADGIHBIE-IGKIAQTJSA-N 445.515 4.260 0 1 IIAF COc1cc(CCNc2ncc(-c3nnc(C4CC4)o3)c(Nc3ccccc3)n2)ccn1 40424066 CXBSBKKWBBURFT-UHFFFAOYSA-N 429.484 4.206 0 1 IIAF C[C@@H](Cc1ccc(OCCCCOc2ccccc2)cc1)NCCCN1CCOCC1 45325212 LFNIVEYIUGNFLE-QHCPKHFHSA-N 426.601 4.168 0 1 IIAF Cc1cccnc1C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 68204859 BYOPZUKUWITKOE-LJQANCHMSA-N 434.450 4.305 0 1 IIAF CN(C)CCCOc1ccc(-c2nnc3ccc(-c4cccc(C(=O)N(C)C)c4)cn23)cc1 82082592 ZRMQRTVQHYPTMG-UHFFFAOYSA-N 443.551 4.096 0 1 IIAF Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c(Cl)c(Cl)ccc32)ccn1 84604388 CCGXEMLTERTDFT-UHFFFAOYSA-N 429.263 4.027 0 1 IIAF COc1ccccc1N1CCN(CCOC(=O)CC23C[C@H]4C[C@@H](C2)C[C@](C)(C4)C3)CC1 101748356 ULSKYGFXMFRIFB-ZBDAUQGMSA-N 426.601 4.357 0 1 IIAF C=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)C1 141540827 RRYVMXZRMQEAHZ-CQSZACIVSA-N 442.878 4.340 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)N3CCCCC3)cc2)n1 142109619 YAWDWHVMGUMJCG-FXAWDEMLSA-N 437.544 4.257 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cc(F)ccc1Cl 146089895 PIVRPNIIKCRHBA-IFXJQAMLSA-N 447.938 4.316 0 1 IIAF O=C(Nc1ccc(O[C@@H]2CCCN(C(=O)C3CCCC3)C2)cc1)N1Cc2ccncc2C1 166045680 RFTDTIPBIAJBRY-HSZRJFAPSA-N 434.540 4.189 0 1 IIAF CC(=O)O[C@@H]1C[C@]2(C)CC[C@@]3(C)[C@H](OS(=O)(=O)O)C[C@H](C(C)C)[C@@H]3[C@H]2[C@@H]2C[C@@]21C 166754068 NOGTWHLKURQJQJ-SBMVPMKASA-N 428.591 4.251 0 1 IIAF CC(=O)N[C@@H](c1ccccc1)[C@H]1CCCN(C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 169369663 HRKBVOQGZXOVOY-IGKIAQTJSA-N 447.623 4.497 0 1 IIAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(Nc3ccc(F)cc3)c2cn1)c1ccc(F)cc1 210831284 LNADSYXDCJASEB-LJQANCHMSA-N 438.438 4.489 0 1 IIAF COc1ccccc1N1CCN(CCOC(=O)C[C@]23C[C@H]4C[C@H](C[C@](C)(C4)C2)C3)CC1 299809505 ULSKYGFXMFRIFB-JPRHTOOBSA-N 426.601 4.357 0 1 IIAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c2)o1 586923255 HNMIRYILVTULRX-UHFFFAOYSA-N 437.308 4.456 0 1 IIAF CN(C)S(=O)(=O)c1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1 586994588 XSWMJHVKIYOSIU-UHFFFAOYSA-N 430.485 4.069 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c1 587006805 SICVUNDGCNCKMK-UHFFFAOYSA-N 447.358 4.324 0 1 IIAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587095228 ZGTQWNCYCSNUTA-RXMQYKEDSA-N 434.134 4.354 0 1 IIAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cccnc5[nH]4)c3n2)cnn1C 587129889 NMRCLKKVZXCKOL-UHFFFAOYSA-N 434.454 4.275 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2ccnc(Br)c2[nH]1)c1ccc(F)cc1 587170749 IDFPUSJTENBRPZ-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF CCOC(=O)C[C@@]1(C2CCOCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587360997 WWNKOOUKOLMCDB-UPVQGACJSA-N 428.456 4.009 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C(=O)c1cccc(Br)c1 587540254 MBESMHWMXDLEKS-LAUBAEHRSA-N 425.234 4.368 0 1 IIAF CC[C@@]1(c2ccccc2OCC(=O)N(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569693 GYPFLPYOKZQOMK-BVAGGSTKSA-N 447.487 4.126 0 1 IIAF CN1CCN(c2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587595524 OWMZWLVSNDSCDC-ZEQKJWHPSA-N 430.504 4.021 0 1 IIAF COc1cc2c(cc1OC)[C@]1(C[C@@H](O)C1(C)C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962666911 AHKSEYAMWOHRNJ-OFNKIYASSA-N 449.469 4.407 0 1 IIAF O=Cc1cc(Br)cc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1 962713175 TVTBCZQREHXATP-HZPDHXFCSA-N 446.194 4.108 0 1 IIAF CCOC(=O)c1c(C)ccnc1-c1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962894349 IUNLALSTOXMRDO-RBBKRZOGSA-N 434.467 4.061 0 1 IIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2c1ccc(N)cc1 1772606342 YBNMPZPIVDTAMK-NRFANRHFSA-N 425.492 4.429 0 1 IIAF Cc1cccc(-n2nccn2)c1C(=O)N1CC[C@H]1c1nc(-c2cccc(Cl)c2C)no1 1772621635 HFZWPMFHMJGUPH-SFHVURJKSA-N 434.887 4.175 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)[C@@](N[C@H](CO)c1ccccc1)(c1ccccc1)C(=O)N2 1772651713 IBUUDCXUNQZUMX-SQHAQQRYSA-N 439.515 4.477 0 1 IIAF COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1sc(=O)n(C)c1-2 1911571474 DUTKHMFROMXYEH-INIZCTEOSA-N 428.897 4.143 0 1 IIAF C[C@H]1CN[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356595311 BEGKBLQBGOVHNM-RLRRQZFGSA-N 431.661 4.338 0 1 IIAF O=C(N[C@@H]1CCCCN(Cc2cccc(C(F)(F)F)c2)C1=O)c1ccc(F)c(F)c1 199412098 OLAQIDLHMXKFIK-GOSISDBHSA-N 426.385 4.295 0 3 IIAF CSCC[C@H](NC(=O)c1ccc(/C=C/n2ccnc2)cc1-c1ccccc1C)C(=O)O 1545478 VKJRLKJFWHHKFZ-FQTAANOTSA-N 435.549 4.423 0 1 IIAF CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321 8674128 PMISPNORJONCHB-SYOWRPGASA-N 438.520 4.198 0 1 IIAF COC(=O)c1ccc(NC[C@@H](O)COc2ccccc2C(=O)CCc2ccccc2)cc1 13529351 VBNFKJNDCWHXKO-JOCHJYFZSA-N 433.504 4.141 0 1 IIAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1cccc(F)c1 13609688 SEYOJLYQIAAVHG-QHCPKHFHSA-N 447.485 4.012 0 1 IIAF O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCC(c2ccccc2)CC1 26280112 RCILDDKJWKDONY-UHFFFAOYSA-N 439.559 4.362 0 1 IIAF CCCCc1nc(CO)c(Cl)n1Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1 28762413 JHDBXSIRKRNVEI-UHFFFAOYSA-N 426.900 4.349 0 1 IIAF CCCN1CCN(c2nc3c(S(=O)(=O)c4cccc5ccccc45)cccc3o2)CC1 40393383 XYXYOPRXQGBKFK-UHFFFAOYSA-N 435.549 4.346 0 1 IIAF COc1ccc(C(=O)c2ccc(CN(CCN(C)C)Cc3ccccc3)cc2)cc1OC 40424219 ZJYMHWZZRSPNMH-UHFFFAOYSA-N 432.564 4.499 0 1 IIAF CN(Cc1cn([C@@H]2CCCC[C@@H]2OC(=O)COc2ccccc2)nn1)CC1CCCCC1 82159848 ZVUCWUILNBVESF-RPWUZVMVSA-N 440.588 4.396 0 1 IIAF CSCC[C@H](Nc1nc(-c2ccc(Cl)cc2)cs1)C(=O)NC[C@H]1CCCO1 82192836 FCSMCCNFEINBIO-CVEARBPZSA-N 426.007 4.292 0 1 IIAF Cc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196146 ZENMDQFVTHLISG-UHFFFAOYSA-N 444.457 4.061 0 1 IIAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1O)OCO3)[C@@H](OC(C)=O)[C@H](C)[C@@H](C)C2 85648156 SDLRHFQILAEGGK-DCVWQXJKSA-N 444.480 4.246 0 1 IIAF O=C(NCCc1ccccc1)[C@H]1CC[C@@]23CCN(CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 101503949 GZXQLSMWBRUUDH-GHPJVDHGSA-N 444.619 4.447 0 1 IIAF COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1 103268600 ZOEBHIRPMYPPES-UHFFFAOYSA-N 448.563 4.272 0 1 IIAF O=C(O)CNc1nc2ccccc2n([C@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114710003 OBZVJUBYNSDNFQ-ACDBMABISA-N 438.572 4.174 0 1 IIAF C[C@]12CC[C@H](S(=O)(=O)O)C[C@@H]1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118915230 ZHIWICDXDMTIEM-DTPOOPBISA-N 434.598 4.073 0 1 IIAF world C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 118936785 XJZGNVBLVFOSKJ-KNINNESCSA-N 436.677 4.383 0 1 IIAF endogenous,in-man CCCS(=O)(=O)NCc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 142865119 DZHMUTRXZUQXJQ-RXVVDRJESA-N 441.424 4.423 0 1 IIAF CC(C)Oc1ccc(Nc2ccc(CCNC[C@@H](O)c3ccc(O)c(CO)c3)cc2)cc1 169351238 RPBPDPNLDMMFDY-AREMUKBSSA-N 436.552 4.281 0 1 IIAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N3CC[C@H](O)C3)no2)cc1C#N 198847941 KLLWVQBRUNAYAP-PGRDOPGGSA-N 430.508 4.116 0 1 IIAF C[C@@H](CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@@](C)(COC(=O)CCC(=O)O)CCC[C@@]12C)CC(=O)O 238742305 ROSBCOKTYCORSH-KRLAOFDFSA-N 440.577 4.259 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@]23CC[C@@](C)(C(=O)O2)[C@@]13C 238779094 DDLXTPPSPUGDIW-ZEOOXKGGSA-N 442.508 4.274 0 1 IIAF Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC/C=C/I)N3C)cc1 253780412 JYVUVBBGJVSAKX-GOOGKZTPSA-N 425.310 4.053 0 1 IIAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cccc(Br)c2[nH]1 586936307 LIGFBKDJZMDHOS-HNNXBMFYSA-N 440.388 4.098 0 1 IIAF O=C1c2ccccc2-c2cc(-c3cccc(N4CCCS4(=O)=O)c3)nc3ccc(O)c1c23 586993963 NBXWDESBGFSXIJ-UHFFFAOYSA-N 442.496 4.359 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330273 BGWBIJNKQVQNNS-HYBUGGRVSA-N 439.439 4.466 0 1 IIAF C[C@]1([C@H](N=O)C(=O)Nc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332973 GZDBPBJSRWZDSR-FJIJXJHWSA-N 434.423 4.423 0 1 IIAF CN1CC[C@H]([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587336873 AIQOMJLXGNOCDI-POGFHVCPSA-N 431.463 4.264 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN([C@@H](C(=O)O)c1ccccc1)CC2 587580031 BAAPZDJLMXWQMZ-FCHUYYIVSA-N 445.471 4.014 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H]2C[C@]3(C[C@H]2C1)Oc1ccccc1C(=O)[C@H]3C(=O)c1ccco1 587594683 NOPITBIGLKPGCO-RNMIHPJCSA-N 437.492 4.370 0 1 IIAF CCOc1ccc(-c2nn(C(=O)CCn3ccc(C)n3)c(=O)c3ccccc23)cc1OCC 587670878 VBAQYAIFAAHFBQ-UHFFFAOYSA-N 446.507 4.096 0 1 IIAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CN1CCOCC1 587774481 OEYQPIYFFYHPMF-FPTDNZKUSA-N 449.364 4.053 0 1 IIAF CC(C)[C@@]12C[C@@H](NC(=O)CF)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1 653894820 QWYHGLZOOOZXHR-RRYXBOBMSA-N 443.559 4.316 0 1 IIAF CN(C)C(=O)c1ccc([C@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1 962950204 DXDSDUHHKBUDND-QFIPXVFZSA-N 432.486 4.322 0 1 IIAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21c2ccccc2CC[C@@H]1NC(=O)OC(C)(C)C 963643495 ZWLKLNLZQBXPLE-AWCXEYNZSA-N 438.568 4.321 0 1 IIAF CCCCC(=O)O[C@@H]1CC[C@]2(C)C(CCC(C)=CC(=O)O)=C(C)C[C@H](O)[C@H]2[C@]1(C)CO 2356313412 YLWPZAKRNPPIAM-CSTDLZQWSA-N 436.589 4.396 0 1 IIAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@H](C)[C@H]2[C@@H]1O 2356376421 SRFOQZUHHOLZKN-DILCTZSCSA-N 445.579 4.054 0 1 IIAF CCCCNC(=O)[C@]1(C(=O)c2ccc(OC)cc2)CC(c2ccccc2C(F)(F)F)=NO1 203473928 XGDMUIBCNKKXGI-JOCHJYFZSA-N 448.441 4.376 0 3 IIAF COC(=O)c1cccnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1 13610254 AZIRFKLEFANUIC-UHFFFAOYSA-N 441.491 4.307 0 1 IIAF COc1c(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F 13762152 ZENLKSOEGFDYPR-UHFFFAOYSA-N 432.370 4.248 0 1 IIAF CCCC(=O)N[C@H]1CCc2cc(O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 27649111 WBIROJVEMHKQCB-INIZCTEOSA-N 429.538 4.062 0 1 IIAF NCCCCNCCCNCCCCNC(=O)N1c2ccccc2C=Cc2ccccc21 28705549 MFKXQHNKPGJTDZ-UHFFFAOYSA-N 435.616 4.107 0 1 IIAF NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CCCN(CCc2ccc3c(c2)CCO3)C1 35013285 LNGBIKCCEMPBEN-SANMLTNESA-N 440.587 4.348 0 1 IIAF CCCCN(C(=O)c1ccncc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 36184800 MVEVXGXUTFPPRQ-UHFFFAOYSA-N 427.370 4.297 0 1 IIAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)OCCC3CCCCC3)cs2)c1 82084958 AUSXBTBPOYCMNT-UHFFFAOYSA-N 432.542 4.071 0 1 IIAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874486 JUXDTGOJFVTCOU-TWJOJJKGSA-N 433.596 4.230 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@@H](CO)N3)c1 95877508 NAHSBUWEIGQZNI-NQHRYMMQSA-N 432.495 4.491 0 1 IIAF CCCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@@H]1C5 100880125 YZUKMCNAQHMHIQ-OAHAWELDSA-N 430.548 4.353 0 1 IIAF Cc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@H](C(=O)O)CC5)nc4)nc3)nc2n1 101688512 FSOJQUBDIICSFS-RHNCMZPLSA-N 429.480 4.413 0 1 IIAF Oc1cc(CC2CCN(CCc3ccc4c(c3)[C@H](O)CCO4)CC2)ccc1Br 115368511 WWMCHEJDFWDIKR-OAQYLSRUSA-N 446.385 4.468 0 1 IIAF COc1nc(-c2nc(Nc3cccc(C(F)(F)F)c3)n(C)n2)ccc1-n1cnc(C)c1 141168326 LMLLOOJWUHPETM-UHFFFAOYSA-N 429.406 4.142 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 146079471 QDKQDCHSIKNDEG-NRFANRHFSA-N 440.503 4.346 0 1 IIAF CCN1C(NCc2cccc(Cl)c2)=N[C@H](CCc2ccccc2)[C@@H](C(=O)OC)[C@@H]1C 169357516 BMYMKIJAZVZDER-WTOYTKOKSA-N 427.976 4.300 0 1 IIAF CCS(=O)(=O)c1ccc2nc([C@H](C(C)C)N(C)C(=O)OCc3ccccc3)[nH]c2c1 587198769 OHNPXZSNULWJFJ-FQEVSTJZSA-N 429.542 4.322 0 1 IIAF C[C@@]1(c2ccc(N3CCNC3=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342768 HETMCOQWMREMLK-RDGATRHJSA-N 432.451 4.335 0 1 IIAF CCOC(=O)c1[nH]c2c(c1Br)CCC[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587371845 MZGUQSIQLIWNAU-HXUWFJFHSA-N 433.302 4.042 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c1)O2 587391534 NDQIBQPDEBAETO-HXUWFJFHSA-N 426.517 4.052 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)cc1)(C(C)(C)N1CCOCC1)[C@@H](C2)C3=O 587421121 SWGRVKGREGKSNR-YADARESESA-N 427.928 4.102 0 1 IIAF Cc1nc(COc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)no1 587589263 WVTZVENNEFMSDX-QPPBQGQZSA-N 430.416 4.366 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCCN1CCCC1=O 587594941 NUHXFVXODWUSRB-BVAGGSTKSA-N 445.471 4.096 0 1 IIAF Nc1nc(C[C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cs1 587609426 BWZUVLLWWJOLIR-YKSBVNFPSA-N 430.485 4.531 0 1 IIAF COc1ccc(CNC(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587757950 VQKZFPUOIGCAJP-YEJXKQKISA-N 435.337 4.053 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1COC[C@@H]2CN(Cc2ccccc2)C1 587777036 YSADKAXRKBPTGO-ULUCGAEXSA-N 445.376 4.096 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)n1ccc(C(F)(F)F)n1 587868094 JFQXGQURILUTQS-VIFPVBQESA-N 433.312 4.089 0 1 IIAF Cc1cc(C)c(-n2cccn2)c([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1 962691269 BYCWJFFMOVNSDK-OALUTQOASA-N 433.405 4.335 0 1 IIAF CC1=C[C@@]2(c3cccc(F)c3CCN2[C@H]2CCSC2)c2cccc(F)c2N1CC(=O)O 962697011 AYQKKTKBBOJKEF-UPCLLVRISA-N 442.531 4.380 0 1 IIAF C[C@@]1(CCCCO)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963023279 SSADAVBCFOQXNI-GBXCKJPGSA-N 440.927 4.351 0 1 IIAF Cc1ccc([C@]2(CCCC(=O)O)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1Cl 963227776 GWUREGHZAPJIGD-QPPBQGQZSA-N 438.911 4.294 0 1 IIAF CCC[C@]1(CC2OCCO2)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963842253 WKDAVHGSOWYLBO-KOSHJBKYSA-N 433.545 4.390 0 1 IIAF O=C(NCc1ccccc1)[C@@H](c1ccc(O)cc1)N(C(=O)CCc1ccccc1)C1CC1 1772604208 LNQFFWBCSYDCCN-AREMUKBSSA-N 428.532 4.374 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccco1 1772645138 AAELEHAFAYIZRH-WGSAOQKQSA-N 438.597 4.390 0 1 IIAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](c1ccccc1C)C2 1857654891 OXOANPVTXNAJMJ-OAQYLSRUSA-N 449.503 4.091 0 1 IIAF CCCCN(C=O)c1c(CC)nc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cn12 61930275 OTYDXZUKZBQRLT-UHFFFAOYSA-N 431.540 4.113 0 3 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2F)[C@H]1c1ccc(Cl)c(Cl)c1 72139686 NEYKQRGXRJLFNL-SFHVURJKSA-N 444.311 4.368 0 3 IIAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4296223 BRJGHBIWYRJWGT-RRPUWOKSSA-N 438.886 4.421 0 1 IIAF COc1c(OC)c2c(c(OC)c1-c1c[nH]c3ccccc13)O[C@H]1Nc3ccccc3[C@@]21O 13462684 DKIGWCWTSWEVBG-JWQCQUIFSA-N 430.460 4.241 0 1 IIAF biogenic Nc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1 13585890 WPQXWZSBYPCXKC-UHFFFAOYSA-N 448.738 4.195 0 1 IIAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N([C@H](C)CC)CC(=O)N21 43742676 BNTTYFAVKISXRJ-HKGBXIQFSA-N 431.536 4.050 0 1 IIAF biogenic O=C1CCc2ccc(OCCCCN3CCN(c4c(F)ccc5ccccc45)CC3)nc2N1 71330185 XTIPDLJJVIOGHI-UHFFFAOYSA-N 448.542 4.240 0 1 IIAF O=C(Nc1ccccc1Cl)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccncc1 95894757 OFSCYZFDWSFVNI-ZLNRFVROSA-N 434.927 4.116 0 1 IIAF C[C@H](CO)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 140428838 KOHAQNVGTABZFS-JIGKHYTBSA-N 436.677 4.383 0 1 IIAF CN[C@@H](C)C(=O)N[C@@H]1CSc2ccccc2N(Cc2cccc(-c3ccccc3)c2)C1=O 144260718 FPZRNPBAEPRYMG-PGRDOPGGSA-N 445.588 4.085 0 1 IIAF Cc1nc([C@@](C)(CC(C)(C)C)NC(=O)c2cc(OCC(F)(F)F)c(Cl)cn2)no1 149224822 ZJEDMUQOLRYVBT-QGZVFWFLSA-N 434.846 4.449 0 1 IIAF COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](=O)(=NC#N)C3CC3)c2)n1 149774467 DAXGPJQWYKFPPW-HKBQPEDESA-N 438.488 4.041 0 1 IIAF COCCN(Cc1ccc(Cl)cc1)C(=O)[C@]1(C)CCN1C(=O)Cc1cc(C)cc(C)c1 205412917 CCNMCOMJTSDNSG-VWLOTQADSA-N 442.987 4.166 0 1 IIAF CCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)cc(N(CC)C2CCOCC2)c1C 207585807 QJVOGWFUQFOCCE-UHFFFAOYSA-N 445.991 4.143 0 1 IIAF Cn1nccc1-c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223682811 SHGDQMRPLUNIPV-SFHVURJKSA-N 441.564 4.136 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299882278 PKSYAEXNUYCFEE-YDWJEQILSA-N 442.943 4.250 0 1 IIAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc5c(c4[nH]3)CCCC5)cccc12 586941818 OQRWUVGPDOJHMT-UHFFFAOYSA-N 434.565 4.139 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@H]1c1ccccc1Cl 587062166 VARJZOQXDAOPBU-RNODOKPDSA-N 445.878 4.147 0 1 IIAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587111839 BKKHXDFNWKVNLK-LBPRGKRZSA-N 437.365 4.118 0 1 IIAF C[C@@]1(c2cc(N3CCOCC3)ccc2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342992 IURAXBOGFMBGRP-RSXGOPAZSA-N 448.494 4.224 0 1 IIAF CN(C)/C=C/[C@@]1(c2cccc3ncoc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568796 DPLSKPMPNIGWFC-ZZEMDVFJSA-N 428.444 4.466 0 1 IIAF Cc1cc(OCn2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)n2)cc(C)c1Cl 587650652 AZOAXGWWNVZXAL-UHFFFAOYSA-N 443.290 4.242 0 1 IIAF C[C@H](Oc1ccc2c(c1)OCO2)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658601 PUFUOYKKMHTFLF-AWEZNQCLSA-N 432.407 4.039 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)([C@@H]2C(=O)[C@@]3(C)CC[C@H]2C3(C)C)N1 587828789 PQVOIAFZDMAWJU-WOCQCDSCSA-N 438.337 4.044 0 1 IIAF CC1(C)CN(c2ccc3cccc(Cl)c3n2)CC[C@H]1C(=O)N[C@H]1CC[C@@H](CO)CC1 1772588686 FSHAZAGZDCHQMH-UHOSZYNNSA-N 429.992 4.408 0 1 IIAF COc1cccc(-c2cn(CCn3c(=N)sc4cc(OC(F)(F)F)ccc43)nn2)c1 1857635162 OBUQXZUCDUJJRV-UHFFFAOYSA-N 435.431 4.048 0 1 IIAF CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](CC=C3CO[C@H](O)[C@@H]32)C(C)(C)[C@@H]1OC(=O)C(C)=CCC 2356598380 OFSKLNUEVQSAIH-XFWVIKPDSA-N 446.584 4.480 0 1 IIAF Cc1ccc(CN2C(=O)[C@@H](CCOc3ccccc3CC(=O)O)Oc3ccccc32)cc1 12358465 IKZNQKWSLQAWFR-XMMPIXPASA-N 431.488 4.385 0 1 IIAF CO[C@H]1c2c(CC=C(C)C)c(C)cc(O)c2C(=O)c2c(O)cc3c(c21)C[C@@H](C(C)(C)O)O3 28638126 XIQDGAKRANNCDI-DFBJGRDBSA-N 438.520 4.270 0 1 IIAF biogenic CCC(C)(C)NC(=O)c1coc([C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 29212107 SKCVVIVPLRIUJX-ZJDLJICXSA-N 440.540 4.114 0 1 IIAF CN(C)[C@H]1CCc2c(c3ccccc3n2S(=O)(=O)c2ccc(Br)cc2)C1 60325485 JYALINAZNWGRCN-HNNXBMFYSA-N 433.371 4.060 0 1 IIAF COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 68248723 UKXDXZLFLKMLGW-GOTSBHOMSA-N 435.476 4.298 0 1 IIAF COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3Cl)C2=O)cc1 95581000 ZRLPIGUWGVCNHY-FDFHNCONSA-N 434.879 4.400 0 1 IIAF C[C@@H](NC1=CC(=O)NCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 95586294 WXHTZLXDTNQRJE-QGZVFWFLSA-N 436.519 4.490 0 1 IIAF CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(C)c(C)c4)cc3)C(=O)[C@H]2C1 101039381 XBAYUZDKJQTPTB-VXKWHMMOSA-N 431.488 4.189 0 1 IIAF COc1ccc2[nH]c(-c3ccc(-c4ccc(O[C@H]5CC[C@@H](C(=O)O)CC5)nc4)nc3)nc2n1 101688508 KHPQDMBZKHTNQR-CZIWCDLHSA-N 445.479 4.113 0 1 IIAF Cc1cc(C)n2s/c(=N\C(=O)c3c(-c4ccc(Cl)cc4Cl)noc3C)nc2n1 103182928 HKHPQXWQQBMWMP-PYCFMQQDSA-N 434.308 4.419 0 1 IIAF CCCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1C 110857420 WNKWISZWKYVYBA-DHIUTWEWSA-N 446.478 4.474 0 1 IIAF C[C@@H](NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1)c1ccccc1 141807709 UTBVFUCFJDJIFD-CYBMUJFWSA-N 434.439 4.396 0 1 IIAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CCN(C)C)c2c1C 169708358 AJYNNVZSXVVDIX-GFCCVEGCSA-N 432.521 4.388 0 1 IIAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)CCCCCCN)[C@H]1CO 205424258 LBPPYQWHEAYKPI-YMVVMYQSSA-N 439.575 4.102 0 1 IIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(F)F)c2n1 223692526 SHSLUPDLPPIZOW-UHFFFAOYSA-N 425.443 4.245 0 1 IIAF O=S(=O)(Cc1ccccc1-c1nc2cc(Br)ncc2[nH]1)c1ccccc1 586921150 DCHINIXUUCBPIW-UHFFFAOYSA-N 428.311 4.361 0 1 IIAF CN(C)C(=O)c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1 586966720 QUAJMJYZLLSEPG-UHFFFAOYSA-N 432.553 4.074 0 1 IIAF CCOc1cc(/C=C\c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc(Br)c1OC 586977293 FAEFEYVLMUKINM-PLNGDYQASA-N 444.285 4.234 0 1 IIAF COC(=O)c1ccc(COc2ccccc2[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)o1 587455100 IQJWAXVHDCHMRN-IQGLISFBSA-N 434.444 4.317 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CCCC(=O)O)(c1ccc(OC)c(OC)c1)CC2=O 587484271 XKTMYDBCKCCTOR-DEOSSOPVSA-N 428.481 4.478 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587551128 DKSODBQIEMSTAK-NFBKMPQASA-N 439.851 4.251 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(OC(F)(F)F)cc12 587557726 SOWQBHQNPPJDRT-LAUBAEHRSA-N 443.333 4.100 0 1 IIAF Cc1ncc([C@@H](CNC(=O)c2cc(F)cc(Cl)c2Cl)N2CCC(F)(F)CC2)cn1 1772588633 ASIZFIUHPKPOPQ-MRXNPFEDSA-N 447.288 4.433 0 1 IIAF O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CC1 1857551915 WNISWSYIXCWXPS-UHFFFAOYSA-N 438.480 4.181 0 1 IIAF COc1ccc(C(F)(F)F)cc1NC[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C 1857564532 VFZGRGFVYHNCKD-CRAIPNDOSA-N 428.476 4.213 0 1 IIAF CCc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(I)cc3)c2n1 1857615143 AZJAKSUKRQSSES-UHFFFAOYSA-N 435.265 4.409 0 1 IIAF Oc1ccc(C[C@@H]2CNCCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 61711136 QJGNPINIOGAPKM-GOSISDBHSA-N 432.408 4.489 0 3 IIAF COc1cc(Cn2c3ccc(NC(=O)C[C@@H](C)C(F)(F)F)cc3c(=O)n2C)ccc1F 61906247 CBVBBWCUTHGRNV-GFCCVEGCSA-N 439.409 4.063 0 3 IIAF COc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)cc(OC)c1 767438 GECUATNIVAVJAV-GGAORHGYSA-N 436.533 4.216 0 1 IIAF CC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5 28522870 BEVXSLFDRXFERL-ORZNUPDKSA-N 430.548 4.209 0 1 IIAF CC1=C(C(=O)O)[C@@H](c2ccc(OCCCOc3cccc4ccc(C)nc34)cc2)NC(=O)N1 28706663 FSLLXRRKUWSSBZ-HSZRJFAPSA-N 447.491 4.104 0 1 IIAF COc1cc(CCC[C@H]2OC(=O)NC2=O)ccc1OCc1nc(-c2ccccc2)oc1C 29322737 FYRJWULFVQRDFK-HXUWFJFHSA-N 436.464 4.195 0 1 IIAF CCCCNc1ncc(C(=O)N(CCOCC)CCOCC)c(-c2ccccc2F)n1 82151494 XSBMSPMEVVXINI-UHFFFAOYSA-N 432.540 4.010 0 1 IIAF CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21 96285842 XHJPFLSAHTYUNW-ONEGZZNKSA-N 441.894 4.009 0 1 IIAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3CCC(C)C)nc1 142232022 JYDDCTCHITXHNX-UHFFFAOYSA-N 428.540 4.481 0 1 IIAF C=C(Br)C(=O)Nc1cccc(/C=C/C(=O)Nc2ccc(OC)c(OC)c2)c1 169348580 BOAULSKZRSLLHV-JXMROGBWSA-N 431.286 4.203 0 1 IIAF Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1 169689485 ZDOJDOMDUGTWHV-PSBWJHGTSA-N 438.549 4.407 0 1 IIAF COc1ccc2c(c1)[C@]1(N=C(N)N3[C@@H](C(F)(F)F)CCC[C@@H]31)C1(CCC(OC)CC1)C2 199087600 HSZTWTGIEKWAAA-TZGBTHADSA-N 437.506 4.136 0 1 IIAF Nc1nccn2c1c(-c1ccc([C@@H](O)c3ccccc3)cc1)nc2[C@H]1CC[C@H](CO)CC1 261162701 RDJXMFGWEMDHFE-JBUDQFAYSA-N 428.536 4.326 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc4c(cc3[nH]1)OCO4)C(=O)OC2 586916398 YHLLTVHGIYHMTO-UUILKARUSA-N 436.464 4.106 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(Br)c(F)cc4[nH]3)cc12 587038419 STUDZHLSUPVLBO-QMMMGPOBSA-N 436.310 4.212 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](NC(=O)C(F)(F)F)c2ccsc21 587459466 CRPLQUURLHGJSB-ORAYPTAESA-N 425.428 4.390 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCC(=O)[C@H](C)NC(=O)OC(C)(C)C)N1 587746594 HLGMZFFZYVYYEL-SLEUVZQESA-N 443.357 4.426 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(=O)n3c4c(cccc24)CCC3)N1 587791565 MCIYUQMVOSLRMJ-QKVFXAPYSA-N 427.317 4.473 0 1 IIAF COc1ccc(Cl)c2c1NC(=O)[C@@]21c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962624560 DQUJDOSWTORZCW-NIYFSFCBSA-N 445.950 4.291 0 1 IIAF COc1ccc([C@@]2(c3ncccc3C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962977398 PHZHQPQENLFMTL-WZONZLPQSA-N 444.865 4.221 0 1 IIAF O=C1C[C@H](c2ccco2)C[C@@]2(C1)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963187337 CYLXGCVJXHLTHQ-KLRAXDNASA-N 427.806 4.283 0 1 IIAF COc1cccc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1OCc1ccc(C)cc1 963493042 UXYIWJCYUCQWDL-XUZZJYLKSA-N 433.504 4.285 0 1 IIAF Cc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-c1ncccn1 1772640030 MDEPCIQZWCYPSS-IRXDYDNUSA-N 442.445 4.024 0 1 IIAF COc1cc(OC(F)(F)F)cc(-c2ccc3c(c2)CC[C@H](CCc2nn[nH]n2)O3)c1F 1772654382 YMVZAGADFKMGQW-CYBMUJFWSA-N 438.381 4.239 0 1 IIAF COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(OC(C)C)cc3F)[C@H](C)C2)c(F)c1 1911575381 WMJSEEKCNGPSBH-HZPDHXFCSA-N 446.494 4.136 0 1 IIAF CC(C)[C@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356572097 OPELMUKUWKWTPN-KAAPHYMZSA-N 448.688 4.405 0 1 IIAF CC(C)=CCc1cccc2c1NC(=O)[C@@]21C[C@@]23CN4[C@@H](C)CCC[C@@]4(C[C@@H]2C1(C)C)C(=O)N3 2356719096 OFVLVORZFFTHHV-ITOINJQMSA-N 447.623 4.317 0 1 IIAF O=C(CC[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)NCc1ccc(F)c(F)c1 13594120 GETVXSKGUFBOGE-INIZCTEOSA-N 425.479 4.395 0 3 IIAF CCCCCNC(=O)[C@H](c1ccncc1)n1c(=O)c(-c2ccccc2)nc2ccccc21 95599040 SYPOGEMLAHWMPZ-DEOSSOPVSA-N 426.520 4.354 0 3 IIAF O=C(O)CC[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(CC(=O)O)cs1 29308711 OGPBYZWYDYTJKK-SFHVURJKSA-N 438.505 4.099 0 1 IIAF C[C@H](CC[C@@H](O)[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 40164367 NRDKNLGDNLHWHG-IYELHLJQSA-N 436.633 4.229 0 1 IIAF endogenous,in-man COc1ccc2c(c1)C[C@@H](c1nc3c(OCCN(C)C)cc(-c4ccncc4)cc3[nH]1)CO2 49070504 UKDIJCUOOMWYEL-HXUWFJFHSA-N 444.535 4.293 0 1 IIAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc3c(c2)OCO3)CC1 59126531 JCIRPZOCWWVWDA-HNNXBMFYSA-N 449.473 4.485 0 1 IIAF C[C@H]1CC[C@]2(C)N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 85648660 AZGPMTJYEKEBGD-QRSMZBNUSA-N 445.688 4.068 0 1 IIAF biogenic,in-vitro O=C(C1CCCC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO 95873189 VCQGSBPJXFZGLC-ZNZIZOMTSA-N 436.571 4.434 0 1 IIAF CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@@H]2CC[C@@H](C1)N2Cc1ccc(F)cc1 101059648 WVUZZGNQHVFNKJ-CBTBJWNGSA-N 441.934 4.326 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COC(C)(C)C2)c1ccc(C#N)cc1 146150451 MSOFFKGUJGCUGH-LAUBAEHRSA-N 448.567 4.174 0 1 IIAF CCN(CC)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc3c(c2)OCCN3)c(F)c1 224695508 QRLHSHAJRKLBCN-UHFFFAOYSA-N 441.528 4.390 0 1 IIAF Cc1nc2[nH]c(CCn3ncc4cc(Br)ccc43)nc2cc1Br 587004147 ZYZZWUBQPDYBJM-UHFFFAOYSA-N 435.123 4.384 0 1 IIAF Cc1c(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)sc2c1C(=O)N1CCC=C1N2 587028940 CFOFOECSCOMKFR-UHFFFAOYSA-N 426.811 4.175 0 1 IIAF O=C1c2ccc(O)cc2O[C@]2(CCN(Cc3ccccc3)C(=O)C2)[C@@H]1c1ccc(F)cc1 587342360 DLAXRKMEENOTTE-RSXGOPAZSA-N 431.463 4.452 0 1 IIAF COc1ccc(Br)cc1[C@]1(CCC(=O)O)CC(=O)c2cc(C)cc(N)c2O1 587378633 WKWMCXRDDYOQQS-FQEVSTJZSA-N 434.286 4.074 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(I)cc1)([C@@H]1CCCO1)O2 587386096 HZTOKZXLSORVRK-AZUAARDMSA-N 449.288 4.222 0 1 IIAF CC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(F)cc2C1 587570673 OYSBYHJUUUIHGK-RDGATRHJSA-N 433.435 4.141 0 1 IIAF COC(=O)c1cccc2c1c([C@H]1N[C@@H](C)Cc3cc(Br)c(F)cc31)cn2C 587760387 YBSJJZQWGODSIW-YBTHPKLGSA-N 431.305 4.490 0 1 IIAF Cc1cc(C)c2c(c1)[C@@]1(C=C(C(=O)O)O2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587838741 OTBGDKNCHVMSDZ-QKVFXAPYSA-N 432.289 4.344 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)O)cc1Cl 587863477 LDZIVFNPTLYSPI-UHFFFAOYSA-N 432.807 4.467 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(C)(=O)=O)cc1F 587864371 DSOQPWINTJNINL-UHFFFAOYSA-N 428.407 4.499 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cn2cc(Br)cc(C)c2n1 587869430 JMNPYWXZWLZGDM-UHFFFAOYSA-N 443.276 4.495 0 1 IIAF COC(=O)COc1ccc2c(c1)OC(C)(C)C[C@]21c2ccc(F)cc2C[C@H]2CCCN21 963103799 OCTMUWASRBTWOK-CJAUYULYSA-N 425.500 4.203 0 1 IIAF COc1cc([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc(OC)c1OC 963195263 LCOFOWCZPOBOJN-RHSMWYFYSA-N 445.821 4.073 0 1 IIAF Cc1cc([C@@]2(c3c(F)cccc3F)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)ccn1 963240875 ZOVIMCNJOPQZED-RCZVLFRGSA-N 431.442 4.107 0 1 IIAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2c1ccccc1N 1772572995 AFYVGCSZIQXWJH-NRFANRHFSA-N 425.492 4.429 0 1 IIAF O=C(c1nn(-c2ccccc2)c2c1C[C@@H](NCCc1ccc(F)cc1)CC2)N1CCCCC1 1857601713 KKPOWDWZJRSNTP-QFIPXVFZSA-N 446.570 4.327 0 1 IIAF CCC=CC=CC(=O)NC=CC[C@@H]1C[C@@H](O)[C@@H](C)CC=CCc2cccc(O)c2C(=O)O1 2356731665 VFCUJHFLFHQCRD-XKCSPQBFSA-N 439.552 4.350 0 1 IIAF COc1ccccc1CNC(=O)[C@]1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1 61895965 WRLJZTYBFLAJEW-MHZLTWQESA-N 428.532 4.212 0 3 IIAF CN(C)S(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@H](CC(=O)O)CC1 3988035 HUEQMXPPKFBZKY-HNNXBMFYSA-N 446.956 4.098 0 1 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1c(F)cccc1Cl 4296457 CGDDSHZDVKMOFA-IXDGSTSKSA-N 425.287 4.111 0 1 IIAF COCC(C)(C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794799 FFNMXFSDQHKPIN-UHFFFAOYSA-N 433.354 4.242 0 1 IIAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc4ccccc4c3)c2=O)CC1 25415667 BKPOISOUNVHURF-YKSBVNFPSA-N 441.575 4.099 0 1 IIAF biogenic CCOC(=O)[C@@](NCc1cccc(C(F)(F)F)c1)(NC(=O)c1ccccc1)C(F)(F)F 31871523 FDEMHNHVCKTOKD-GOSISDBHSA-N 448.363 4.047 0 1 IIAF O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCO 40892096 VHUNQCYLHGETMK-UHFFFAOYSA-N 441.270 4.350 0 1 IIAF Cn1nc(N)c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21 49021803 HUZSZGBYKRTSEZ-HNNXBMFYSA-N 446.502 4.280 0 1 IIAF FC(F)(F)Oc1cccc(-c2nc3c(NCC4CC4)ncnc3n2C[C@H]2CCCO2)c1 82179501 AETCDMBINZGTSD-MRXNPFEDSA-N 433.434 4.393 0 1 IIAF COCCn1c(-c2ccc(O)c(OC)c2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82187794 YEARTTSTUVJXLV-INIZCTEOSA-N 433.512 4.070 0 1 IIAF CCCC[C@@H]1OC(=O)c2cc(NC(=O)c3cccc(OCCCO[N+](=O)[O-])c3)ccc21 95604517 VICCQMNKLLESIR-FQEVSTJZSA-N 428.441 4.318 0 1 IIAF [C-]#[N+]c1cn(S(=O)(=O)c2cc(OC)c3c(c2)c2c(n3C)C[C@@H]3CC[C@H]2N3)c2ccccc12 96175321 YFZAJWSQJHSIOZ-KBXCAEBGSA-N 446.532 4.279 0 1 IIAF COc1ccnc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccc(Cl)c4)C[C@@H]3C2)n1 116823173 XIMJBEIRWFTLGH-QZTJIDSGSA-N 434.927 4.014 0 1 IIAF O=c1[nH]c2c(cc1CNCc1cccc(C(F)(F)F)n1)c(C1CC1)nn2-c1ccccc1 169336056 LOCFDYGCRCZNMU-UHFFFAOYSA-N 439.441 4.295 0 1 IIAF Cn1cc(C(=O)c2cncc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2cncnc21 169707848 ISUISYNPSXPMIS-UHFFFAOYSA-N 440.385 4.257 0 1 IIAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@]23CCCC[C@H]2C3(F)F)cc1F 216264219 PEYFWDMTOXEIPP-UYAOXDASSA-N 443.487 4.129 0 1 IIAF COc1ccc(Cl)c(Nc2nccnc2NS(=O)(=O)c2cccc(Cl)c2)c1 299820587 HAYYTQLBFFAEGL-UHFFFAOYSA-N 425.297 4.336 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299884719 UIJUDCIXBVRPOO-OYRHQHFDSA-N 430.504 4.027 0 1 IIAF Cn1cc(-c2ccc(N3CCC(N4CCc5c(Cl)cc(Cl)cc54)CC3)nn2)cn1 473179072 DHQDCOBTXGDCTI-UHFFFAOYSA-N 429.355 4.215 0 1 IIAF C[C@H]1CCO[C@H](c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)C1 586916849 HDASBACAGONTFC-UUOWRZLLSA-N 447.583 4.050 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc2c1 587018448 BQLHLOXMJNSDFH-UHFFFAOYSA-N 441.896 4.488 0 1 IIAF COCOc1ccc([C@@]2(c3ccccc3OCOC)CC(=O)c3cc(C)cc(N)c3O2)cc1 587398673 GQRMGHYPUNAJTM-AREMUKBSSA-N 449.503 4.452 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)OCC)C1)CC2=O 587490512 XTBGPLMUDVLWOC-BXKMTCNYSA-N 447.528 4.011 0 1 IIAF O=C(O)CCC(=O)NC[C@@]1(c2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587508781 TUVPIYBJERDKCQ-XMMPIXPASA-N 441.911 4.061 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1CC[C@H]2N(C(=O)OC(C)(C)C)C1 587764717 AXGQNDPZGVKQOC-FDPMLNCTSA-N 425.342 4.347 0 1 IIAF COC(=O)COc1c(C)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C 587791366 HTMJXNHXQIYWRZ-XCLFUZPHSA-N 436.321 4.380 0 1 IIAF CN1C(=O)C[C@H]2CN[C@@H](c3cc(C(F)(F)F)cnc3NC(=O)C(C)(C)C)c3cccc1c32 963025967 PGWFLSPQESNGQM-HXPMCKFVSA-N 446.473 4.228 0 1 IIAF Cc1ccc2c([C@@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cn(C)c2c1 963131695 AXBJUWDDIYSTEZ-ZWKOTPCHSA-N 427.526 4.279 0 1 IIAF Cc1cccc(CC(=O)Nc2ccc(Oc3cccc(Cl)c3)c(S(N)(=O)=O)c2)c1 1857544684 FXBOQPIIDMAIHA-UHFFFAOYSA-N 430.913 4.269 0 1 IIAF O=C(c1cnn(-c2nc(O)c3ccsc3n2)c1)N1CCC(c2c[nH]c3ccccc23)CC1 1857593591 QNWFSNMYFQZJJO-UHFFFAOYSA-N 444.520 4.084 0 1 IIAF Cc1c(NC(=O)c2noc3c2CCCCc2ccccc2-3)c(=O)n(-c2ccccc2)n1C 1857620382 NBBGGMKVHYTURU-UHFFFAOYSA-N 428.492 4.271 0 1 IIAF Cc1cccc(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)n1 1857657037 YBYIINHMDQHRAL-UHFFFAOYSA-N 438.473 4.065 0 1 IIAF CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCNC(N)=O)[C@@H]2[C@@H]1O 1857745372 YWGJWTHBVOJPGF-OSQBDTDHSA-N 434.665 4.308 0 1 IIAF Cc1cc(C)nc(NC(=S)N2CCC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2)c1 1857752179 RNRYIYVKSRRYPH-KRWDZBQOSA-N 436.503 4.308 0 1 IIAF O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCCN3Cc3ccccc3)cc2)cc1 1911576548 YQXVSMVTZYJJDH-VWLOTQADSA-N 444.531 4.245 0 1 IIAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@]1(C)C3=C(CC[C@H]12)C(=O)N(CCc1cnc[nH]1)C3 2356590753 ZXRIQXGAUDNIGV-KJGFFNNUSA-N 425.573 4.198 0 1 IIAF CCC(C)=CC(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]3CC[C@H]4C(C)(C)[C@H]1C[C@@]234 2356720238 UQENJWWSUKCMNY-WLUKKZSNSA-N 446.540 4.062 0 1 IIAF C[C@]12CC[C@H](OC(=O)CCN3CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12 2356745200 KAKVHSSQEBAXOC-JZRTWBLVSA-N 431.617 4.232 0 1 IIAF COc1ccc(OC)c(NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(Cl)cc2Cl)c1 61926048 ZCEWGZNGUYQKFK-NRFANRHFSA-N 437.323 4.183 0 3 IIAF COC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@H]1c1cccc(Br)c1 95600763 WYTGNKCYGOTHEH-SFHVURJKSA-N 449.345 4.467 0 3 IIAF Cc1ccccc1CN1C(=O)COCc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc21 205210686 OBIRATDODINYPE-UHFFFAOYSA-N 436.533 4.097 0 3 IIAF CC(C)CCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2112409 IISCZHOLIIMKSM-AREMUKBSSA-N 444.535 4.184 0 1 IIAF biogenic O=C(OCc1ccccc1)N1CCC[C@H](CNc2nccc(-n3cnc4ccccc43)n2)C1 13918229 FIYKLHHUTOUPRW-HXUWFJFHSA-N 442.523 4.276 0 1 IIAF CCOc1ccccc1CNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)no2)s1 20581127 KXVPDZVDIZHTSQ-UHFFFAOYSA-N 432.445 4.299 0 1 IIAF COc1cc2c(cc1OC)[C@H]1C(=O)c3cc4c(cc3[C@H]1N(Cc1ccccc1)C2=O)OCO4 26503661 GQGKGQINCSWBLX-DNQXCXABSA-N 443.455 4.110 0 1 IIAF COC(C)(OC)c1ccc([C@@](O)(Cn2ccnc2)c2ccc(-c3ccncc3)cc2)cc1 26942382 GXPPTSNVTRLUQE-AREMUKBSSA-N 429.520 4.347 0 1 IIAF Cc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1 29047920 FXPGCOOTNCEQQC-UHFFFAOYSA-N 427.570 4.297 0 1 IIAF CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)c2ccc3ccccc3c2)CCc2ccccc21 29408051 QYPQPHZJHKGOLX-JOCHJYFZSA-N 444.531 4.259 0 1 IIAF CC(C)(C)c1cc(-c2cc(=O)c3ccc(OC[C@@H](O)CO)cc3o2)cc(C(C)(C)C)c1O 40836245 XNQDFFQPPNXDCS-INIZCTEOSA-N 440.536 4.493 0 1 IIAF CCn1cc(-c2nc3ccccc3s2)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 43015780 QRUJFKAUKBKLAK-ZDUSSCGKSA-N 440.519 4.374 0 1 IIAF COc1cccc(Sc2ccc(-c3ccc(CCC(N)(CO)CO)cc3)c(F)c2)c1 49111788 KNBYLHVGHHTTJU-UHFFFAOYSA-N 427.541 4.267 0 1 IIAF Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncccc2n1-c1ccccc1 72183545 FPFMCMNHOVBMLD-UHFFFAOYSA-N 426.520 4.480 0 1 IIAF CCCN(CCC)C(=O)Cn1c2nc3ccccc3c(C)c2c(=O)n1-c1ccc(F)cc1 73160353 ZUXCLQMVRWSWCK-UHFFFAOYSA-N 434.515 4.437 0 1 IIAF O=C(CNC(=S)Nc1ccc(Cl)cc1)N1CCC(c2noc3cc(F)ccc23)CC1 95596565 PUOSUVRYCKMGRX-UHFFFAOYSA-N 446.935 4.313 0 1 IIAF COc1cccc([C@@H]2CCN(CCc3ccccc3)C[C@H]2C(=O)NCCc2ccccn2)c1 103255113 BHJGJZILMGKCDE-RRPNLBNLSA-N 443.591 4.097 0 1 IIAF CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118925034 MLULULTZNSKKMF-FACJKXAQSA-N 436.677 4.381 0 1 IIAF C[C@@H](Cc1ccccn1)NC(=O)c1nccnc1Oc1ccc(Nc2ccccn2)cc1 146139730 ONWAXLHYHNNLHF-KRWDZBQOSA-N 426.480 4.164 0 1 IIAF CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4F)c3)cnnc21 149944170 WAMORTISASPDPO-UHFFFAOYSA-N 428.464 4.252 0 1 IIAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4ncccn4)cc3)oc2c1 168859804 UOQARLCNIXBRFD-OAHLLOKOSA-N 427.464 4.114 0 1 IIAF C[C@H](NC(=O)C(C)(C)F)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709552 XQGVHGXPMRAXNM-HTAPYJJXSA-N 441.547 4.453 0 1 IIAF C=Cc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c1 220063022 LXCLTQZYEBZPAM-VWLOTQADSA-N 440.459 4.238 0 1 IIAF COc1cc(/C=C\C(=O)O[C@@H]2[C@H]3CO[C@H](O)[C@H]3[C@]3(C)C(C)(C)CCC[C@]23C)ccc1O 238773499 NYSIOBOVZAGWSS-ANEWLYLCSA-N 430.541 4.143 0 1 IIAF CN[C@@H]1CC[C@@]23C[C@@]24[C@@H](O)C[C@]2(C)[C@@H]([C@H](C)N(C)C(C)=O)CC[C@@]2(C)[C@@H]4C=C[C@H]3[C@H]1C 255209892 FSLKBPOWGXQEKV-DBBXFUJWSA-N 428.661 4.237 0 1 IIAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]4(C)CC[C@H]32)C1 255218355 HSGVMDCMKQIIEL-PIZUREOTSA-N 434.573 4.434 0 1 IIAF CO[C@H](C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261109305 HVESNMTZXGJVII-SFHLNBCPSA-N 430.589 4.085 0 1 IIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1 586953968 VESKWSFIWCWZDX-UHFFFAOYSA-N 426.857 4.419 0 1 IIAF Cc1nn(C)cc1-c1cc(C(F)(F)F)n2ncc(C(=O)c3coc4ccccc34)c2n1 587280996 NICKJYUQEBRCKV-UHFFFAOYSA-N 425.370 4.434 0 1 IIAF COC(=O)/C=C/COc1ccc2ccccc2c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444306 SOMLYPUWAFPBPS-WNHREQKPSA-N 430.456 4.445 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C(=O)OC)cc(Br)c1O)CC2=O 587455676 FCBPSUZHTFBUSM-QGZVFWFLSA-N 435.270 4.306 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C1CC1)([C@@H]1CN(C(=O)OC(C)(C)C)CCO1)CC2=O 587474872 IAWNMKHSLPLSBO-GBXCKJPGSA-N 431.529 4.095 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(I)o1 587567542 DHXPDBCBFSYQRU-MAUKXSAKSA-N 434.185 4.293 0 1 IIAF CCc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606789 DTNVGYNMBGUUPB-BWKNWUBXSA-N 430.412 4.173 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(c2ccc(Br)cc2)N1 587678295 JBHHMDMHADIVEK-XLFHBGCDSA-N 443.110 4.213 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(Cl)ccc2OCC(=O)O)N1 587698991 QZHJOTZTXAWNBA-DYBLOJMWSA-N 428.685 4.329 0 1 IIAF Cn1ccnc1[C@]1(c2ccc(N)cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962624507 DIPOYDUFKFHKPV-LSYYVWMOSA-N 435.575 4.041 0 1 IIAF CC(=O)[C@H](c1ccccc1C(=O)O)[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962697041 BDBPVFWJEIDZCI-OHOZJJFFSA-N 427.541 4.476 0 1 IIAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc(Br)c(Cl)o2)N1 962992754 MHGOVZSVVCZYEZ-PELKAZGASA-N 427.028 4.315 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1c[nH]c2ncc(Cl)cc12 963155971 ZPBNYSIMICLUID-UONOGXRCSA-N 434.905 4.009 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cccnc2Br)N1 963191066 XLSDBLUUMHINGW-ZWNOBZJWSA-N 435.627 4.205 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21c2ccccc2C[C@@H]1CN 963862961 LCZNLMZVUCHHCV-XMERXJNXSA-N 436.552 4.006 0 1 IIAF C[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@H](C)N1 1772592466 SIPFNLUMBAVCLD-KBPBESRZSA-N 430.430 4.263 0 1 IIAF CC[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)[C@@H]1CO 1772637778 DPICSRQZHLHQOI-BFUOFWGJSA-N 431.414 4.284 0 1 IIAF COc1cc([C@@H]2NC(=O)c3sc4nc(C)c(Br)c(C)c4c3N2)ccc1O 1857600019 WCPQJSQTDYWETG-INIZCTEOSA-N 434.315 4.244 0 1 IIAF CC(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356481985 DOMPIYLJQFTRGI-GQXRVRTKSA-N 436.677 4.381 0 1 IIAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356655118 YHZNLGZQCYHIDM-JFJCLWPVSA-N 442.596 4.360 0 1 IIAF CCCC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@H](C)CO[C@@]3(C)[C@H]4O[C@H](CC(C)=CC[C@H]3OC(C)=O)[C@H]1[C@@H]42 2356711584 GYTDPYQYARBTNQ-KIENVJHOSA-N 448.600 4.451 0 1 IIAF O=C1CN(C(=O)c2cc3ccccc3oc2=O)[C@H](c2ccccc2)c2cc(F)ccc2N1 2456738 IWGZGVUYDNJJDR-HSZRJFAPSA-N 428.419 4.116 0 3 IIAF COCc1[nH]nc2c1[C@H](c1ccc(Br)cc1)N(c1ccc(OC)cc1)C2=O 199731471 JIDSXZIGUUEJRX-IBGZPJMESA-N 428.286 4.077 0 3 IIAF COCCNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(OC)c(OC)c1OC 2482019 LNNGIAICEAPQLG-UHFFFAOYSA-N 446.887 4.064 0 1 IIAF O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnc2)c2ccccc12 38239994 WPWIYVXRDZNMPU-UHFFFAOYSA-N 439.519 4.262 0 1 IIAF COc1ccc(OC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 40556653 YWHCXXIGBFLRAI-PKTZIBPZSA-N 428.916 4.369 0 1 IIAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(Cl)cc3F)C2)n1C 49045843 MDHNTQJUKKBCMM-QKKBWIMNSA-N 447.967 4.327 0 1 IIAF O[C@@H](CNC[C@@]12CCC[C@@H]1CNC2)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72181874 VLOQWKOLWOGCDR-GFJSAUFNSA-N 447.423 4.285 0 1 IIAF OC[C@@H]1[C@H](c2ccc(-c3ccc(F)cc3)cc2)[C@H]2CN(Cc3ccncc3)CCCCN12 95875248 ZZTBDMISBSTVSE-ZONZVBGPSA-N 431.555 4.312 0 1 IIAF COc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)nn3)n2)cc1 96928104 QIGWPECKSYEXGK-UHFFFAOYSA-N 435.871 4.252 0 1 IIAF COc1cc(S(=O)(=O)c2cccc(Cl)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@H]3N1C 100633379 UVRQUFZUTAJRPH-RDTXWAMCSA-N 430.957 4.365 0 1 IIAF COc1ccc(C(=O)N2C[C@H]3CN(c4nc5ccc(Cl)cc5s4)C[C@@H]3C2)c(OC)c1 116824722 HVCAOBUVVPALEM-KBPBESRZSA-N 443.956 4.175 0 1 IIAF COc1ccc([C@@H]2C(C(=O)OC/C=C/c3ccccc3)=CN=C[C@H]2C(=O)O)cc1Cl 169727746 VOCNYHMOYGBBEA-CGWZYXLISA-N 425.868 4.358 0 1 IIAF COc1cc(CNc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc(OC)c1 203005140 DUQHNTWXYALJPZ-UHFFFAOYSA-N 445.321 4.213 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3ccnc(Br)c3Cl)nc-2[nH]1 587005789 SOQDBYZNRXREMW-UHFFFAOYSA-N 431.681 4.100 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cccc(C(=O)OC)c3[nH]2)c1 587050242 WUBLZUHDPCABHY-UHFFFAOYSA-N 442.903 4.313 0 1 IIAF COC(=O)c1cc2[nH]c(-c3cc(C)nc4c3c(C)nn4Cc3ccccc3Cl)nc2cn1 587061638 PDYYYGNFNHAHCF-UHFFFAOYSA-N 446.898 4.475 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2c(Br)ccnc2[nH]1)c1ccc(F)cc1 587170415 BETNTGGJWZRBFF-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587201978 FAIMMLJQEMAKLF-OAHLLOKOSA-N 425.338 4.163 0 1 IIAF CCOC(=O)C(Cl)(Cl)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587321365 DIEBINXJAWCBJD-APWZRJJASA-N 427.255 4.386 0 1 IIAF COc1ccc([C@H]2Oc3ccccc3[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)cc1 587452603 FTAMDEJUOWZFFA-GJQIQAERSA-N 428.440 4.050 0 1 IIAF O=C(O)CCC(=O)NC[C@]1(c2ccccc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587508779 TUVPIYBJERDKCQ-DEOSSOPVSA-N 441.911 4.061 0 1 IIAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc(OC)c1O[C@H](C)C(=O)O 587521743 JXTXYAQDIZYRDC-BFUOFWGJSA-N 426.465 4.141 0 1 IIAF Cc1nn(C)c(OCC(F)(F)F)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587715180 WUZHATLTIOKJEQ-VXJOIVPMSA-N 436.247 4.195 0 1 IIAF COC(=O)[C@@H]1CCCc2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587804188 CSCRUEXSBASOLF-BUTRMIIQSA-N 432.333 4.492 0 1 IIAF Cc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=N[C@@H]3N[C@H](SCCC(C)C)NC(=O)[C@@H]32)o1 618016308 BUXQUGUFWSBRKG-VMBXEPDQSA-N 431.602 4.483 0 1 IIAF Cc1cccc(OC2=COc3cc(O)ccc3[C@@]23NC[C@H]2CC(=O)N(C)c4cccc3c42)c1 963031681 OKCATJAETWBYTQ-CRYYWNKWSA-N 440.499 4.310 0 1 IIAF COc1ccc2c(c1)[C@]1(C=CN2C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963186352 SSNSUXKCSLSFNC-QRWLVFNGSA-N 438.833 4.173 0 1 IIAF CCOC(=O)C[C@]1(c2cccs2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963196201 SFFBGSMQAOZWDD-KPZWWZAWSA-N 447.862 4.216 0 1 IIAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc(N(C)C)cc2)C(=O)OC)cc1 1772604508 WOVIZSZMEWKAMG-HOYKHHGWSA-N 426.557 4.141 0 1 IIAF COc1cc(N(CC2CC2)c2ccc(C)c3ncccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772605949 JIVYTDGWQIESCZ-OALUTQOASA-N 431.492 4.398 0 1 IIAF C[C@@H](C=C[C@@H](C)[C@@H](C)CO)[C@@H]1C[C@H](O)C2=C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356559106 XQTXVLLXJKFKLD-SABIOXEUSA-N 446.672 4.469 0 1 IIAF COc1ccc(OC)c(CN(CC(C)C)S(=O)(=O)c2ccccc2Br)c1 61924394 OJDDRIQQIGOFOU-UHFFFAOYSA-N 442.375 4.313 0 3 IIAF Cc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)C[C@H]2C)cc1 6057088 UMXUEEQXWDMOOH-LJQANCHMSA-N 446.576 4.438 0 1 IIAF NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2c(Cl)cccc12 26580302 DTTBCRPTECQRRR-UHFFFAOYSA-N 443.732 4.488 0 1 IIAF C[C@H](CNc1cccc(-c2nc(C(=O)O)cs2)c1)NC[C@H](O)c1cccc(Cl)c1 28948439 NWBXUUAZRNWGJE-YJYMSZOUSA-N 431.945 4.285 0 1 IIAF CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N3CC[C@H](N)C3)nc21 45285212 HCVOJJCMECPKGE-NRFANRHFSA-N 427.556 4.224 0 1 IIAF CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CC[C@@H](N)C3)ccc21 45365783 UGOLTQIWMDMFNL-LJQANCHMSA-N 448.592 4.216 0 1 IIAF Nc1nc(N2CC[C@@H](N)C2)c2c(n1)C(Cc1ccccc1)(Cc1ccccc1)CCCC2 49070597 DRPYAQVVIVQJET-JOCHJYFZSA-N 427.596 4.046 0 1 IIAF O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2ccncc2)nn1Cc1ccccc1 64448646 CIPQSILBAUCAIX-UHFFFAOYSA-N 430.471 4.217 0 1 IIAF COc1cc2nc(NCCc3ccc(O)cc3)nc(NCCCOC(C)C)c2cc1OC 82137125 OLGFINZAEBAXBM-UHFFFAOYSA-N 440.544 4.234 0 1 IIAF COc1cc(CCC(=O)C[C@H](O)CCc2ccc(O)c(OC3CCCC3)c2)ccc1O 85626765 UEDVELLBEWBTJF-HXUWFJFHSA-N 428.525 4.313 0 1 IIAF biogenic,in-vitro CCOC(=O)[C@]1(C(=O)Nc2cccc(Cl)c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 95593208 LTSCLHFEGPUQJH-OPAMFIHVSA-N 433.888 4.041 0 1 IIAF COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CCO)c2)cc1 96269811 ZHICBDBPGQQRHC-UHFFFAOYSA-N 427.447 4.284 0 1 IIAF CC(=O)N1CC=C(c2cncnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 139422838 XYMVYSRDJNUGHV-UHFFFAOYSA-N 439.475 4.012 0 1 IIAF Cn1nccc1[C@@H](O)c1ncc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)s1 141513743 HCYRDBHQSYCXRB-MRXNPFEDSA-N 432.431 4.178 0 1 IIAF O=C(N[C@@H]1C=CCC=N1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 169718750 DMLPMBSMNWXAAQ-NEUULRRLSA-N 426.580 4.295 0 1 IIAF COc1ccc(COc2ccc(/C=C3\C(=O)NC(=O)N3Cc3ccc(OC)cc3)cc2)cc1 473146087 CPGWZQNPLOJDIL-BUVRLJJBSA-N 444.487 4.376 0 1 IIAF Cc1c(-c2nc3c(Br)ncc(Br)c3[nH]2)oc2c1[C@@H](O)CCC2 586905277 IXDVXEXPMLSXMT-QMMMGPOBSA-N 427.096 4.421 0 1 IIAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c(Cl)ccnc2[nH]1 586956870 XYDYXODWGAKTNF-UHFFFAOYSA-N 440.912 4.038 0 1 IIAF C[C@H](Sc1nc(N)cc(O)n1)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 586961689 KXYOAEOIZKVXRT-YFKPBYRVSA-N 434.241 4.275 0 1 IIAF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cnnc(O)c2[nH]1 587117726 ISSGQNAAMDUPDM-QMMMGPOBSA-N 449.462 4.387 0 1 IIAF COc1cc(N)c(I)cc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 587179270 FBRMCJYUUWMSFA-UHFFFAOYSA-N 435.052 4.127 0 1 IIAF Clc1cc2nc(-c3ccc4ncc(I)n4c3)[nH]c2nc1Cl 587186016 DSAWGGYUIUETPC-UHFFFAOYSA-N 430.036 4.184 0 1 IIAF COC(=O)C[C@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587355201 WVBIUSISXQNMOC-UKILVPOCSA-N 436.435 4.357 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(N3C[C@H](C)CS3(=O)=O)c1)CC2=O 587493943 URJSZTLBRJIDPN-WNSKOXEYSA-N 429.538 4.011 0 1 IIAF CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515844 WGCQEKOWBUJVCZ-KBMIEXCESA-N 443.540 4.090 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCC(=O)N2CCCC2)cc1 587596679 SLEXMSDVOCPRSG-ZEQKJWHPSA-N 445.471 4.096 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c(N3CCN(C)CC3)c2)N1 587719101 OVKWQXQGNBFQGK-ASSNKEHSSA-N 436.344 4.103 0 1 IIAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587721875 QXTRCLZCQXSNLW-UAKAVAMJSA-N 436.268 4.066 0 1 IIAF COc1ccc([C@]2(CCCC(=O)O)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)c(OC)c1 962573489 SBVPBIDPCNYFCU-PUAOIOHZSA-N 443.540 4.096 0 1 IIAF C[C@]1(c2ccc(F)cc2Br)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962623394 BLYHNLMVWQOJAX-CXAGYDPISA-N 448.210 4.349 0 1 IIAF CNC(=O)COc1c(C)cc([C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1C 962713623 SDZILEANUOTOTP-WZONZLPQSA-N 428.573 4.020 0 1 IIAF O=C([C@@H]1Cc2ccccc2[C@](c2cccc(CN3CC=CC3)c2)(C2CC2)N1)C(F)(F)F 962766644 OSVXQTWSLWNWBY-LADGPHEKSA-N 426.482 4.358 0 1 IIAF Cc1cccc([C@@]2(c3ccccc3C(F)(F)F)N[C@H](C(=O)O)Cc3cccc(F)c32)n1 962919691 KPIGSXCJNZWULN-PGRDOPGGSA-N 430.401 4.439 0 1 IIAF CCc1ccc([C@]2(c3ccc(N)cc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)o1 962982989 XXABJCCLYWZHSF-JTSKRJEESA-N 432.854 4.247 0 1 IIAF CCC(CC)[C@]1(c2c[nH]c(C(=O)NCCOC)c2)c2ccc(F)cc2C[C@@H]2CCCN21 963095812 DINCTFONHDETKJ-OFVILXPXSA-N 427.564 4.230 0 1 IIAF COc1cc(NC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(OC)c1 1857599244 LHVVSTSLUJRTNK-UHFFFAOYSA-N 445.475 4.448 0 1 IIAF C=CC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1 1911579726 WAFHXBBZJZYUIJ-UHFFFAOYSA-N 434.587 4.084 0 1 IIAF COc1cc2c(cc1OC)[C@@H](NC(=O)Cc1ccc(F)cc1)[C@H](OCc1ccccc1)C2 61959093 AQRFVBIWKPKGDR-AOYPEHQESA-N 435.495 4.384 0 3 IIAF CN1[C@H](C(=O)NCCc2cccs2)C[C@H]2Cn3c(nc4cc(Cl)c(Cl)cc43)[C@H]21 263591825 CHZDQYRXBDDRHJ-NBHSMZAVSA-N 435.380 4.139 0 3 IIAF CCCCCCC1=NO[C@@H](c2ccoc2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216425 JYQSZIIFDOENEM-IHPCNDPISA-N 433.549 4.419 0 1 IIAF O=C(O)CC[C@@H](C[P@@](=O)(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O 13470269 NABFGFPVXGGGSD-VIFPVBQESA-N 436.241 4.060 0 1 IIAF CC(C)=C[C@@H](C)[C@H]([C@@H](O)CCC1(c2ccoc2)OCCO1)S(=O)(=O)c1ccccc1 31900663 JMAHDGVYPVQQEU-BVYCBKJFSA-N 434.554 4.065 0 1 IIAF Fc1ccc2nc(-c3ccc(-c4ccc(CNCCN5CCNCC5)cc4)s3)[nH]c2c1 45229962 UARRVLDARGEJFK-UHFFFAOYSA-N 435.572 4.092 0 1 IIAF CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)O 45498386 NCHDMAKDMUDOFA-DEOSSOPVSA-N 433.552 4.093 0 1 IIAF CC(=O)NCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185898 JEKNFTOBNBJHGO-QGZVFWFLSA-N 446.530 4.060 0 1 IIAF CC(C)[C@@H]1Cn2c(c(NCc3ccoc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82206290 XLCRNATVYZLWFW-KRWDZBQOSA-N 449.338 4.020 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2nc(-c3ccccc3)cs2)cc1 84688731 FRSADCNODXSJOA-HXUWFJFHSA-N 441.578 4.300 0 1 IIAF CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc([S@@](C)=O)cc3)cc2)c1Cl 103184380 HYASBGQVMZGMJZ-LJAQVGFWSA-N 431.945 4.096 0 1 IIAF O=C1N(c2ccccc2)c2ncnc(N3CCCC3)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103202530 HAOUSHSGYZJPRK-RBBKRZOGSA-N 432.572 4.340 0 1 IIAF Cc1ccc(C)c(CC(=O)OC2=C(c3cc(C)ccc3C)C(=O)NC23CCC(=O)CC3)c1 103219384 IRXSPAQGNKLLEG-UHFFFAOYSA-N 431.532 4.429 0 1 IIAF O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3ccc(N4CCOCC4)cc3)c2s1 118275407 YODBKWMQALJHED-QHCPKHFHSA-N 447.604 4.229 0 1 IIAF C[C@]12CC[C@H](S(=O)(=O)O)C[C@H]1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118915229 ZHIWICDXDMTIEM-FXXYYTPHSA-N 434.598 4.073 0 1 IIAF world Cc1nc(NC[C@@H]2CCCN(C(=O)c3ccc[nH]3)C2)cc(-c2ccc3ncsc3c2)n1 141825073 LQIOMZYGDQZEJV-INIZCTEOSA-N 432.553 4.354 0 1 IIAF COc1cc2c(Cc3ccc4cccc(OCC(N)=O)c4n3)cnc(C3CC3)c2cc1OC 145157489 ZPUMTTLODBAYHU-UHFFFAOYSA-N 443.503 4.133 0 1 IIAF NC1=N[C@@](CF)(c2cc(NCc3ccc(Br)cc3Cl)ccc2F)COC1 145412623 WMBXACSSTBZEHH-GOSISDBHSA-N 444.707 4.406 0 1 IIAF O=C(NCCCCC1CCN(C(=O)C2CCC(F)(F)CC2)CC1)N1Cc2ccncc2C1 166736976 QDWWVAFAOZBVIY-UHFFFAOYSA-N 448.558 4.341 0 1 IIAF Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(N)CC2)no1 169697149 MFMVOZVJMLNPKU-SFHVURJKSA-N 426.879 4.099 0 1 IIAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n([C@@H]3C[C@@H]4CC[C@@H]3C4)c2cn1 169706627 RXSMWEYGRAHVQN-PMAPCBKXSA-N 439.567 4.494 0 1 IIAF Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 195313652 NYZTYOCWQZDJNH-BTLXJWPCSA-N 443.587 4.469 0 1 IIAF C[C@@H]1CN[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@@H]5CC[C@]34C)O[C@]2(O)C1 257791951 ZPTJKUUQUDRHTL-BOTDNBNBSA-N 430.677 4.304 0 1 IIAF O=C(O)CN(Cc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 299825695 FERIJTRJGCWIRJ-UHFFFAOYSA-N 431.897 4.408 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2c1 586968698 BYBWRAGZXQQJHB-UHFFFAOYSA-N 444.856 4.074 0 1 IIAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2cc(Br)c(Br)cc2[nH]1 587093516 FSOLUKPWLSKPGE-RXMQYKEDSA-N 429.034 4.218 0 1 IIAF CSc1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587171769 VUADAFKKAPQURU-FQEVSTJZSA-N 427.526 4.492 0 1 IIAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cnccc2[nH]1)OCc1ccccc1 587202811 GVLVNEWGMCPSEE-HXUWFJFHSA-N 430.464 4.059 0 1 IIAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2nc(Cl)c[nH]c-2n1 587219767 ORLODIABWWEJGE-CQSZACIVSA-N 445.907 4.047 0 1 IIAF CCOc1ccc2nc(NC(=O)C[C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)sc2c1 587415942 ZJTZRVZIIHCAKO-JOCHJYFZSA-N 425.510 4.338 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]nc1-c1ccc2c(c1)OCCO2 587590798 ATNNVAOFEUJGRC-SQJMNOBHSA-N 442.427 4.256 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1COC[C@@H]2CN(Cc2ccccc2)C1 587772576 HZDZBIPMOSBNNY-ZMHGRXQUSA-N 445.376 4.096 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587810696 UEHULZLFXDYVFH-OYMPBJRDSA-N 436.321 4.184 0 1 IIAF COC(=O)c1cc2[nH]c(-c3ccc(-c4ccc(OC)c(OC)c4)cc3O)nc2cc1OC 587927575 RJSSHPDBDKYKJX-UHFFFAOYSA-N 434.448 4.415 0 1 IIAF COc1ccc2c(c1)[C@](C)(C1=C3CO[C@H](c4ccccc4)OC[C@H]3ON1)N(C(C)C)CC2 962095451 YTFVEMVGBSGFIL-DMTNHVFBSA-N 436.552 4.080 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@H](c2ccc(N3CCCCC3)s2)N1 962633917 JLHCLDTXCRSMIV-SCLBCKFNSA-N 426.460 4.325 0 1 IIAF C[C@@]1(c2cc(N3CCC(O)CC3)ccc2N)c2ccsc2CCN1Cc1cccnc1 962996340 JCOYNNUVGMLYMN-VWLOTQADSA-N 434.609 4.008 0 1 IIAF Cc1c([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)[nH]c2ccc(F)cc12 963144454 MZOVSNFPPZYCSR-RDJZCZTQSA-N 431.489 4.408 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cc(F)cc3c2OCOC3)N1 963185033 KAFIOXISFQNFMZ-BBRMVZONSA-N 431.769 4.053 0 1 IIAF CCOc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(Br)c1 963239080 ZQQADJHPLOLYGZ-VQTJNVASSA-N 427.298 4.084 0 1 IIAF Cn1c(CCCCN2CCN(c3ccccc3)CC2)nc2c(sc3ccccc32)c1=O 1857539291 NJEHVLUSFSVOFK-UHFFFAOYSA-N 432.593 4.293 0 1 IIAF CC(C)[C@H]1CN(c2nc3cc(F)ccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CCN1C 1857550139 FPPDJHDANGQLEF-HXUWFJFHSA-N 448.464 4.320 0 1 IIAF CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NCC2CCOCC2)c2ccccc21 1857746800 NCQPARNVBHCURE-UHFFFAOYSA-N 435.480 4.090 0 1 IIAF CCC[C@H](C)OC(=O)CCC(=O)Nc1cc(Nc2cccc(Br)c2)ncn1 1857773986 BQNMCVIFWBDNJH-ZDUSSCGKSA-N 435.322 4.433 0 1 IIAF O=C1N=C(O)[C@@H]([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)C(=O)N1C1CCCCC1 9358859 WUMJAXWFCYBWEP-NHCUHLMSSA-N 431.492 4.251 0 3 IIAF CC(C)CCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2109933 AMEHVJPVKBSDAO-AREMUKBSSA-N 444.535 4.184 0 1 IIAF biogenic C[C@@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@H]2OC1(O)C(=O)c2ccccc2C1=O 13783936 PSDYWXVFQWCFEU-GWOBRFIJSA-N 434.532 4.281 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCc3nc(-c4ccccc4)c4c(c3C2)CO[C@@H](C)C4)cc1 13817432 ZQYLJUOVIRWDNL-SFHVURJKSA-N 434.561 4.265 0 1 IIAF CCOc1ccc(Br)cc1-c1cc(Nc2ccc(CC(=O)O)cc2)nc(N)n1 26384736 WONWFMKBQRHEHU-UHFFFAOYSA-N 443.301 4.258 0 1 IIAF CN1[C@H]2CC[C@@H]1C[C@H](c1ccc(I)cc1)[C@@H]2C(=O)Oc1ccccc1 36270923 YGQAUDOSACJSSX-LMCOJAPRSA-N 447.316 4.463 0 1 IIAF CCN1CCN=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 40895069 ZGRPOJLYUHOAEI-UHFFFAOYSA-N 447.926 4.322 0 1 IIAF CC[C@H]1C(=O)Nc2cc(C(F)(F)F)ccc2N1S(=O)(=O)c1cccc2cccnc12 40956815 BVTLWMYNDWVXCN-HNNXBMFYSA-N 435.427 4.180 0 1 IIAF CCNC(=O)Nc1cn2c(-c3ncc(C(F)(F)F)cn3)cc(-c3cccnc3)cc2n1 45245793 CYHRMQQEJPYYQU-UHFFFAOYSA-N 427.390 4.014 0 1 IIAF CC(C)n1nc2ccc(N3CC[C@@H](N)C3)cc2c1S(=O)(=O)c1cccc2ccccc12 45338293 ZJUNSPZQENPTOE-GOSISDBHSA-N 434.565 4.141 0 1 IIAF CC(C)(C)[C@@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@H](OCc2ccc(CO)cc2)C1 50664275 JTUAEFMENMPEQU-DVECYGJZSA-N 449.551 4.181 0 1 IIAF CC(C)(CO)C(=O)Nc1ccc2ccn(Cc3cccc(-c4cccc5c4OCO5)n3)c2c1 58584039 IJGUVPKVGNLXIQ-UHFFFAOYSA-N 443.503 4.437 0 1 IIAF CC[C@H](C)Oc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 64549182 AMUZNDJKBBUHKO-HNNXBMFYSA-N 431.500 4.126 0 1 IIAF O=C1OC2(CCN(c3nc4cc(OC(F)(F)F)ccc4[nH]3)CC2)CN1c1ccccc1 64559783 RFQNPTRZWGFVHE-UHFFFAOYSA-N 432.402 4.457 0 1 IIAF COCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccc(F)cc2)n1 82139525 HFOBFNURRXLVLN-NLCWTHGUSA-N 426.536 4.142 0 1 IIAF Cc1cccc(-c2nc(N3CCOCC3)ncc2C(=O)N(Cc2ccccc2)C(C)C)c1 82147444 LEMQCSYWWYBSHC-UHFFFAOYSA-N 430.552 4.339 0 1 IIAF COc1ccccc1[C@@H]1c2c(C(C)(C)CO)n[nH]c2C(=O)N1c1nc2ccccc2s1 96177147 HDEXQVWSOCKBNV-LJQANCHMSA-N 434.521 4.048 0 1 IIAF CCCOc1ccc(Br)cc1[C@@H]1/C(=C(\O)OC(C)C)C(C)=Nc2nnnn21 103633617 WFHRYVGFXOJLNV-IBOXJLQUSA-N 436.310 4.114 0 1 IIAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(CO)cn4)ccn23)c1 139548991 NBZBEZQNNHINQM-UHFFFAOYSA-N 441.413 4.239 0 1 IIAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@]1(c2ccncc2)CCCN(C)C1 141150064 AOJMPJCAMYPJRB-HXUWFJFHSA-N 439.503 4.182 0 1 IIAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCN(C(C)C)CC2)cn1 141235254 BFFSXKDARGTMMM-UHFFFAOYSA-N 434.540 4.227 0 1 IIAF CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)sc(C)c1-c1ccc(C)cc1 169687368 UCJWPLQWDAAVMD-BURFUSLBSA-N 443.521 4.025 0 1 IIAF CO[C@@H]1Cc2c(F)cc(F)cc2[C@H]1n1nc(-c2ccc(F)cc2)c2c1CCN(C(C)=O)C2 206913790 CPVGIKSOFISXNQ-ISKFKSNPSA-N 441.453 4.033 0 1 IIAF O=C(O)CCC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)c2ccccc2)[C@@H]2CCC[C@H]12 219698920 OSRNONJISPOSIJ-NIRIFSCTSA-N 432.520 4.413 0 1 IIAF CCCc1cc(OC)cc(OC)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O 238745358 FVJZICDDDAWZPV-UHFFFAOYSA-N 432.469 4.240 0 1 IIAF COC(=O)C(=C[C@@]1(C)C[C@H]2C=C[C@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 253677682 OJZBQLXSVGNHBY-SPLNXRLRSA-N 447.616 4.446 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(Cl)c(Cl)cnc4[nH]3)CC2)cc1 586955787 VMOQNNDMYQJQNA-UHFFFAOYSA-N 425.341 4.141 0 1 IIAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cnccc2[nH]1 586996456 NYIUECIRXARQAV-OAHLLOKOSA-N 431.334 4.399 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3c(C)c(Br)cnc3[nH]2)cc1 587042194 JKHKYIZZEMYPLE-OAHLLOKOSA-N 447.358 4.315 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(C(=O)O)c(F)cc3[nH]2)c1 587048719 MBKKEBSMSVNWDS-SREVYHEPSA-N 444.850 4.444 0 1 IIAF Fc1cc(CCc2nc3c(I)cnc(Cl)c3[nH]2)cc(F)c1F 587139081 VDECOVUCRTZGOL-UHFFFAOYSA-N 437.590 4.418 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3ccc(CNCc4ccco4)cc3)nc-2[nH]1 587232218 OUOHQKMVTQCNGZ-UHFFFAOYSA-N 426.480 4.172 0 1 IIAF COc1ccc2c(c1)O[C@H](c1ccccc1)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C2=O 587456480 WCSAVPIZTUXCBM-BAEUJYSMSA-N 428.440 4.207 0 1 IIAF COc1cc(C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(OC)c1OC 587590757 DNNCRSNUMVYMKP-OFVILXPXSA-N 436.460 4.381 0 1 IIAF COC(=O)C[C@]1(Cc2ccc(F)c(F)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587723755 CCPWNALTTJISCM-YBTHPKLGSA-N 442.275 4.402 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(/C=C/C(=O)O)=COc1ccc(F)cc12 587734040 QCEWJTFMKLVOKP-QHOWJYRHSA-N 448.263 4.422 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCc2ccc(OCC(=O)O)cc2)N1 587798873 ZVCJNOJTBJYCBJ-ZSEKCTLFSA-N 436.321 4.434 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@@H](O4)[C@@H]3c3nc(-c4ccccc4)no3)ccnc2N1 1772571245 IBODLCSYFMEGAG-BHDDXSALSA-N 438.443 4.451 0 1 IIAF COc1ccc(Cc2cn(C3CCN(Cc4ccc(Br)cc4)CC3)nn2)cc1 1857556222 QFZJNBSAHNUNMZ-UHFFFAOYSA-N 441.373 4.477 0 1 IIAF C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@@H](C(C)(C)O)C4)c1C 1857768831 QCJFYACTZIVZBB-OAHLLOKOSA-N 431.536 4.243 0 1 IIAF CSC=CC(=O)O[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1OC(=O)C=C(C)C 2356489981 RBUVKRZKGWXLIK-VXKWHMMOSA-N 444.505 4.303 0 1 IIAF C[C@@H]1CC[C@H]([C@@H]2CO[C@@]3(C)[C@@H]4C[C@@H]5[C@@H](CC(=O)[C@@H]6C[C@H](O)CC[C@@]65C)[C@H]4CC[C@H]23)NC1 2356497015 WNHCJRVFZNWDLJ-LFOSFUDHSA-N 429.645 4.198 0 1 IIAF CCc1nc2ccc(C(=O)N(C)CCN(C)C)cn2c1N(C)Cc1cc2ccccc2s1 61907963 GJVWIVLQXMOHGK-UHFFFAOYSA-N 449.624 4.381 0 3 IIAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4055396 PKSYAEXNUYCFEE-WKHFQEMYSA-N 442.943 4.250 0 1 IIAF Cc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 8683218 KILRLDGJRMFIAY-IUGIXFBWSA-N 436.939 4.229 0 1 IIAF O=C(O)C[C@@](O)(CSCCCCCSc1ccc(Cl)cc1Cl)C(=O)O 13758189 BUTQIFMFISBJAY-MRXNPFEDSA-N 427.371 4.279 0 1 IIAF O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2cc[nH]c12 13760431 WPFSGXCJMOESPT-UHFFFAOYSA-N 433.581 4.110 0 1 IIAF CC(=O)Nc1ccc(C[C@H]2N[C@H](C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CS2)cc1 40979511 JIIHJUDJVZGBPD-DQEYMECFSA-N 443.572 4.429 0 1 IIAF C[C@@]1([C@@H](O)c2ccc(Br)cc2)OC(=S)N(c2ccc(F)c(Cl)c2)C1=O 72177669 TXXCSMRCEMUUOZ-YOEHRIQHSA-N 444.709 4.382 0 1 IIAF CC(=O)O[C@@H]1[C@H](O)C[C@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)C(C)=CC[C@@H]2C1(C)C 86053152 IWZTUNIAOIXHOT-LIYDGPOYSA-N 440.536 4.483 0 1 IIAF biogenic O=S(=O)(c1ccccc1F)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccccc4)cc3[C@H]21 95877462 OJNVVVREYXOLJU-ANJVHQHFSA-N 438.524 4.031 0 1 IIAF O=C(c1ccccc1-n1cccc1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1 116821798 NEQSWLJKOUNMBW-SZPZYZBQSA-N 435.531 4.143 0 1 IIAF O=C(NCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)[C@H]1C[C@@H]1c1ccccc1 140460463 BRAGRHFEIYNRST-UXHICEINSA-N 432.395 4.031 0 1 IIAF COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)ccc1OC(F)(F)F 141832642 IWADCUQKACLNKJ-TZMCWYRMSA-N 447.413 4.107 0 1 IIAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=N[C@H]1CC[C@H](O)CC1 473165209 RLQXQQDHWBWKJH-HDJSIYSDSA-N 429.879 4.135 0 1 IIAF CCOC(=O)c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587002565 WTCSUHOGPFAMSD-ZZXKWVIFSA-N 429.270 4.444 0 1 IIAF COc1cccc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c12 587140647 HNMNWLJWOVFXOK-INIZCTEOSA-N 425.913 4.430 0 1 IIAF O=C(O)c1cc(F)cc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c12 587153971 HDSAHLABXNOTAG-UHFFFAOYSA-N 429.404 4.007 0 1 IIAF CCCC(=O)N(c1nc(C)c([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)s1)C1CC1 587451377 NXTWKABYHAFVPJ-MWTRTKDXSA-N 426.538 4.418 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)[C@H]2C1 587585163 CNVWULZPTHALCE-URXKWEQPSA-N 437.492 4.370 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN([C@@H](C(=O)O)c3ccccc3)CC2)N1 587770218 RHAOQSBUUUSFLL-VBKZILBWSA-N 447.348 4.239 0 1 IIAF COc1cc2cc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(O)nc2cc1OC 587779951 WYKIVFFLXKANBN-FVINQWEUSA-N 447.304 4.483 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2c[nH]c(C(=O)O)c2)N1 587794153 SZCJFQLLAYCBNG-LAJNKCICSA-N 429.289 4.441 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CS(=O)(=O)c2ccc(Cl)cc2)N1 587850458 QEQHKCCLIUIQFR-VOJFVSQTSA-N 446.769 4.465 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cn2cc(Br)ccc2n1 587869261 FTSGTZGSURSAMK-UHFFFAOYSA-N 429.249 4.187 0 1 IIAF COC(=O)c1ccc(-n2c(O)cc(-c3cccc(Cl)c3)c2O)c(O[C@@H]2CCOC2)c1 587926334 XGFYJFLXHFJTBW-MRXNPFEDSA-N 429.856 4.163 0 1 IIAF CCc1cc(O)ccc1[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963154773 FHZCBGVQFBSPCQ-RUZDIDTESA-N 432.520 4.342 0 1 IIAF COc1ccc2c(c1OC)[C@@]1(CC[C@H]1C1CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807166 JDNOVXSXTZVSIJ-DCFHFQCYSA-N 444.531 4.468 0 1 IIAF COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(C(F)(F)F)cc3)n2)cn1 1857645197 SPQJJEDRHLANSN-UHFFFAOYSA-N 440.385 4.004 0 1 IIAF O=C(CSc1nnc(Cn2c(C(F)(F)F)nc3ccccc32)o1)Nc1ccccc1 1911576190 AJTUZZVTTUKHQK-UHFFFAOYSA-N 433.415 4.217 0 1 IIAF C[C@H](C(=O)NC1CC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@H](C)[C@@H]2[C@H]1O 2356376451 SRFOQZUHHOLZKN-LEAHKXELSA-N 445.579 4.054 0 1 IIAF O=C(Nc1ccc2c(c1)OCCO2)[C@H](C1CC1)n1c(=O)c(-c2ccco2)nc2ccccc21 95568632 GXNMBLXSYWLXHP-QHCPKHFHSA-N 443.459 4.018 0 3 IIAF CCCCc1nc(C)c(C(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 1533781 DDDKNWUZYAJDHO-UHFFFAOYSA-N 448.519 4.485 0 1 IIAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccoc2)ccc1OC 4053906 ODOKIDWISUPGSS-LADGPHEKSA-N 434.492 4.138 0 1 IIAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4310448 LQJBUSORTVMUJX-YZGWKJHDSA-N 437.943 4.278 0 1 IIAF O=c1c2c3c(sc2nc2n1N=C(c1ccc(Br)cc1)CS2)CCCC3 6005400 SURWBFSCWSHGNK-UHFFFAOYSA-N 432.368 4.457 0 1 IIAF Cc1nnc2n1-c1ccc(NC(=O)C3CCN(Cc4cccc(Cl)c4)CC3)cc1CC2 40898388 ZKZKCJJYCUOIKT-UHFFFAOYSA-N 435.959 4.178 0 1 IIAF CC[C@@H](C)NC(=O)c1cnc(NC2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144174 SMRYBZAOEHNBJD-CQSZACIVSA-N 428.533 4.052 0 1 IIAF CCCCC[C@H](C[C@@H](OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O 85596863 RAUINVXOYGRIQZ-ZJSXRUAMSA-N 449.588 4.147 0 1 IIAF biogenic,in-vitro CCO/C(O)=C1/C(C)=Nc2nc(SCc3cccnc3)nn2[C@@H]1c1ccc(OC)cc1 102371883 YPANRSDUFLZCIO-LAFOYAEKSA-N 437.525 4.476 0 1 IIAF CCCS(=O)(=O)N1CC([C@H](NC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)C1 103263736 YWPDEJOQYNUKLM-LJQANCHMSA-N 441.380 4.136 0 1 IIAF Cn1cc(-c2nc3ccc(-c4ccccc4)nc3n2-c2ccc(C3(N)CCC3)cc2)c(N)n1 169705883 KFUFJFNSMNDKIE-UHFFFAOYSA-N 435.535 4.408 0 1 IIAF Cc1ccc(-n2cccc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)c2=O)cc1 205818345 GGWSDEWIQKTJQS-HMAPJEAMSA-N 436.471 4.219 0 1 IIAF C/C=C(\C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C 255197006 ATLKEQLPGRQWQA-SXXOWLQRSA-N 430.585 4.118 0 1 IIAF C[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@H]21)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O)[C@@H](C)C(=O)O 255280663 XKZGVUXZVXHEQV-DHNUBGKDSA-N 448.644 4.107 0 1 IIAF O=C(N[C@@H]1CCc2ccccc21)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 299878939 JZAUBMAYGKHRGY-YMPZKCBVSA-N 436.552 4.263 0 1 IIAF COC(=O)c1cccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c12 587140822 RVLTYUIGMOIWLH-UHFFFAOYSA-N 443.431 4.096 0 1 IIAF Nc1ccc(-c2ccc3nc([C@@H](N)CCCNC(=O)OCc4ccccc4)[nH]c3c2)cc1N 587260353 VWHKVPBHGLEIPJ-FQEVSTJZSA-N 444.539 4.101 0 1 IIAF C[C@]1(c2ccc(S(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587361247 SPHJOZKLOXNYFN-FYYLOGMGSA-N 426.465 4.209 0 1 IIAF CCOC(=O)C[C@@]1(c2cccc(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417093 ILIHIMIDPLOSFY-IERDGZPVSA-N 431.282 4.054 0 1 IIAF COc1cc2c3c(c1)O[C@@]1(C(CN=O)=COc4cc(Br)ccc41)[C@@H](C2)C3=O 587420036 VUFXUKRSYPIRFS-MGPUTAFESA-N 428.238 4.143 0 1 IIAF COc1cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1S(=O)(=O)C(F)F 587508055 RHWYJJLCKRUDQP-QFIPXVFZSA-N 436.476 4.451 0 1 IIAF CCn1ncc(Br)c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540154 LGIQMHMCRJLCPL-OXQOHEQNSA-N 429.270 4.248 0 1 IIAF Nc1nc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1-c1ccccc1 587552013 MHNDRGIBOOPJSM-UTKZUKDTSA-N 433.851 4.516 0 1 IIAF CC(=O)Oc1cc(OC(C)=O)cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587601498 SKWWQQPGUFLYCA-DHLKQENFSA-N 448.427 4.120 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)C2CCCCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587800768 YYUVKSZCUODEJI-ASSNKEHSSA-N 440.353 4.420 0 1 IIAF CCS(=O)(=O)c1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587845834 BNTBQXYQPNDLSY-BUXKBTBVSA-N 426.351 4.180 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3CCOCC3)s2)N1 587849621 UNPFJVBEBBFTRM-HXPMCKFVSA-N 425.367 4.284 0 1 IIAF CO[C@H](C)COC1CCC(c2nc3c(I)cnc(Cl)c3[nH]2)CC1 587951658 IFVIMKPSFKYSEX-KPPDAEKUSA-N 449.720 4.294 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2Cl)NC[C@H]2CC(=O)N(C)c3cccc1c32 963024763 LTIAKSZEMGYDMK-MCMMXHMISA-N 433.335 4.244 0 1 IIAF Cn1c(Cl)nc(Cl)c1[C@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963168201 GNJCHBYFTQKFRW-XCBNKYQSSA-N 428.625 4.087 0 1 IIAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(Br)nc2)N1 963169100 GWZSZTZNRYSPAQ-QMTHXVAHSA-N 435.627 4.205 0 1 IIAF CC(C)(C)c1ccc([C@@]2(C3CCNCC3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963233632 PEHJESLQQPLTCB-LSYYVWMOSA-N 443.591 4.374 0 1 IIAF COc1cccc([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1OCc1ccc(C)cc1 963493038 UXYIWJCYUCQWDL-URXFXBBRSA-N 433.504 4.285 0 1 IIAF COc1cc(N(CC2CC2)c2ccc(C)c3ncccc23)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772605946 JIVYTDGWQIESCZ-MOPGFXCFSA-N 431.492 4.398 0 1 IIAF COc1ccccc1CN[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]21CCC(=O)NC1CC1 2356816186 CYRMTESEMRZAPW-DDOAZUFRSA-N 428.617 4.180 0 1 IIAF Cc1nc(-c2cccs2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)NCc2ccccc2)n1 2356821464 GBCJCAWBNBCCDB-PCCBWWKXSA-N 447.608 4.191 0 1 IIAF CC(C)CCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O 2925061 XABRTVSGOJIHIL-UHFFFAOYSA-N 446.985 4.458 0 1 IIAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)cc1 4051085 CCQCTRIJYPUPBC-NOZRDPDXSA-N 430.504 4.372 0 1 IIAF CC[C@H](/C=C/C(=O)OCCN(C)C)[C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O 26824443 IJRWRMFNPYXLPH-GDVSOLFFSA-N 433.633 4.236 0 1 IIAF C[C@H]1CN(c2ccc3cc(F)ccc3c2)CCN1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 28821523 RRWISUYOSRHAFZ-QYBDOPJKSA-N 447.554 4.292 0 1 IIAF CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CC[C@@H]1CC(=O)O 29052733 JLMXPPJRQCIPMP-GFCCVEGCSA-N 449.887 4.030 0 1 IIAF Cc1oc(-c2ccc(Cl)cc2)nc1CCOc1ccc(C[C@]2(C(=O)O)CCCO2)cn1 34717788 LZXNJBFDMZQYBM-QHCPKHFHSA-N 442.899 4.496 0 1 IIAF CCOC(=O)CN[P@](=O)(OCC)[C@H](NC(=O)OCc1ccccc1)c1ccc(C)cc1 38562435 NQJKMGCYSMVIFG-JCOAXYOVSA-N 448.456 4.302 0 1 IIAF biogenic COc1cc(CNc2nc3cc(N)cc(N)c3nc2-c2ccccc2)cc(OC)c1OC 40411515 OMZKQPBRHRPQRH-UHFFFAOYSA-N 431.496 4.099 0 1 IIAF N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1 40973619 RWNHQNVWRHMYOS-UHFFFAOYSA-N 433.899 4.271 0 1 IIAF Cc1ccc(C(C)C)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 95553307 IHPLUPGCOJHSKV-NRFANRHFSA-N 437.565 4.458 0 1 IIAF CCNC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 101505854 QNTHRQYZEIGUHC-CALCHBBNSA-N 427.420 4.383 0 1 IIAF CC(C)(C)n1nnnc1[C@@H](NCCNc1ccnc2cc(Cl)ccc12)c1ccccc1 103224735 BZHNXUGSEYLWLG-NRFANRHFSA-N 435.963 4.421 0 1 IIAF CC1=C(N(CCCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21 115235555 DQPJRVPOUOJLDL-UHFFFAOYSA-N 445.484 4.196 0 1 IIAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3C[C@](C)(C(F)(F)F)Oc4ccccc43)cccc21 143562806 AJZCZMNZIRAUDA-FOIQADDNSA-N 434.418 4.312 0 1 IIAF O=C(Nc1ccc(OC2CCN(C(=O)C3CCCC3)CC2)nc1)N1Cc2ccccc2C1 167569928 NFYFUHDQZDBOQI-UHFFFAOYSA-N 434.540 4.189 0 1 IIAF O=C(C[C@@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261149431 OOQJGWPOJZCKHM-PMVMPFDFSA-N 440.628 4.435 0 1 IIAF CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(Cl)cc4)c3cc21 473126349 SEUCLHIHSBSHOP-UHFFFAOYSA-N 426.860 4.278 0 1 IIAF O=S(=O)(Cc1nc2c(F)c(F)c(F)c(F)c2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950689 KWZPRNRZZPSRNG-UHFFFAOYSA-N 442.438 4.052 0 1 IIAF COC(=O)c1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1OC 586986481 XXKJUMAQKLICSN-GOSISDBHSA-N 444.329 4.306 0 1 IIAF COC(=O)[C@H]1C(=O)N(C(C)C)c2sccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587536308 UGFKPJKXTLQJTQ-DVECYGJZSA-N 439.533 4.032 0 1 IIAF Nc1ncccc1[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569630 ITQMNLUEVPPHHO-SQJMNOBHSA-N 428.419 4.414 0 1 IIAF CCn1cc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2C(=O)C(=O)OC)cn1 587628466 TYPXEAZRYYHKEZ-UHFFFAOYSA-N 433.308 4.445 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(c2ccc(Br)cc2)N1 587686181 ZTBIRZOPMWPEFG-HUTHGQBESA-N 443.110 4.213 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1COC[C@@H]2CN(Cc2ccccc2)C1 587772570 HZDZBIPMOSBNNY-RTNRFSENSA-N 445.376 4.096 0 1 IIAF Cc1nc(COc2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2)no1 587789590 ACVKPTFSPFNYAY-GIPWTMENSA-N 432.293 4.482 0 1 IIAF CCOC(=O)C[C@@]1(c2ccccc2OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587811370 ZLYRKBRRTJBCBK-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF COc1ccc([C@]2(CCCC(=O)O)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c(OC)c1 962573484 SBVPBIDPCNYFCU-IVCQMTBJSA-N 443.540 4.096 0 1 IIAF O=c1c2c3c(sc2ncn1Cc1ccc2ccccc2c1)C[C@H](NC[C@@H]1CCCO1)CC3 1772619802 DQFDWMPBHJDERV-RTWAWAEBSA-N 445.588 4.285 0 1 IIAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc([C@H](C)O)ccc3s1)CCNC2 1857600594 SFQRFAFJMLGSCS-ZDUSSCGKSA-N 444.626 4.050 0 1 IIAF COC1=C(C(C)C)CCC=C(C)[C@@H]2O[C@](C)(O)[C@@H]3C(=O)OC(=C(C)CC[C@H](C)OC1=O)[C@H]23 2356597640 PEXHFEGDQPVGAS-FTLSEIEPSA-N 448.556 4.165 0 1 IIAF CO[C@@H]1C=CC=CC=CC[C@H](O)[C@H](C)[C@H](O)C(C)=CCCc2cc(O)cc(c2)NC(=O)C1 2356700526 RRGRSZXGHYXFPP-CEKSUIHGSA-N 441.568 4.045 0 1 IIAF CC(C)[C@H](CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O)N(CCc1ccccc1)N=O 13659541 AAHIQHMZMVVGBW-GOTSBHOMSA-N 440.548 4.445 0 3 IIAF Fc1ccccc1N1CCN([C@@H](c2cccs2)c2nnnn2CCc2ccccc2)CC1 32303489 WPHIDJCZIKTYNE-QHCPKHFHSA-N 448.571 4.028 0 3 IIAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)Nc2ccccc2)no1 61895730 YZFFZRPZAFKLPO-SFHVURJKSA-N 435.528 4.325 0 3 IIAF CCCCCCC1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCOCCO 4212670 JGBKJMVRIIWLEV-JWQCQUIFSA-N 438.568 4.493 0 1 IIAF CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(NN)=N2 13450121 JPKYESBMQSPUMY-UHFFFAOYSA-N 442.544 4.164 0 1 IIAF COc1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1 13736223 AYWZDQSVYRGCLX-DEOSSOPVSA-N 428.488 4.261 0 1 IIAF Cc1ccc(S(=O)(=O)N(C)NP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 28263868 NAFOHYKIAAHSAW-UHFFFAOYSA-N 432.438 4.386 0 1 IIAF NCCCCNCCCNCCCCNC(=O)N1c2ccccc2Sc2ccccc21 28705569 MXBHDQJXIIOJMJ-UHFFFAOYSA-N 441.645 4.087 0 1 IIAF O=c1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cccn1O 29128818 ROXDKSYNRMRPOM-UHFFFAOYSA-N 448.500 4.273 0 1 IIAF COc1ccc(Oc2nc(NC[C@@H]3CCCO3)nc(N3CCC[C@@H]4CCCC[C@@H]43)n2)cc1 82066751 ULFNVCMNURMWEC-YYWHXJBOSA-N 439.560 4.422 0 1 IIAF COc1ccc(/C=C(/[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)[N+](=O)[O-])cc1 84670633 HOBARODXGCPIQP-YTMAHBJJSA-N 438.505 4.341 0 1 IIAF CCN(CC)c1oc2cc(OC)ccc2c(=O)c1Cc1c(O)ccc2c(C)cc(=O)oc12 101143880 OJPIWGIXCLHEJZ-UHFFFAOYSA-N 435.476 4.359 0 1 IIAF O=C(Nc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1)C(=O)c1c[nH]c2ccccc12 164756243 UNHGSCQMRPVKJA-UHFFFAOYSA-N 447.458 4.318 0 1 IIAF S=C1NNC2(N1)[C@H]1CCC[C@H]2[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 169306296 OUVALOWJDMPOEB-INDMIFKZSA-N 433.408 4.474 0 1 IIAF COC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 169709703 MHSOFDZKCQITED-VPWXQRGCSA-N 447.482 4.190 0 1 IIAF CCCOC(=O)[C@@H]1[C@@H](C(=O)OCCC[Si](C)(C)C)[C@H]2CC(=O)[C@H]1c1cc(O)ccc12 197962281 LKMPYIABNGXFSQ-NRDMVMEKSA-N 432.589 4.003 0 1 IIAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)C(=O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2 255268118 SSJCBJPSMYGDDE-AKXHKXRESA-N 444.612 4.152 0 1 IIAF COc1cc(-c2ccc3[nH]cc(C(=O)C4CC4)c(=N[C@H]4CC[C@H](N)CC4)c3c2)ccc1O 473194434 FXVKYEQFXIXMCA-WGSAOQKQSA-N 431.536 4.312 0 1 IIAF CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2c(O)ccc[n+]2[O-])cc1 474609993 YPVVQTPKJTWXIJ-UHFFFAOYSA-N 432.929 4.444 0 1 IIAF Brc1cnc(Br)c2[nH]c(-c3csc([C@@H]4CCCO4)n3)nc12 587015830 CFZJWMAPKALSNQ-QMMMGPOBSA-N 430.125 4.458 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3cc4c(cc3[nH]2)OCO4)[C@H]1c1ccccc1Cl 587063629 XRNJFVFHOTWAEA-LHSJRXKWSA-N 427.888 4.039 0 1 IIAF COc1cc2c3c(c1)O[C@]1(c4ccc(C)cc4Oc4cccc(NCCN)c41)[C@@H](C2)C3=O 587433834 XINVMUCRSPMIAE-HFJWLAOPSA-N 428.488 4.171 0 1 IIAF C[C@]1(CC(=O)NCc2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546080 IDUWQFBDJABVGC-ZJSXRUAMSA-N 437.879 4.472 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@H](F)C1 587567032 BLMLJXGLZXIRIG-STSQHVNTSA-N 429.444 4.072 0 1 IIAF CC(=O)C[C@@]1(C(F)(F)Br)N[C@H](C)Cc2ccc(F)c(Br)c21 587707491 WDKIRWVVQBUMJO-FUXBKTLASA-N 429.074 4.285 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C(=O)OC(C)(C)C)CC[C@@H]2F)N1 587740521 XSLKQPNGMGEPCU-CILWKZBWSA-N 431.321 4.297 0 1 IIAF CCOC(=O)c1c(N)oc(C)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587747159 PJCJEGXXTVISRK-UGZDLDLSSA-N 425.298 4.046 0 1 IIAF O=C(Oc1c([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)ccc2cccnc12)c1ccccc1 962915371 VQGUSYLLZUKIHW-NZQKXSOJSA-N 442.446 4.281 0 1 IIAF Cc1ccc(C)c([C@]2(c3ccccc3C(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963014810 AOEVXYPQYYNRTM-DNOBIOAJSA-N 426.516 4.347 0 1 IIAF COc1ccc([C@]2(c3c(N)nc4n3CCC4)NCCc3c(Cl)cc(Cl)cc32)cc1 963114971 YJYYPKPVXLDDRJ-QFIPXVFZSA-N 429.351 4.165 0 1 IIAF CC(C)C(C/C=C1/C[C@](CO)(COC(=O)c2cn(C)c3ccccc23)OC1=O)C(C)C 1772611616 JSXUDEUMWQFINT-DKZUSZBYSA-N 427.541 4.258 0 1 IIAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CCS2 1857569070 CZWWWHJRZSIMNQ-VOGSPBGVSA-N 439.516 4.109 0 1 IIAF COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC(C)C 1857633659 PLBFRTZUKAUTAA-UHFFFAOYSA-N 436.390 4.214 0 1 IIAF CC(C)CN=c1[nH]c(-c2ccccc2)cc2c(-c3ccc(C(=O)NC4CC4)cc3)cnn12 1911574766 ZBVXNQUDUXDUOZ-UHFFFAOYSA-N 425.536 4.445 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCOc1ccccc1 4051002 LBNLAXQUWARKOQ-ZCYQVOJMSA-N 430.504 4.372 0 1 IIAF CN(C(=O)/C=C/c1ccc(O)c(F)c1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1 13650008 ACTKGBRZPSTSDZ-OQLLNIDSSA-N 446.544 4.209 0 1 IIAF COc1ccc(Cc2nccn2Cc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1 28759934 MXHWGGVFTAYENC-UHFFFAOYSA-N 441.487 4.481 0 1 IIAF CC(=O)O[C@@H](c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1ccccn1)C(C)C 29228654 YVBBPBLEBUGKQF-HXUWFJFHSA-N 447.413 4.454 0 1 IIAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCc1c(Cl)ccc(F)c1Cl 40864807 SZSQAKDNRSCZOY-UHFFFAOYSA-N 436.318 4.477 0 1 IIAF CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1 49018626 RHQJLSVFJVOPOM-UHFFFAOYSA-N 446.617 4.469 0 1 IIAF COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(C)cc3)n2)c1 49049976 ZQLIPSJTSQQHGB-UHFFFAOYSA-N 426.494 4.351 0 1 IIAF O=C(c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)N1CCC[C@H]1c1ccccc1 103303047 VLZTZFFNDKJWSH-SFHVURJKSA-N 435.434 4.370 0 1 IIAF Clc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12 117686763 YKDDWNDRNJMVDF-UHFFFAOYSA-N 448.962 4.296 0 1 IIAF COc1cccc(CNC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)c1OC 167467477 AZHBHLLSQGPCMF-UHFFFAOYSA-N 431.492 4.182 0 1 IIAF O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1Cn1cc(O)n(-c2ccc(F)cc2)c1=O 169717592 IYOGPADIEKGFFV-UHFFFAOYSA-N 436.226 4.018 0 1 IIAF CC1(C)CCN(c2cccc(Nc3cc(-c4cccc(C(=O)O)c4)nn4ccnc34)n2)C1 207396111 IPHGZXOCVGUULA-UHFFFAOYSA-N 428.496 4.469 0 1 IIAF CC(C)C[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 255228759 LURCZQZSQSJVFE-HHWPPGPXSA-N 436.677 4.381 0 1 IIAF Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(-n2cccn2)cc1 299845562 HOWBQLKTQUEXHG-YKSBVNFPSA-N 429.568 4.496 0 1 IIAF O=S(=O)(Cc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1)C1CCCC1 586925415 ZHPHQYDNUZHKHY-UHFFFAOYSA-N 427.242 4.081 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc([C@@H](N)N=O)cc3[nH]1)N2 587031144 LVAAIQBBYXLIOS-CCFACJMYSA-N 428.543 4.414 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2c(F)cnc(Cl)c2[nH]1)c1cc(F)ccc1F 587140198 IKYKNHLJTPSGSX-UHFFFAOYSA-N 438.818 4.496 0 1 IIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(Cl)cnc2[nH]1 587141041 NNYNWPMFSNACPV-OAHLLOKOSA-N 431.320 4.470 0 1 IIAF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@]1(C2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333211 BOXGNXMDTNRRSB-CAVDFQHHSA-N 425.456 4.412 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)OCC)C1)CC2=O 587490515 XTBGPLMUDVLWOC-OSPHWJPCSA-N 447.528 4.011 0 1 IIAF CN(C)/C=C\[C@]1([C@@H]2CN(Cc3ccccc3)CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587513875 LMZREEYIFQUKMJ-ZSETUDKCSA-N 446.591 4.246 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594526 MSCQFDYNXDIOEG-HEQWUDFDSA-N 437.492 4.370 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CS(=O)(=O)c2ccc(Cl)cc2)N1 587851307 VNCDURHMHZYYRQ-ADLMAVQZSA-N 446.769 4.465 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1n[nH]c(C)c1Br 587863463 ACQYVNFRZMBVJH-UHFFFAOYSA-N 443.223 4.450 0 1 IIAF CCCc1noc(-c2cccnc2-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)n1 587867874 DIYJMLHQHWEGIN-UHFFFAOYSA-N 430.390 4.359 0 1 IIAF Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1cc2ccccc2nc1C3 653729362 ZPAYHZRIBLQGNL-JCYYIGJDSA-N 426.560 4.139 0 1 IIAF O=C(Nc1ccccc1)Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12 653759933 BKGGNZPNCWNCBQ-UHFFFAOYSA-N 426.440 4.035 0 1 IIAF CON/C=C(/C(=O)Nc1ccc(Cl)cc1Cl)[C@@]1(C)NCCc2ccc(F)c(C)c21 962088382 FWGLSLSOVVTQQJ-FWZXEQAJSA-N 438.330 4.475 0 1 IIAF Cc1ccc2c([C@H]3c4scnc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cn(C)c2c1 963131693 AXBJUWDDIYSTEZ-ROUUACIJSA-N 427.526 4.279 0 1 IIAF C[C@@]1(Nc2ccc(C(F)(F)F)cn2)CCC[C@H]1NC(=O)c1ncccc1-c1ncccn1 1772618137 IMHKGWNNBCVUBB-IIBYNOLFSA-N 442.445 4.106 0 1 IIAF COC(=O)c1cc(=O)c2cc(NC(=O)NC3c4ccccc4-c4ccccc43)ccc2[nH]1 1857755110 FANQRXRSNHZSST-UHFFFAOYSA-N 425.444 4.206 0 1 IIAF CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@H](CC(N)=O)CCC3 1857756839 LPRPBURDSGRQIQ-AWEZNQCLSA-N 448.947 4.181 0 1 IIAF COc1cc(OC)c2ccc(=O)oc2c1[C@H](CCN1CCCC1)c1ccc2c(c1)OCO2 13661168 VWXRULOKHPLOIR-QGZVFWFLSA-N 437.492 4.157 0 3 IIAF O=C(Nc1cccc2cnccc12)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O 5983632 BPBSWQLSCHIIFU-UHFFFAOYSA-N 442.909 4.039 0 1 IIAF CCCCCCOc1ccc(/C=C/C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1 28000917 OXRKVTBERXJUQW-QGFLDLQWSA-N 449.511 4.323 0 1 IIAF O=C(NCC1(O)CCCCC1)c1cnc(Nc2cccc(Cl)c2)nc1C(F)(F)F 28645351 FIPRYNJHSXMAOS-UHFFFAOYSA-N 428.842 4.317 0 1 IIAF O=C(NCCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1Nc1ccccc1 45356268 MJDDNDQWSXSOPN-UHFFFAOYSA-N 444.583 4.091 0 1 IIAF CCCCC(C)(C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCSc1nc(C(=O)O)cs1 59783672 NZYBIQJYXRPCLZ-AFDQWNBZSA-N 426.604 4.058 0 1 IIAF O=C1NCc2[nH]c3c(ccc4cnc(/C=C/c5cccc(CCN6CCOCC6)c5)cc43)c21 72139831 RGWMWOOWHJUGFL-GQCTYLIASA-N 438.531 4.005 0 1 IIAF O=C(NC1CCN([C@@H](c2cncnc2)c2ccc(Cl)cc2F)CC1)c1cccc(F)c1 72184542 QRQNVSQURDEWOA-QFIPXVFZSA-N 442.897 4.392 0 1 IIAF CCCS(=O)(=O)NCCc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@H](NC)CC2 143329552 PUNDURVJDDAGII-XZOQPEGZSA-N 435.033 4.072 0 1 IIAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)c1ccc2[nH]ccc2c1 148573867 XGCYNSBXTJMXAI-LJQANCHMSA-N 433.533 4.103 0 1 IIAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(O[C@@H]3CCCOC3)c2)n1 221308375 IIGLRLGNWGDJOW-PWIZWCRZSA-N 426.517 4.189 0 1 IIAF COc1cc(-c2nncn2C)ccc1Nc1ncc2c(C)cnc(NCC(C)(C)C)c2n1 224071633 YMYIXOQDSGRAGJ-UHFFFAOYSA-N 432.532 4.339 0 1 IIAF NC(=O)NC[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 254025977 XOKJAUGNWNNLFZ-NXHRWCDGSA-N 442.915 4.146 0 1 IIAF CC1=C2C[C@@H]3[C@H](C[C@H](O)[C@@H]4C[C@H](O)CC[C@]43C)[C@H]2CC[C@H]1[C@H](C)[C@H]1[C@@H](O)C[C@H](C)CN1C 255213690 GRTDQRFJWHCECY-IACNVRRNSA-N 445.688 4.234 0 1 IIAF Brc1c[nH]c2nccc(-c3nc4cccc(I)c4[nH]3)c12 587004609 XUQCSRPPVLDDRA-UHFFFAOYSA-N 439.054 4.473 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(Cl)cc(Br)c1OCC(=O)O)O2 587378991 YNWQELMNSSAKSY-HNNXBMFYSA-N 440.677 4.163 0 1 IIAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)cc2c1=O 587528376 YJRSHWDKYZOKIR-SANMLTNESA-N 431.488 4.464 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C1CN(C(=O)OC(C)(C)C)C1 587863549 NHBKYUGSCAPJFH-UHFFFAOYSA-N 425.407 4.085 0 1 IIAF CC(=O)C[C@H](c1ccccc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12NCCc1ccc(O)cc12 963353347 QYWXJUWVPZCYCJ-RMXYQJDTSA-N 427.500 4.080 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@@H]1C(=O)NCCCOC 4153338 LKBKDBZXNYCABU-ILBGXUMGSA-N 432.520 4.483 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCOc1ccccc1 4153933 ZQVBZLCATSQHCV-FYYLOGMGSA-N 436.533 4.434 0 1 IIAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccccc3)CO[C@H]12 4236486 YVZRZFNJUXVJCO-ZYQDXHPFSA-N 446.503 4.352 0 1 IIAF biogenic CCCCCC[C@H]1Cc2cc(OC)c(OC)cc2[C@@H](C(C(=O)OCC)C(=O)OCC)O1 8019479 CPAPFBUNJBHHMJ-JTSKRJEESA-N 436.545 4.399 0 1 IIAF CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCCC1 27653156 KMQAVDUVVBJBAN-DENIHFKCSA-N 430.589 4.080 0 1 IIAF CCn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 28018920 CMWRRNPRWLSKFN-CSZVXOJQSA-N 442.559 4.066 0 1 IIAF CC(=O)O[C@@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]32C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@]21C 34445115 HNSGSRVVIJFFGB-QMXYAEKJSA-N 446.628 4.459 0 1 IIAF O=C(Cc1ccccc1)N[C@@H](Cc1c[nH]c2cc(OCc3ccccc3)ccc12)C(=O)O 40577024 IZWISKJFAJKRAP-DEOSSOPVSA-N 428.488 4.102 0 1 IIAF Cc1cc(CN2CC[C@@H](N3CC(c4ccccc4)(c4ccccc4)OCC3=O)C2)ccc1O 45192570 MBLQVNRNNONSHE-RUZDIDTESA-N 442.559 4.078 0 1 IIAF Cc1ccc2[nH]c(C(=O)Nc3ccccc3C(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2c1 45300822 OSPBWOIMBJZTFK-HSZRJFAPSA-N 441.487 4.154 0 1 IIAF O=c1ccn(CCOc2ccc(Cl)cc2Cc2cc(Cl)cc(Cl)c2)c(=O)[nH]1 73167674 XBHUXCBRDVUJLQ-UHFFFAOYSA-N 425.699 4.167 0 1 IIAF O=C(Nc1cccc(Nc2nc(-c3ccc4c(c3)OCO4)c3nc[nH]c3n2)c1)N1CCCC1 84604292 PJGYCXFVNUACJA-UHFFFAOYSA-N 443.467 4.120 0 1 IIAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OCCO5)CC2)cc1 586954515 DWPGRVKTHRKYCO-UHFFFAOYSA-N 441.553 4.026 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cncc(Cl)c3[nH]2)C[C@@H](C)O1 586968326 MYRWFZIVXRIBDW-BETUJISGSA-N 440.960 4.460 0 1 IIAF CCOC(=O)CC[C@]1(c2ccccc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587411067 BLDLPHAJPPQOKS-OPAMFIHVSA-N 445.309 4.444 0 1 IIAF CCOC(=O)C[C@]1(c2cc(F)cc(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426534 DDZNQWIGGTVZGD-IIBYNOLFSA-N 449.272 4.193 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(F)(F)C1 587556270 NWFRBYKRQWWJMN-JTSKRJEESA-N 447.434 4.369 0 1 IIAF CC(=O)Nc1ccc(NC(=O)C[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587742296 KIGYNKWDMMPZQA-LAJNKCICSA-N 448.336 4.325 0 1 IIAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cnn(-c2ccccc2)c1N 587863120 RGCYRMLXSIAPII-UHFFFAOYSA-N 427.386 4.034 0 1 IIAF Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC[C@H](C(=O)NCCCN2CCCC2)C1 618007118 JUMNBASSXXDEFM-FQEVSTJZSA-N 445.007 4.118 0 1 IIAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12N[C@H](CC)Cc1c2[nH]c2ccccc12 962958027 ZXWKYQPMMRUXTI-PCGJDWNTSA-N 431.580 4.373 0 1 IIAF O=C(O)c1cccc2c1CCN[C@@]21c2ccccc2OC(=O)[C@H]1[C@@H]1CCCc2ccccc21 963136216 ZFNPTXWYVZQQKD-NMJGOYCLSA-N 439.511 4.429 0 1 IIAF O=C1[C@H](Cc2ccc(F)cc2)[C@]2(C=CN1C[C@H]1CCCO1)NCCc1cccc(Cl)c12 963391634 VWOLMTWERBQUOM-CZSZKKDXSA-N 440.946 4.214 0 1 IIAF CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(C4=NCCCN4)c3)CC2)[C@H]1c1ccccc1 1772645502 KRSBAKGQEOMPBB-XJABCFGWSA-N 447.583 4.402 0 1 IIAF CCC(CC)C(=O)N1CC[C@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@H]1c1cccs1 2356289354 UODIOORHTTVOLB-QTEQDKRBSA-N 432.561 4.146 0 1 IIAF CN[C@@H](C)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C 2356535927 CKPYTJMQMXEYGC-QZRISIKWSA-N 430.677 4.115 0 1 IIAF COc1ccc(CCn2c(-c3ccc(N(C)C)cc3)nc3ccccc3c2=O)cc1OC 27656637 PGOXZGPUTFMGHP-UHFFFAOYSA-N 429.520 4.389 0 1 IIAF COc1cc2c(cc1OC)-c1cc(N(C(C)=O)c3c(C)cc(C)cc3C)nc(=O)n1CC2 29249332 PVAKQAGZUGLINZ-UHFFFAOYSA-N 433.508 4.093 0 1 IIAF COC(C)(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)COC(=O)CCC(=O)O 45338324 RFNXGDFVPBQODH-CYMHYUIHSA-N 432.557 4.477 0 1 IIAF O=C1OC2(CCN(c3nc4cc(Br)ccc4[nH]3)CC2)CN1c1ccccc1 64750300 VNMDTHYZNXLTIK-UHFFFAOYSA-N 427.302 4.321 0 1 IIAF Cc1cccc(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1C 68249619 MHVYWHNMBRDTMC-BWKNWUBXSA-N 426.507 4.108 0 1 IIAF C[C@]12CC[C@H](SCCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 71330386 PGJBYGWJGAPQTG-WQFRYHCKSA-N 434.642 4.338 0 1 IIAF O=C(Nc1nc2ccccc2n1-c1ccccc1)c1ccc2cc3n(c2c1)CCCNC3=O 73221637 YARFNYLGLQVPEB-UHFFFAOYSA-N 435.487 4.366 0 1 IIAF CC(=O)NCCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2ccccc2F)n1 82176076 IYOZDJRTQIRYSO-UHFFFAOYSA-N 431.471 4.461 0 1 IIAF CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2 100524385 BNJIOKAISNYAPF-PQJGELLGSA-N 431.964 4.010 0 1 IIAF CCCCn1cc(C2=NS(=O)(=O)c3cc(Br)cnc3N2)c2ccccc21 102954080 HAVURFSGNAIDEO-UHFFFAOYSA-N 433.331 4.160 0 1 IIAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2F)c1 169707121 QVFGCMZEAAJNII-OAHLLOKOSA-N 442.441 4.255 0 1 IIAF O=C(O)c1c[nH]c2cc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)ccc2c1=O 586988333 PCNKMHGXGNWZNK-UHFFFAOYSA-N 434.407 4.359 0 1 IIAF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(N)ncc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587056758 REZSGLNTXHUUQL-SFHVURJKSA-N 444.322 4.412 0 1 IIAF O=C(N[C@@H](Cc1nc2ccc(Oc3ccccc3)cc2[nH]1)C(=O)O)OCc1ccccc1 587201854 CJFGAXURWDGVOG-NRFANRHFSA-N 431.448 4.277 0 1 IIAF CCOC(=O)N1[C@H]2CC[C@@H]1C[C@@]1(C2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333216 BOXGNXMDTNRRSB-MVTBNZFJSA-N 425.456 4.412 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(S(C)(=O)=O)c1)(c1ccc(F)cc1F)O2 587385971 RVCYVSQAWYUPLH-HSZRJFAPSA-N 443.471 4.168 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C)([C@@H]1CN(C(=O)OCc3ccccc3)CCO1)CC2=O 587482457 ZYEUUQUTAHSCFV-DHLKQENFSA-N 439.508 4.106 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2OCC)CC(=O)c2ccc3c(c2O1)CCCC3 587527474 WZIZQPWONBUEIC-SANMLTNESA-N 436.504 4.347 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(O)ccc(O)c1Br 587539061 HLALJYFSEFEVGL-OXQOHEQNSA-N 429.222 4.269 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCN(C(=O)c1ccccc1)CC2 587594193 LZURVMGDIQSUTO-BKMJKUGQSA-N 429.472 4.419 0 1 IIAF COc1cc(CC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc(OC)c1OC 587660573 PVIOEACPNBSWIH-UHFFFAOYSA-N 448.450 4.111 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCO3)N1 587792218 HKQUYGVGWDCXQE-SBKAZYGRSA-N 430.277 4.331 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1c(F)cc(C(=O)NC2CC2)cc1F 587868793 SVJCYYCVZJHUAO-UHFFFAOYSA-N 438.356 4.132 0 1 IIAF COc1ccc2c(c1OC)[C@]1(CCc3ccccc3OC1)N(C(=O)c1ccccc1N)CC2 963141007 OCULWJYAKAFIBT-HHHXNRCGSA-N 444.531 4.205 0 1 IIAF Cc1cc2c(cc1O)[C@@H](c1ccc(OC(F)(F)F)c(Br)c1)N[C@H](C(=O)O)C2 963490651 LMLKHIINGWYZLM-XJKSGUPXSA-N 446.219 4.050 0 1 IIAF CCn1nc(C)c(C(=O)OC)c1[C@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963831554 HJVZELBQDPSQBH-DEOSSOPVSA-N 444.535 4.293 0 1 IIAF C=CC(=O)N1CC[C@@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)nc(C)nc32)C1 1857545279 HADBEIQOXSTOGW-MRXNPFEDSA-N 447.564 4.480 0 1 IIAF CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3cc[nH]c(=N)c3)c(F)c1)c(C)n2C 1857545438 LLIOGMJHPWCYCR-UHFFFAOYSA-N 446.482 4.401 0 1 IIAF Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1 1857621085 FOEGAUZKCUTCKY-NHCUHLMSSA-N 432.349 4.086 0 1 IIAF COc1ccc(CCN[C@@H](C(=O)Nc2ccc(F)cc2F)c2ccccc2)cc1OC 1857753266 GMZIYNKIMBQNPI-HSZRJFAPSA-N 426.463 4.494 0 1 IIAF C[C@H](c1ccc(C=O)cc1)[C@@H]1[C@H]2C=C[C@H]3[N@]1[C@@]3(O)[C@@H]2[C@@H]1CC[C@H]2CCC3(CCCC3)[C@H]2N1 2356672969 DFUBMHLAXWRLJJ-PAQWWRCQSA-N 432.608 4.251 0 1 IIAF CC1=CC[C@@H]2[C@H](C=C(C)[C@@H]3[C@@H]2[C@H](O)[C@H](C=CC=CC(=O)O)O[C@@H]2[C@H](C)CCO[C@]32C)C1 2356722774 PGBJDDGVFZUUMK-TWGSMFPBSA-N 428.569 4.292 0 1 IIAF CC(C)CCNC(=O)[C@H](C)OC1=CC2=C3C=CNc4c3n(c(=O)c3ccccc43)[C]2C=C1 2356857258 CXUVDKSBFKRXPF-INIZCTEOSA-N 428.512 4.109 0 1 IIAF Cc1cc(N2CCOCC2)nc2ccc(NC(=O)Cc3ccccc3Br)cc12 3649780 AZTBKQJVEOYYAA-UHFFFAOYSA-N 440.341 4.324 0 1 IIAF O=C(O)C[C@H](c1cccnc1)n1ccc2cc(OCCc3ccc4c(n3)NCCC4)ccc21 3988145 NNOYJUNBGWLDGM-XMMPIXPASA-N 442.519 4.475 0 1 IIAF Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2CNC=O)c1C 13782451 LVWMKLZIULEXNL-UHFFFAOYSA-N 441.553 4.204 0 1 IIAF O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CN1CCN(c2ccccc2)CC1 13782627 RDQVQURVQZZGLH-UHFFFAOYSA-N 435.527 4.008 0 1 IIAF CC(=O)Nc1cccc(-c2csc(NCCCC(=O)NCCc3ccccc3F)n2)c1 82195736 QEHOZNDQTAFABB-UHFFFAOYSA-N 440.544 4.459 0 1 IIAF COc1ccc(-c2cnc3[nH]c(-c4cc(NC(=O)N5CCCC5)ccc4F)nc3c2)cn1 103270901 ZJOXEGAXSAPIHE-UHFFFAOYSA-N 432.459 4.462 0 1 IIAF COc1cc(-c2cnn(CC(C)(C)C(=O)O)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144910416 FTVVXVHVWWPFLQ-QFIPXVFZSA-N 446.425 4.448 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc(C)c2)[C@@]12C(=O)Nc1ccc(F)cc12 169327865 YSEOUPAPFYERDD-JCYRPKCISA-N 446.478 4.449 0 1 IIAF CO[C@@]12C=C[C@]34C[C@@]1(C)C(c1ccccc1)=N[C@H]2[C@@]31CCN(C)[C@H]4Cc2ccc(O)cc21 169339119 DIWFHEYPDQRWTR-TZJKDEISSA-N 426.560 4.113 0 1 IIAF Cc1noc(C)c1-c1ccc2c(c1)[C@](CCCN1CCN(C)CC1)(c1ccccc1)C(=O)N2 219446786 KBFFLAVNSNNIQG-MHZLTWQESA-N 444.579 4.224 0 1 IIAF COc1ccccc1N1CCN(CC[C@H]2CC[C@H](NC(=O)c3cccs3)CC2)CC1 253896372 LZEJCTIJSMQOTB-MXVIHJGJSA-N 427.614 4.258 0 1 IIAF O=S(=O)(c1cc(-c2nc3ccc(CO)cc3[nH]2)ccc1Cl)N1CCc2ccccc21 586956363 IDIKJHZEIGWCSR-UHFFFAOYSA-N 439.924 4.127 0 1 IIAF COc1cc(Cl)cc(C=O)c1OCc1nc2cccc(I)c2[nH]1 587065509 SEAXIQXHVFAGGA-UHFFFAOYSA-N 442.640 4.221 0 1 IIAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587109958 YGMMQYDHHBOSNH-UHFFFAOYSA-N 438.305 4.240 0 1 IIAF Clc1cnc(Cl)c2[nH]c(-c3ccc4ncc(I)n4c3)nc12 587186899 YOIQLKXGJKEVAT-UHFFFAOYSA-N 430.036 4.184 0 1 IIAF CN1CCC[C@H]([C@@]2(c3ccncc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587345595 QFBPNPMUTANUDG-POGFHVCPSA-N 446.478 4.049 0 1 IIAF Cc1nn2c(C(F)(F)F)ccnc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558308 WITPCLJKHARRCF-PXNSSMCTSA-N 441.365 4.465 0 1 IIAF Cc1cc2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3nnnn3c2cc1C 587584848 BGXOFWYAXHUQEB-ZJSXRUAMSA-N 438.443 4.303 0 1 IIAF C[C@@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)n1ccc(C(F)(F)F)n1 587658900 USZVNYBKFBMLMA-LBPRGKRZSA-N 430.361 4.319 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(c2ccccc2Br)N1 587678528 NZFKULFQHMKHGC-XYZCENFISA-N 443.110 4.213 0 1 IIAF COC(=O)c1cccc(NC(=O)C[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587745371 VYWRMFMIAXZAFY-QKVFXAPYSA-N 449.320 4.153 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(C[C@@]3(CC)CC(=O)c4ccccc4C3)[nH]c2c1 587962653 YPLFMKNWEZQEKJ-XMMPIXPASA-N 439.581 4.361 0 1 IIAF CC(=O)Nc1ccc(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)c(C)n1 653682154 OWFZQPQOHDKLNC-AWEZNQCLSA-N 431.492 4.408 0 1 IIAF CC(=O)Oc1cccc([C@]2(c3ccc(C)c(C)c3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962938852 XLWBAJSCOQYICD-MUUNZHRXSA-N 442.559 4.368 0 1 IIAF O=C1[C@H](Cc2ccc(F)cc2)[C@@]2(C=CN1C[C@@H]1CCCO1)NCCc1cccc(Cl)c12 963391635 VWOLMTWERBQUOM-STWLZBDKSA-N 440.946 4.214 0 1 IIAF Cn1c(C(=O)Nc2ccccc2COc2ccc(CNC(=N)N)cc2)cc2sccc21 1772573707 GUOUIKZMUUILTC-UHFFFAOYSA-N 433.537 4.054 0 1 IIAF COc1ccc(CC(=O)Nc2cc(C(=O)c3cn(C(C)C)c4ccncc34)ccn2)cc1 1772620362 IVLRTFQMLBSFIF-UHFFFAOYSA-N 428.492 4.433 0 1 IIAF CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCC3(C)C)c2n1 1857651185 KXQCJKRTBLRMTI-UHFFFAOYSA-N 444.543 4.260 0 1 IIAF CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC12CC2 1857764232 RUFXLBQGCLKUHP-INIZCTEOSA-N 431.327 4.397 0 1 IIAF CC1(C)O[C@@]2([C@@H]3C[C@@H](Cc4ccc(=N)[nH]c4)CC4(CCCC4)C3)CC[C@H]1[C@](N)(CCO)C2 2356297026 PNLVLSOGXIYPRO-VJGLKGPISA-N 441.660 4.441 0 1 IIAF CC1=C[C@H](CNCCN2CCOCC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 2356302055 KTWXSCUPEMTPMJ-RBZQAINGSA-N 438.616 4.056 0 1 IIAF CCOc1cc2nc(=S)n(CCCCC(=O)NCc3ccco3)c(O)c2cc1OCC 253496860 RIVOKBDPDYZIND-UHFFFAOYSA-N 445.541 4.348 0 3 IIAF aggregator O=C(NC[C@@H](O)c1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4211748 FVBFRKDASIPWNP-SBHAEUEKSA-N 426.925 4.343 0 1 IIAF CCN(CC)CCOC(=O)/C(=C/c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 5808065 GFTYBVUQAYPGNQ-RCCKNPSSSA-N 443.540 4.147 0 1 IIAF CC(C)(C)c1nn(-c2ccccc2)c2nc(O)c(CNCc3ccc4c(c3)OCO4)cc12 8673117 BFNFGKQFSSNIEE-UHFFFAOYSA-N 430.508 4.442 0 1 IIAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1C(=O)O 13832830 OHLFRZINSRPHFC-UHFFFAOYSA-N 428.496 4.434 0 1 IIAF O=C(CCCN1CCN(Cc2c(F)cccc2Cl)CC1)Nc1ccc(F)cc1F 28647162 QVXQMGQNRQHFBK-UHFFFAOYSA-N 425.882 4.294 0 1 IIAF CC(C)(O)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2Cl)c2cc(Cl)ccc21 71318908 AEXOQRGCWFLFBD-QZTJIDSGSA-N 436.335 4.297 0 1 IIAF CC(C)(C)Cc1nc2c(NCc3ccc(F)cc3)ncnc2n1CCCN1CCCC1=O 82186105 NSGBMCBJVCYGEG-UHFFFAOYSA-N 438.551 4.179 0 1 IIAF Cc1ccc(C[C@H]2C(C(=O)NCCCc3ccc(Cl)c(Cl)c3)=C(O)C(=O)N2C)cc1 141947373 SMTQLPFVXUOEIP-IBGZPJMESA-N 447.362 4.246 0 1 IIAF Cc1c(NS(=O)(=O)c2ccc(CCCC3CCN(C)CC3)cc2)c(CC2CC2)nn1C 149994348 KSOHHJIWNDBIBO-UHFFFAOYSA-N 444.645 4.146 0 1 IIAF CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)c(C)c1 169700594 OXNOCHTZUYOFDF-FGZHOGPDSA-N 432.451 4.084 0 1 IIAF CC(C)(O)Cn1cc(-c2ccc(-c3cc4c(Nc5ccncc5)ncnn4c3)cc2)cn1 299836329 YPMSVELAVIFOGK-UHFFFAOYSA-N 425.496 4.169 0 1 IIAF OCC1CCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1 473097136 DARAALXZQWSOKR-UHFFFAOYSA-N 433.552 4.485 0 1 IIAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3c(Cl)c(Br)cnc3[nH]2)c1 586931272 ZRGMOCMIYHTVNG-UHFFFAOYSA-N 443.754 4.071 0 1 IIAF Brc1cccc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587186342 IGZLVGDAQPQNDM-UHFFFAOYSA-N 439.054 4.245 0 1 IIAF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@](CC(N)=O)(C(=O)O)CCC3)c1 587361957 CZGLEQDLYVUFIZ-RUZDIDTESA-N 430.460 4.191 0 1 IIAF COc1ccc([C@]2(CC3C(=O)CC(C)(C)CC3=O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587442543 LOZOWVSANZRBPM-HRFSGMKKSA-N 448.515 4.311 0 1 IIAF CCCc1c(O)ccc2c1OC1(CCN(Cc3c(OC)cccc3OC)CC1)CC2=O 587475946 RIEWRQHNPFZQIV-UHFFFAOYSA-N 425.525 4.362 0 1 IIAF COc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCCCN(C)C 587573925 VHCCWCVVVYEKOI-ATIYNZHBSA-N 449.503 4.434 0 1 IIAF Cc1c(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C(=O)C(F)(F)F)cnn1C 587621917 OYJJMFZVSUNQNT-UHFFFAOYSA-N 426.196 4.261 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3ccccc3CO)c(=O)c3ccccc23)cc1OCC 587671850 SOVWESAJVKUKRW-UHFFFAOYSA-N 444.487 4.042 0 1 IIAF CCn1ncc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587714697 ALPIXFGAQAEYHH-DGIBIBHMSA-N 444.295 4.115 0 1 IIAF C[C@H](Oc1cccnc1)[C@@]1(/C=C/N(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587738741 CLMSRXDGZPJPDI-LUFCGQJOSA-N 434.353 4.256 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(NCc3ccccc3)nc2)N1 587752166 CGEXDZBMVWAHNK-ZUOKHONESA-N 427.321 4.614 0 1 IIAF COCCCNc1nc(C)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587853085 OSHHTTLJLHJSMQ-WYRIXSBYSA-N 442.398 4.599 0 1 IIAF CC(C)(C)OC(=O)NCCCC[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962672562 UGEBGNCJXNLWKL-CYFREDJKSA-N 427.545 4.070 0 1 IIAF CN1C=C(OCc2ccccc2)[C@@]2(C=C1CO)c1ccsc1CCN2Cc1ccco1 962709599 RUWQFGOTUKTION-RUZDIDTESA-N 434.561 4.475 0 1 IIAF Cc1cc(C)c2c(c1)[C@]1(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)[C@@H](N)CC2 963186619 QVNUAIBOZWYJRR-FIKGOQFSSA-N 438.877 4.092 0 1 IIAF CC(C)c1ccccc1OC[C@@H](C)N1CCC(NS(=O)(=O)c2cccc(F)c2)CC1 1857753203 OKAFOYKPULJLPN-GOSISDBHSA-N 434.577 4.159 0 1 IIAF O=C(O)CCC(=O)N(C1CC1)[C@@H]1c2ccccc2N(C(=O)c2ccccc2)[C@@H]2CCC[C@@H]12 1857759839 OSRNONJISPOSIJ-QFZWGZQFSA-N 432.520 4.413 0 1 IIAF O=C(NCC12CC3CC(CC(C3)C1)C2)C1=CC2=N[C@@H](c3ccco3)C[C@H](C(F)(F)F)N2N1 104046024 XZPNAKLXECNGLG-NHDLTIKGSA-N 448.489 4.091 0 3 IIAF CCOc1ccccc1C1=NO[C@H](c2cccc3ccccc23)[C@H]1C(=O)NC[C@@H](O)CC 770434 IXCXNHDISSJGSS-VVMVZBAXSA-N 432.520 4.217 0 1 IIAF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCCC1 13559125 CBKNQYNXFKLXDB-SFHVURJKSA-N 434.581 4.471 0 1 IIAF CCCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(=O)NC)c2C1 40847668 VZLIWDYGGZDESG-SFHVURJKSA-N 441.522 4.454 0 1 IIAF in-vitro CN1CCCN=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 40891892 HVLNIKATVIVPLM-UHFFFAOYSA-N 447.926 4.322 0 1 IIAF C[C@H](C(=O)C1=NC[C@H](C)C1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 70454885 WKWLRYIJQILBLO-CHTGKLLNSA-N 441.612 4.050 0 1 IIAF biogenic,in-vitro O=C1NCCc2[nH]c3c(ccc4cnc(/C=C/c5ccc(CN6CCOCC6)cc5)cc43)c21 72107729 CZJALLIMKKSCNX-FNORWQNLSA-N 438.531 4.005 0 1 IIAF CCCC[C@H](CC)CNc1nc(N2CCCN(C)CC2)nc2cc(OC)c(OC)cc12 82128676 WTDALGDYEIVQQF-SFHVURJKSA-N 429.609 4.417 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCN(S(C)(=O)=O)CC[C@]34C)[C@@H]1CC=C2n1cncc1C#N 144247152 OZINNXZEQIXGMU-KLBYCUCPSA-N 442.629 4.120 0 1 IIAF CNC(=O)CN(CC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)C1CCC1 146371855 LAJQCZRDXAEJSO-UHFFFAOYSA-N 449.624 4.175 0 1 IIAF O=C(c1cccc(-c2cc(CCc3n[nH]c(=O)c4c3CCCC4)ccc2F)c1)N1CCCC1 168179801 HMTHNCQCUAXPCK-UHFFFAOYSA-N 445.538 4.476 0 1 IIAF CCCCCCC(=O)[C@H]1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169366460 FCHDEYAUSQPNNT-ITNLRHSPSA-N 437.580 4.176 0 1 IIAF CC1=Nc2ccnn2[C@@H](c2cc(C)cc(C)c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720872 POJVNOMTPKUCLF-RPBOFIJWSA-N 445.542 4.299 0 1 IIAF COc1ccc([C@H]2C(C(=O)OC/C=C/c3ccccc3)=CN=C[C@H]2C(=O)O)cc1Cl 169727747 VOCNYHMOYGBBEA-JTYPSPSMSA-N 425.868 4.358 0 1 IIAF O=C(NCc1ccc([S@](=O)c2cccc(C(F)(F)F)c2)cn1)c1cc2ccncc2o1 223400781 RSVWOQBNGAZUBT-WJOKGBTCSA-N 445.422 4.338 0 1 IIAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)nc1-c1cc(C)cnc1Cl 261188340 YFTBAKKAULDKQP-KRWDZBQOSA-N 443.862 4.199 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C[C@H]5C=CC[C@@H](C4)C5=O)[nH]c3c2)cc1 586889046 ZYTMPDOYCYTLPV-PMPSAXMXSA-N 437.521 4.011 0 1 IIAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)c1cccc(Cl)c1 587072445 WXMISVJUEPZGJU-KRWDZBQOSA-N 439.907 4.001 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccc(I)cc2[nH]1 587233046 GIFLFIQWZWJTOG-NWDGAFQWSA-N 427.286 4.328 0 1 IIAF CCOCCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587340934 UVJDNFFZISBZRQ-OZXSUGGESA-N 447.462 4.169 0 1 IIAF CSc1ccc([C@]2(C(C)(C)N3CCOCC3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587409993 KHLKJXWBIVHDCQ-DEOSSOPVSA-N 426.582 4.271 0 1 IIAF Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587529704 CNNPLLCERVNLGW-HHHXNRCGSA-N 442.467 4.444 0 1 IIAF CCOC(=O)C(=O)c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccc(S(C)(=O)=O)cc12 587649188 LCUVEKXYCWNSJX-UHFFFAOYSA-N 440.304 4.291 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccnc(-c3cc(C=O)ccn3)c2)N1 587770908 KNSXTDJPCFPKPP-LAJNKCICSA-N 426.289 4.481 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2cccnc2)(c2cccnc2)N1 587773092 HXPROTHKCQGXKH-PEBXRYMYSA-N 440.316 4.429 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC23CN(C(=O)OC(C)(C)C)C3)N1 587775449 SKFPCCZJRUVEII-ODXCJYRJSA-N 425.342 4.349 0 1 IIAF c1ccc(N2CCN3[C@@H](Cc4ccccc4[C@H]3c3ccc(OC4CCOCC4)nc3)C2)cc1 962642893 VIGIDLZQBVJUJQ-RBJSKKJNSA-N 441.575 4.476 0 1 IIAF O=Cc1cc(Br)cc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)c1 962713174 TVTBCZQREHXATP-HOTGVXAUSA-N 446.194 4.108 0 1 IIAF O=C(O)c1ccoc1COc1cccc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c1 962731715 TWKLTYHHUGRFPM-AZUAARDMSA-N 445.393 4.292 0 1 IIAF C[C@]1([C@@H](N=O)C(=O)Nc2ccccc2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962960574 SMOMOPORLZBPGU-FPOVZHCZSA-N 447.457 4.346 0 1 IIAF COc1ccc([C@@]2(c3ncccc3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962977395 PHZHQPQENLFMTL-FDDCHVKYSA-N 444.865 4.221 0 1 IIAF COc1ccc2c(c1OC)[C@H]([C@H]1CCCCO1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773398 CBSCERRYEZYPEY-OFNKIYASSA-N 448.519 4.063 0 1 IIAF O=C(c1ccoc1)N1C[C@H]2C[C@@]34CC[C@H]1[C@H]2[C@]31CCN(CC2CC2)[C@H]4Cc2ccc(O)cc21 1772597435 LVZCCIOSHNXKHJ-BFKKIZRRSA-N 444.575 4.204 0 1 IIAF COc1cc(N(CC2CC2)c2cccc3c(C)ccnc23)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772655851 OMRSXAMKMACUON-RBUKOAKNSA-N 431.492 4.398 0 1 IIAF C[C@@H](CO)CC[C@@H](O)[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356590055 CKPNTBXMSQRBPI-BMSXWEEGSA-N 436.677 4.383 0 1 IIAF CC[C@@H](C)N(C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1)[C@H](C)CC 27064716 NDSCYVMMBYGBJR-ZIAGYGMSSA-N 437.562 4.280 0 3 IIAF COc1cccc(Cn2c3ccc(NC(=O)CCc4ccc(F)cc4)cc3c(=O)n2C)c1 61903604 AVZLFAWCQIHIIZ-UHFFFAOYSA-N 433.483 4.107 0 3 IIAF C(=C/c1ccccc1)\CN1CCN([C@H](c2ccccc2)c2nnnn2C2CCCC2)CC1 72136864 BTOLWTOYFMNOHG-QXJBOHEXSA-N 428.584 4.209 0 3 IIAF COCCN1C(=O)c2cc(C(=O)Nc3ccccc3F)ccc2[C@H]1Nc1ccccc1F 9609251 FKCVLKGXBWRMTF-QFIPXVFZSA-N 437.446 4.430 0 1 IIAF COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(F)c3)CC2)c(Cl)c1 12439674 NDVQELHLBFVILT-UHFFFAOYSA-N 438.902 4.038 0 1 IIAF O=C(O)CCC[C@@H](CCCNS(=O)(=O)c1ccc(Cl)cc1)CCc1cccnc1 13730314 ZOICXOZNBGFULL-KRWDZBQOSA-N 438.977 4.297 0 1 IIAF O=C1N[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2[nH]ncc2c1 13782667 CAYCFGZWKLCWDQ-TWJOJJKGSA-N 440.547 4.062 0 1 IIAF CC(C)CN1C(=O)N(Cc2ccccc2)C2(CCN(C3Cc4ccccc4C3)CC2)C1=O 14743442 KQANJXJWFGPTRS-UHFFFAOYSA-N 431.580 4.109 0 1 IIAF CC[C@@H](C)[C@@H](NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O 26771669 DTUXLDCBQQFSPW-XUSGNXJCSA-N 439.508 4.193 0 1 IIAF biogenic O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 27202868 HQMYLWJEICVODO-UHFFFAOYSA-N 444.626 4.207 0 1 IIAF O[C@](CNCc1ccc(C(F)(F)F)cc1)(Cn1cncn1)c1ccc(Cl)cc1Cl 29040352 MTLPLSBPVYTCDI-GOSISDBHSA-N 445.272 4.281 0 1 IIAF CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)C[C@H]1c1cccc(OCc2ccccc2)c1 66262144 HQDJBKXROIDRAB-VWLOTQADSA-N 448.544 4.367 0 1 IIAF CC(C)CNc1ncnc2c1nc(CC(C)(C)C)n2CCCCOC(=O)C(F)(F)F 82178202 GOBSKLVCTWABMZ-UHFFFAOYSA-N 429.487 4.369 0 1 IIAF C[C@@H](Cc1nc2c(NCC3CC3)ncnc2n1CCCN1CCCC1=O)c1ccccc1 82186705 PPHUHGSWJNCPIR-SFHVURJKSA-N 432.572 4.007 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccccc2)[C@@H](CO)N3)c1 95878732 RDRBRKCLJGPFFZ-AVPJRLCVSA-N 428.532 4.281 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(OC(F)(F)F)c4)ccc31)[C@@H]1CC[C@@H](C2)N1 101471582 MXQRYUKHQQGBEL-SJCJKPOMSA-N 436.455 4.259 0 1 IIAF Cc1ccc(C)c(C2=C(OC(=O)Cc3ccccc3Cl)C3(CCC(=O)CC3)NC2=O)c1 103220652 RUAMFLICWODBNF-UHFFFAOYSA-N 437.923 4.466 0 1 IIAF Cc1[nH]c(C(=O)NCc2ccncc2)nc1-c1ccc2[nH]c(-c3nc(C(C)C)no3)cc2c1 115833164 IBLDMHQTFWQITK-UHFFFAOYSA-N 441.495 4.365 0 1 IIAF COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCN(C)CC1 219469754 QQLYWGQNVSLCFL-AWEZNQCLSA-N 428.968 4.106 0 1 IIAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@@H]1CCCOC1 261143319 NKIKKVIRCFKCOG-YMPZKCBVSA-N 440.628 4.293 0 1 IIAF COc1ccc(Oc2nc(NCCCCCO)nc(N3CCC[C@H]4CCCC[C@H]43)n2)cc1 299881990 OZSMHPPOAWEYHS-WIYYLYMNSA-N 441.576 4.406 0 1 IIAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cccc(C(C)(C)C)c2[nH]1 586946896 UZBDVMFDJGZUHA-INIZCTEOSA-N 427.570 4.293 0 1 IIAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(Oc4ccccc4)ccc3[nH]2)cc1 586947301 VXEGSAHITWCLSP-FQEVSTJZSA-N 449.532 4.480 0 1 IIAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(C(F)(F)F)cnc2[nH]1 586980412 XTNJCLKTNWMNEZ-UHFFFAOYSA-N 430.180 4.139 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3cc(OC)c(F)cc3[nH]2)[C@H]1c1ccccc1Cl 587062155 UUPKMUIFLAWSGG-LHSJRXKWSA-N 431.895 4.458 0 1 IIAF CC[C@@H](c1nc2cccc(Br)c2[nH]1)n1cc(I)c(C)n1 587185364 LDWRUEGJFWARMO-LBPRGKRZSA-N 445.102 4.434 0 1 IIAF C[C@@]1(c2cn(CC(N)=O)c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340853 IEDXMBDICAKWBF-RSXGOPAZSA-N 444.462 4.246 0 1 IIAF O=C(CSC(=S)N1CCCC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658382 NZQZAVILVIILHS-UHFFFAOYSA-N 445.516 4.096 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2cccnc2)N1 587706486 QKEJYAHVVBGWHF-BTDLBPIBSA-N 431.227 4.283 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c[nH]nc2-c2ccc3c(c2)OCCO3)N1 587794320 MGCUNDNRALGNCM-FIKIJFGZSA-N 444.304 4.373 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)CCC(=O)O)(c2ccccc2)N1 587828677 PHFVOERKEUQLEF-YEJXKQKISA-N 434.305 4.190 0 1 IIAF Cn1ccnc1[C@@]1(c2ccc(Cl)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962662660 IVHLLYJGXPKXSD-JWQCQUIFSA-N 446.938 4.012 0 1 IIAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3cc(F)cc(F)c3)(c3ccccn3)N12 962665196 LMKXBJMMWCQMFR-FTJBHMTQSA-N 445.469 4.299 0 1 IIAF O=C([C@@H]1Cc2ccccc2[C@H](c2ccc(I)s2)N1)C(F)(F)F 962773791 XUOQHEVOGCKCEL-GXFFZTMASA-N 437.224 4.088 0 1 IIAF CC[C@]1(c2cn[nH]c2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963018585 XBNMQXKARZSWJL-YKSBVNFPSA-N 448.910 4.350 0 1 IIAF O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(c2nnn3cnc4[nH]ccc4c23)CC1 1772642493 YSEXRGLTJSGRFZ-UHFFFAOYSA-N 429.406 4.036 0 1 IIAF COc1ccc(C(=O)CSc2nccc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 1857591134 PAFWXQKNFNRYSJ-UHFFFAOYSA-N 436.537 4.040 0 1 IIAF CC1(C)O[C@@]2([C@@H]3C[C@H](CC4=CN[C@@H](N)C=C4)CC4(CCCC4)C3)CC[C@H]1[C@@](N)(CCO)C2 2356826901 HLJNRIFUJYANGT-JWGFSUKISA-N 443.676 4.109 0 1 IIAF CC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccccc3)no2)cc1 61903593 SBXKWCAIGFZQCA-NRFANRHFSA-N 432.480 4.253 0 3 IIAF COc1ccc(NC(=O)C(C)(C)n2cc(NC(=O)c3ccc4ccccc4n3)cn2)cc1 206019386 LXBAMDRFPHPUJR-UHFFFAOYSA-N 429.480 4.066 0 3 IIAF O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)OCc1ccccc1 29481857 IIZDGDGVLCDGEG-JOCHJYFZSA-N 427.439 4.182 0 1 IIAF CC(=O)N1CCc2cc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 38269035 PBNPVFWUUJBVHB-UHFFFAOYSA-N 431.458 4.470 0 1 IIAF CCCc1ccccc1OC[C@@H](O)COc1cc2oc(C(=O)O)cc(=O)c2cc1CCC 39213250 UYJPUBBNXVJIGE-GOSISDBHSA-N 440.492 4.215 0 1 IIAF CCCN[C@H]1NN=C(Cc2csc3nc(-c4ccc(Br)cc4)cn23)S1 45287339 BTPCCSYDBLIOMP-INIZCTEOSA-N 436.404 4.301 0 1 IIAF C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3CC[C@]4(O)[C@@H](C[C@@H]5[C@H]4CC(=O)[C@H]4CC(=O)CC[C@@]45C)[C@@H]3CN2C1 72283129 QIIPLDGFOSWORQ-IUXLQLFESA-N 427.629 4.095 0 1 IIAF in-vitro COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NCC(C)C)c2cc1OC 82127387 ALTUGOHXVPNDPV-KRWDZBQOSA-N 430.549 4.025 0 1 IIAF O=C(Nc1ccc(-c2nnc(NCCCN3CCC(F)CC3)o2)cc1)c1ccccc1F 84632315 XLBYUGKZWZMFEL-UHFFFAOYSA-N 441.482 4.364 0 1 IIAF O=C(c1ccc2c(c1)OCO2)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95567072 GCFZNSLNWOZTEF-RZTXVSJASA-N 446.478 4.211 0 1 IIAF Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1C 102642013 DRWHZGVAHJCRMD-KBJGYGKASA-N 433.504 4.269 0 1 IIAF O=C(NCCN1CCCCC1)c1cc(CO)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114591887 XQFKWCMQTHSEFG-UHFFFAOYSA-N 449.526 4.388 0 1 IIAF O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(Cc2ccc(F)cc2)C1 141959997 NAYYAAAEPOYYCE-UHFFFAOYSA-N 437.298 4.036 0 1 IIAF CCCOc1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1F 142493148 MZRWBIQCDLAENN-LFYBBSHMSA-N 440.496 4.494 0 1 IIAF COc1cc(S(C)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C2CC2)ccc1F 149986236 HOAUSCIFFXMGAW-UHFFFAOYSA-N 438.484 4.046 0 1 IIAF C[C@@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4CC4)on3)c2)CN1 201327225 GRPZKRAJKSCZOO-CYBMUJFWSA-N 430.468 4.203 0 1 IIAF CC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@@H](O)[C@@H](C)CC=CCc2cccc(O)c2C(=O)O1 253723744 VFCUJHFLFHQCRD-PEDUHRPASA-N 439.552 4.350 0 1 IIAF CC(C)[C@H](C)[C@H](O)[C@H]1C[C@]23CC[C@]4(O)C(=C2CC[C@@H]3[C@@H]1C)C=C[C@@]1(O)C[C@H](O)CC[C@]14C 255275104 WEAFTKGZNMAOMY-WZBAEZRNSA-N 444.656 4.365 0 1 IIAF COc1cc(O)c([C@H](CC(=O)N2C[C@@H](C)C[C@H](C)C2)c2ccccc2OC)c(OC)c1 261070942 ABVAVJCJOQVKPM-ABSDTBQOSA-N 427.541 4.445 0 1 IIAF Cn1cc(-c2ccc(N3CCC(n4ncc5c(C(F)(F)F)cccc54)CC3)nn2)cn1 473179715 GVCWPHPGQSAJDN-UHFFFAOYSA-N 427.434 4.087 0 1 IIAF Cn1cc([C@@]2(c3ccccc3O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1 587338474 CMZAZASGAHWTGY-ZCYQVOJMSA-N 430.435 4.273 0 1 IIAF CCOC(=O)[C@]1(c2cccc(OC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350997 MAQILEICCJBKEE-WIOPSUGQSA-N 436.435 4.357 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](CC)(c1ccc(Cl)c(S(=O)(=O)NC)c1)CC2=O 587483732 FTFSSKVCQXJCTC-OAQYLSRUSA-N 437.945 4.177 0 1 IIAF CC(C)OC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587598506 XXXZNQPTKIDTRC-WIOPSUGQSA-N 434.444 4.426 0 1 IIAF CCOc1ccc(-c2nn(C(=O)Cc3c(C)n[nH]c3C)c(=O)c3ccccc23)cc1OCC 587669178 JFQSUUGPJIAOTG-UHFFFAOYSA-N 446.507 4.084 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 587721407 PYOGUIDUHCFDMR-RBHXEPJQSA-N 445.210 4.217 0 1 IIAF COC(=O)[C@@]1(CC(=O)c2cccc(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587803752 BXHHSZLWVYVOAN-ASSNKEHSSA-N 434.305 4.072 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809914 RTQALKNYYILFKZ-YEJXKQKISA-N 436.321 4.328 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(Cl)cccc2S(C)(=O)=O)N1 587848427 ILFBSWZOPYAQGY-VVVCHXIZSA-N 432.742 4.269 0 1 IIAF O=C(O)CN(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(OC(F)F)cc1 653792845 ANESXAMQJXVKBC-UHFFFAOYSA-N 447.459 4.231 0 1 IIAF Cc1cccc([C@@]2(C[C@@H]3CCCC[C@H]3C(=O)O)NCCc3ccc(C(=O)N(C)C)cc32)c1 962922768 HKVSCFWCTAGMRV-VBANMALSSA-N 434.580 4.367 0 1 IIAF COc1cc([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)ccc1OCC(=O)N1CCCCC1 963095004 BXBDZRWRZZYTBG-RXFWQSSRSA-N 438.543 4.336 0 1 IIAF CN(C)c1ccc(-c2nc3c4ncn(CCN5CCCC5)c4ncn3c2NC(C)(C)C)cc1 1857555327 BWAJKTBGYMNYMF-UHFFFAOYSA-N 446.603 4.118 0 1 IIAF COc1ccccc1NC(=O)COc1ccc(-c2nc(O)c3ccccc3n2)cc1OC 1857594308 XXSREMXIMKCNHF-UHFFFAOYSA-N 431.448 4.037 0 1 IIAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cccc2ccccc12 4050364 MZBBJTOJNWPHJV-RSXGOPAZSA-N 441.531 4.060 0 1 IIAF CCOc1ccc(NC(=O)[C@@H](C)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)cc1 8604988 KIUOBYRLIQYIBB-GOSISDBHSA-N 430.508 4.402 0 1 IIAF COc1ccc(NC(=O)c2cc(OCCCN(C)C)nn2Cc2ccccc2)cc1Cl 26028972 SHOKMVARFXLCCJ-UHFFFAOYSA-N 442.947 4.176 0 1 IIAF CCCC[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12 62233303 CQVDPGHFRMFRQT-KRWDZBQOSA-N 436.508 4.369 0 1 IIAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnccc2n1-c1ccccc1 72179966 CNDQNTONAJHECD-UHFFFAOYSA-N 428.511 4.109 0 1 IIAF NC(=O)[C@@H]1CCCN(c2ncc(-c3nc4ccccc4s3)c(-c3ccccc3F)n2)C1 82175720 HGSPFXIHMLNARP-CQSZACIVSA-N 433.512 4.261 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc(O)c31)[C@H]1CC[C@H](C2)N1 100633326 KIQNADMCQROKAV-MLGOLLRUSA-N 436.455 4.085 0 1 IIAF O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccc2ccccc2c1O 142049742 AWMIRONBJCBDIL-UHFFFAOYSA-N 425.488 4.351 0 1 IIAF COc1cc(CNC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc(OC)c1 167131590 FYEIPOHLQZEBSF-UHFFFAOYSA-N 431.492 4.182 0 1 IIAF CCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)N(c2ccccc2)O[C@@]12C(=O)Nc1ccccc12 169328742 VRMSEWQQMNVLKT-WRALFONMSA-N 432.451 4.346 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cc(OC[C@@H]4CC4(F)F)ncc3F)C2)cc1 169709295 UWDFOXSVDVOZIL-FNHZYXHNSA-N 449.473 4.110 0 1 IIAF COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3cccc(C)n3)n1)[C@H](C)CN2 221716665 GBIOJNIJSKWRRE-OAHLLOKOSA-N 447.543 4.041 0 1 IIAF CC[C@](O)(c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1 261190463 YYAJWXFKYXSVJM-IMDCKVJKSA-N 428.536 4.253 0 1 IIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586952324 BMRGYEFRNPPKKR-UHFFFAOYSA-N 428.392 4.044 0 1 IIAF O=C(O)c1cc(Br)cc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c12 587120301 WZPPXCOTDPRVNS-UHFFFAOYSA-N 443.223 4.166 0 1 IIAF O=C(NC1CCCCC1)NS(=O)(=O)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587216906 QGFNXYUYCCHBEN-UHFFFAOYSA-N 435.549 4.321 0 1 IIAF CCOC(=O)c1c(-c2cc(F)c(Cl)nc2Cl)[nH]c2ccc(S(C)(=O)=O)cc12 587649904 MRCNHSAPUSZEGV-UHFFFAOYSA-N 431.272 4.256 0 1 IIAF CC[C@]1(c2ccccc2OCC(=O)N(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587739918 IJQNFQPCXSUDLG-RCDICMHDSA-N 449.364 4.243 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(C)(C)Cc3nc(O)c(C(=O)O)cc32)N1 587776499 DIJLJLUUOJZVGQ-UZJPJQLHSA-N 449.320 4.137 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(C)(=O)=O)cc1Cl 587870255 ZLHDUYPGTOEPDX-UHFFFAOYSA-N 431.823 4.019 0 1 IIAF CS(=O)(=O)c1ccc(C2=NN(c3ccc(C(=O)O)cc3)[C@H](c3cccs3)C2)cc1 653757075 HBAGLSYEHMCWDL-IBGZPJMESA-N 426.519 4.206 0 1 IIAF CC(C)c1nn(C)c2c1[C@@](CSc1nnc(-c3ccco3)o1)(c1ccccc1)NCC2 962920507 NANZTYYGHMSXSV-HSZRJFAPSA-N 435.553 4.368 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3ncc(-c4ccncc4)[nH]3)ccnc2N1 1772639043 XZIVZTDFRWAEMZ-VABKMULXSA-N 437.459 4.186 0 1 IIAF O=C(CSc1nnc(CNc2ccccc2)n1CCc1ccccc1)NC1CCCC1 1857605288 IRPGLKIWSYVKND-UHFFFAOYSA-N 435.597 4.284 0 1 IIAF CC1(C)C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C5=C[C@](O)(CO)OC5=O)CC[C@]4(C)C3=CC[C@@H]12 2356712473 DKUCZRZGAXYSEA-NQCOAZPDSA-N 442.596 4.325 0 1 IIAF COc1c(Cl)c(C)c(Cl)c(O)c1[C@H]1c2c(C=O)c(O)cc(O)c2C[C@@H]1C(C)(C)O 2356846594 OOQNLQGTYGGEEP-XHDPSFHLSA-N 441.307 4.315 0 1 IIAF COC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)N[C@H]1c1cccc(F)c1 199728177 VSFAZFDPIMNZQF-SFHVURJKSA-N 449.345 4.467 0 3 IIAF Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2CC(=O)Nc1ccccc1C(F)(F)F 8604873 SPLPYTNOYUNZFB-UHFFFAOYSA-N 440.425 4.368 0 1 IIAF O=c1[nH]c2c(O)ccc(CCNCCCSCCOCCCc3ccccc3)c2s1 13524329 ZNUDZMATHLRVTB-UHFFFAOYSA-N 446.638 4.200 0 1 IIAF CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(Cl)cc1 26663049 NKNKRGFLUYWHHP-MRXNPFEDSA-N 449.743 4.152 0 1 IIAF Cn1cc2c(n1)CCc1c-2c2c(c3c1[nH]c1ccc(C(=O)c4cccs4)cc13)CNC2=O 29126064 VOZWUTXGVBZOLP-UHFFFAOYSA-N 438.512 4.356 0 1 IIAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@@]1(C)CC[C@H]3C(C)(C)OC(=O)C=C[C@]3(C)[C@@H]1C2 35051090 IAPFNCDIAZGJJT-JZWJADFXSA-N 440.536 4.068 0 1 IIAF COc1ccc(C(=O)OCCCCCCCOC(=O)c2ccc(OC)c(O)c2)cc1O 49802450 WBYUPSSWONGLLF-UHFFFAOYSA-N 432.469 4.079 0 1 IIAF COc1ccc(-c2nc3c(NCCc4ccc(F)cc4)ncnc3n2C[C@H]2CCCO2)cc1 82187018 ISEVHIVPCQFQEZ-OAQYLSRUSA-N 447.514 4.475 0 1 IIAF CC(C)N[C@H](c1ccccc1)[C@H](CO)CCn1cnc2c(NCc3ccccc3)ncnc21 84710293 RXUOYSFIFHQOBE-XZOQPEGZSA-N 444.583 4.176 0 1 IIAF Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)[C@H](C(=O)NC(C)(C)C)c2cccnc2)c1 95596343 APPUOGWEGCGBON-QFIPXVFZSA-N 447.583 4.415 0 1 IIAF CN(C(=O)Cn1c(=O)oc2ccc(-c3cccnc3)cc21)c1ccc(OC(F)(F)F)cc1 96939244 DRFDCUDETTUUDT-UHFFFAOYSA-N 443.381 4.218 0 1 IIAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(Nc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@@]314 169372967 UYZGPRUKRASPQG-WWUMMRACSA-N 448.538 4.087 0 1 IIAF CC(C)C(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707077 BSZMBIDIQZNRSX-QGZVFWFLSA-N 438.478 4.362 0 1 IIAF COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCC[C@H]4C)n3)c3nccn3n2)c1 207342313 NKYGSLBBSIZBKZ-MRXNPFEDSA-N 428.496 4.310 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(Br)nc3[nH]2)cc1 587041877 HFJWNBIAPCKSDS-CQSZACIVSA-N 433.331 4.007 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(CCO)cc3[nH]2)c1 587049407 IBPQWBOWQWRFGM-CMDGGOBGSA-N 426.904 4.142 0 1 IIAF Nc1ncc(-c2nc3ccc(I)cc3[nH]2)c(-c2ccccc2Cl)n1 587060316 AGWFUDCFGFFDMF-UHFFFAOYSA-N 447.667 4.527 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc(Br)cc(Br)c1O)[C@@H](C2)C3=O 587414894 YGTJNXIRDVHVBV-BTDLBPIBSA-N 440.087 4.415 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c1ccc(C(=O)O)c2N 587472347 HANVIEXHMSGBPN-SANMLTNESA-N 443.455 4.079 0 1 IIAF COc1ccc(-n2cc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)cc1 587579624 FBGKIDYIMBLHDH-WIOPSUGQSA-N 428.444 4.464 0 1 IIAF CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579771 PHMPGLYQQJPOKK-QJQUAVMFSA-N 425.481 4.417 0 1 IIAF COC(=O)[C@]1(c2cn(C)c3ccccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587756800 MFPPWVGVQQVQJX-XUSGNXJCSA-N 431.305 4.031 0 1 IIAF Cc1nc(N2CCCCC2)ncc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587764355 DVRNLLPHTFRHRL-LRTDBIEQSA-N 433.369 4.475 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587810688 UEHULZLFXDYVFH-BHVCSQLQSA-N 436.321 4.184 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(-c2cccnc2)nc(C)c1C 587868680 OJPAJMBAQNZDTH-UHFFFAOYSA-N 426.402 4.431 0 1 IIAF O=C(O)/C=C/C=C/c1nc2cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc2[nH]1 587969057 PSCKZJKFXNMXNZ-LWBLAMGCSA-N 437.399 4.037 0 1 IIAF Clc1ccc(Cl)c(CN2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1 653667969 KRTQXRRYWHBJRW-UHFFFAOYSA-N 429.355 4.228 0 1 IIAF CCOC(=O)COc1ccc(C)cc1[C@]1(C)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962643552 XMACPMITMUMUKF-NSYGIPOTSA-N 427.541 4.094 0 1 IIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1[C@H](C)COC 962983731 DLVGZFJNKGHONT-GYCJOSAFSA-N 445.943 4.339 0 1 IIAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1C1(OC)CC1 962993178 ZHGHNRTUDFILKX-HSZRJFAPSA-N 443.927 4.235 0 1 IIAF C[C@@]1(Cn2ccnc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008301 DEDXNUZQBQQDOL-HYBUGGRVSA-N 448.910 4.085 0 1 IIAF COc1cc([C@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)ccc1S(=O)(=O)C(F)F 963098647 IVUYEKODIQUKBG-YCRPNKLZSA-N 425.472 4.115 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2C(c2ccccn2)(c2ccccn2)N1 963164642 ABHNWNBLTRYPEI-AWEZNQCLSA-N 433.817 4.040 0 1 IIAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)N4[C@@H](C)CC[C@@H]4C)CC3)c2)c1 1772599323 OKAYITRXXSNSEA-PMACEKPBSA-N 434.584 4.254 0 1 IIAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)N4[C@H](C)CC[C@H]4C)CC3)c2)c1 1772599324 OKAYITRXXSNSEA-WOJBJXKFSA-N 434.584 4.254 0 1 IIAF COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)CC(C)C)ccc1O 2356424436 VOGRFGIBINTSKJ-RRQZXNHTSA-N 444.524 4.251 0 1 IIAF Cc1nc(-c2cccs2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)NC2CCCCC2)n1 2356825853 HUIKYQMDSRIVKA-YSIASYRMSA-N 439.629 4.323 0 1 IIAF O=C1c2cccc3cccc(c23)C(=O)N1CC=CCN1CCN(c2cccc(Cl)c2)CC1 2356864799 VZOBWDJMRLSEBD-UHFFFAOYSA-N 445.950 4.468 0 1 IIAF COc1cc(Nc2nc(NCCCC(=O)O)nc(-c3ccccc3)n2)ccc1-c1cnco1 13445148 FVRDJJZTNPIGMC-UHFFFAOYSA-N 446.467 4.223 0 1 IIAF COc1ccc(C2=NN(CCCCCCCC(=O)O)C(=O)[C@@H]3CCCC[C@H]23)cc1OC 13474089 KPYILSHDSUADBY-RBUKOAKNSA-N 430.545 4.482 0 1 IIAF COc1ccc(C(=O)Nc2c(OC)ccc(OC)c2NC(=O)c2ccc(OC)cc2)cc1 13557915 NMLASROJZPGXNX-UHFFFAOYSA-N 436.464 4.226 0 1 IIAF COc1ccc(S(=O)(=O)NCCCC[C@H](CCCc2cccnc2)CCC(=O)O)cc1 13730357 DGVWPPLXIBZQHJ-LJQANCHMSA-N 448.585 4.043 0 1 IIAF CCN(C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC 27554657 FECMDMDBHDAUII-IBGZPJMESA-N 445.003 4.407 0 1 IIAF CCCN(C)CCN1C(=O)[C@@H](O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27751006 QSAXWKNSMSMNNH-LEWJYISDSA-N 434.989 4.231 0 1 IIAF CC(C)(Oc1ccccc1O)[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27760915 KIDJMYVMUSQSMP-VQLHPMEFSA-N 427.497 4.486 0 1 IIAF COC(=O)n1c(-c2ccc3c(c2)C[C@H](NS(=O)(=O)c2ccccc2)C3)cc2ccccc21 28949480 SHUFLHYMWNTOCX-OAQYLSRUSA-N 446.528 4.369 0 1 IIAF O=C(c1nc2ccccc2s1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1OCc1ccccc1 29125359 IEFCSZPLNJCYQA-PMACEKPBSA-N 435.549 4.066 0 1 IIAF O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)c1ccc(Cl)cc1 29480425 NOKXDUVQHYQSJJ-OAQYLSRUSA-N 431.858 4.339 0 1 IIAF CCOC(=O)C(C)(C)CCCCO[C@H](COCc1ccc(OC)cc1)Cn1ccnc1 29481830 OBSLRKBLZYDQFS-QFIPXVFZSA-N 432.561 4.253 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 36188593 TWNQTEKQRQGYTH-BSCBAOTLSA-N 445.648 4.479 0 1 IIAF CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)c(F)c6)ccc45)nc23)CC1 40413742 QFMIUUHQPLSESZ-UHFFFAOYSA-N 441.514 4.246 0 1 IIAF COc1ccc2cc3[n+](cc2c1OCCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2 40424496 UWZUTUQUXFTXBD-UHFFFAOYSA-N 447.555 4.343 0 1 IIAF C[C@@H]1CCCN1[C@@H]1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc2)C1 59260771 OSBYOAIKJPMFDA-PXDATVDWSA-N 433.600 4.104 0 1 IIAF COc1ccc([C@@H]2[C@@H](c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 66258917 TVWYNHDDOFHWNB-DHIUTWEWSA-N 435.476 4.298 0 1 IIAF CC[C@@H]1[C@H]2[C@@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)[C@H]1CCC[C@H]12 70718792 ULHHXHVIEDOTGQ-XMISVBNVSA-N 445.563 4.266 0 1 IIAF CC(C)[C@@]1(c2cc(C(F)(F)F)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O 71341655 VBEVDTCMAJCTIQ-NRFANRHFSA-N 430.382 4.332 0 1 IIAF Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)CNCc3cc(CO)nc4ccccc34)C[C@@H]1O2 84634774 SDLOHLAJTSUDII-YLNNLZOCSA-N 446.547 4.359 0 1 IIAF CNC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(Cl)sc12 84731599 OKARYGQEKFKXKG-KRWDZBQOSA-N 436.980 4.009 0 1 IIAF Cc1cc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccc(F)cc2)no1 100705804 YJUSADRBXVFQQU-UHFFFAOYSA-N 449.467 4.397 0 1 IIAF CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC2c3ccccc3C1c1ccccc12 103228183 NMXAQLCLRNMFQA-GILXENHESA-N 441.527 4.280 0 1 IIAF NC(=O)c1cc(NCC2(O)CCCCC2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142462307 YDTDFPARVOEQMG-UHFFFAOYSA-N 436.487 4.281 0 1 IIAF CS(=O)(=O)Nc1ccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)cc1 143129810 AIRBIJZQXTYQEK-UHFFFAOYSA-N 430.493 4.288 0 1 IIAF CC1=Nc2ccnn2[C@@H](c2ccc(C)c(C)c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720868 NVHOYFNDBYEKCM-RPBOFIJWSA-N 445.542 4.299 0 1 IIAF Cc1cc(N[C@H](CC(C)C)C(=O)NC2CCCC2)nc(NCCc2ccc(F)cc2)n1 206776303 MQGVAXCDQQSYHF-OAQYLSRUSA-N 427.568 4.464 0 1 IIAF O=C1COc2cc3[nH]c([C@@H]4C[C@H]5CCCC[C@H]5N4C(=O)Cc4ccsc4)nc3cc2N1 587024474 ANSUISTYPONFNU-ZMYBRWDISA-N 436.537 4.030 0 1 IIAF N[C@@H](N=O)c1ccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2c1 587054121 GFYJTMADNYUTPM-IBGZPJMESA-N 428.279 4.470 0 1 IIAF NC(=O)c1ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c2c1 587165589 DZWYJBIRIPFOJO-UHFFFAOYSA-N 426.455 4.138 0 1 IIAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(Br)cc2[nH]1 587182512 QAOYRYCQHHYJTB-QMMMGPOBSA-N 431.075 4.044 0 1 IIAF COc1cc2nc([C@@H](CCC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2cn1 587218713 KNJIXFVGXUKUCK-MRXNPFEDSA-N 440.500 4.056 0 1 IIAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c(O)c1 587240648 NCFCLQPSAKMMSI-UHFFFAOYSA-N 427.386 4.186 0 1 IIAF COc1cncc(N)c1-c1nc2c(C(=O)Nc3ccc(C(F)(F)F)cc3)cccc2[nH]1 587253049 ZBOPZZUSFLOLQI-UHFFFAOYSA-N 427.386 4.487 0 1 IIAF CN1CC[C@H]([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587336876 AIQOMJLXGNOCDI-RZPFDVGOSA-N 431.463 4.264 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587594602 OYLQPKIDDDAKIQ-NYMACZPPSA-N 430.456 4.375 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2cccnc2)N1 587705881 NXNUZPMZDQADPS-QGHHPUGFSA-N 431.227 4.283 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CC(NC(=O)OCc3ccccc3)C2)N1 587742374 KTWSHVYHUGXWEF-DTKABELVSA-N 433.321 4.407 0 1 IIAF Cc1cc(C)n(C[C@@]2(c3cccc(N)c3)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587765313 SLRTUFWIHOHOAU-DMZKTXOQSA-N 443.364 4.462 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587839490 HIWXXZGQGAGIDT-BLVKFPJESA-N 441.366 4.148 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1-c1nc(C)nc(C)c1I 587870440 INZKLCQISMCQIR-UHFFFAOYSA-N 438.244 4.089 0 1 IIAF O=C1NC[C@H](C(=O)Nc2cccc(Nc3ccc4c(/C=C/c5ccccc5)[nH]nc4c3)c2)N1 1772615073 VCUUZTWCHMJFND-JYLQPTBZSA-N 438.491 4.097 0 1 IIAF CC(=O)N(CC1CC1)S(=O)(=O)c1ccc(N[C@@H]2C[C@H]3CC[C@H]2C3)cc1C(F)(F)F 1772618078 BELXSNHDWLQLEM-RLFYNMQTSA-N 430.492 4.253 0 1 IIAF Cc1csc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)n1 1772618723 VXAMYAIYGLBSKL-UHFFFAOYSA-N 444.985 4.085 0 1 IIAF CCOC(=O)C1=CN(c2ccccc2)C=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1 1772636504 XXEFTLPTSHWLFW-UHFFFAOYSA-N 437.492 4.202 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4055397 PKSYAEXNUYCFEE-SQVLJLFZSA-N 442.943 4.250 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)NCCCN1CCCC1 4310412 BYUKAKPSSSFZEO-BJKOFHAPSA-N 445.604 4.320 0 1 IIAF OCCN1CCN(CCCN2c3cscc3Sc3ccc(C(F)(F)F)cc32)CC1 26957046 WRXYZJDVRPMEAY-UHFFFAOYSA-N 443.560 4.370 0 1 IIAF COC(=O)C(=C[C@@]1(C)C[C@H]2C=C[C@@H]1C[C@@H]2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC 28823751 OJZBQLXSVGNHBY-MZJLILPGSA-N 447.616 4.446 0 1 IIAF CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]3C[C@@H](C4=CCOC4=O)O[C@]3(C)CC[C@@H]2[C@]1(C)CO 28956210 YZMGEFFHFZJEGF-VIFHFMNFSA-N 448.600 4.334 0 1 IIAF CC(=O)O[C@H](C[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]23COC(=O)C2=CCC[C@@H]31)c1ccoc1 35086322 RISODYLYNMYPPG-PUBCYYFLSA-N 430.497 4.131 0 1 IIAF CCCC[C@@H](Oc1ccccc1)[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O 38908229 QVTDJHZRSXBPHR-XKUSYHGASA-N 444.568 4.187 0 1 IIAF Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(Nc4ccccc4)ncc3C)c[nH]2)c1 45245785 UOENDEBKABBLDM-JOCHJYFZSA-N 427.508 4.296 0 1 IIAF Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1 53683120 XVLUVRFYGVJKGJ-UHFFFAOYSA-N 432.355 4.392 0 1 IIAF in-vivo O=S(=O)(NC[C@@H](c1ccccc1)N1CCCCCC1)c1ccc(Br)cc1 64252025 JHFBTSRKDIWNFH-FQEVSTJZSA-N 437.403 4.345 0 1 IIAF C[C@@H](CN1CCCC1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 72182209 GPJLRDHKCWINTI-BLLLJJGKSA-N 435.412 4.380 0 1 IIAF CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCCC2=CCCCC2)cs1 82074282 PMRZBOAUHBNCLD-FQEVSTJZSA-N 441.597 4.027 0 1 IIAF Cc1cccc(-c2nc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)ncc2C(=O)N2CCOCC2)c1 82145205 ACLIZTBCPIWPIK-OZROYSPXSA-N 434.584 4.407 0 1 IIAF COC(=O)CN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccccc1 115236233 MZQAXMOFVWZMPN-UHFFFAOYSA-N 440.340 4.032 0 1 IIAF COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166546004 PZVQJLGIHKAGCO-UHFFFAOYSA-N 444.491 4.454 0 1 IIAF COCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccoc2)cc1 169695480 WQYCSZMNJHLTPM-GOTSBHOMSA-N 447.487 4.428 0 1 IIAF COC1CCN(c2nccc(Nc3cc4c(cn3)cc(-c3cn[nH]c3)n4C(C)C)n2)CC1 219082921 GZCREURYZWXRHS-UHFFFAOYSA-N 432.532 4.156 0 1 IIAF in-vitro CN1CCN(C(=O)c2cnc(O)nc2Nc2cc(Cl)ccc2Cl)c2ccccc21 299827721 HIUFSEJNKUSNMU-UHFFFAOYSA-N 430.295 4.329 0 1 IIAF O=[S@@](CCCc1nc2ccnc(Br)c2[nH]1)c1ccc(Br)cc1 586958137 DEDFEGDZOLBEOJ-QFIPXVFZSA-N 443.164 4.223 0 1 IIAF CC(C)Oc1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 587001668 FPAIGHDYDQIGNW-UHFFFAOYSA-N 430.302 4.081 0 1 IIAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cncc(Br)c2[nH]1 587111452 DDDHFWAXVQMLKD-MRXNPFEDSA-N 427.224 4.139 0 1 IIAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c2c1 587120523 MRSNBNBOLKMXBO-UHFFFAOYSA-N 437.447 4.203 0 1 IIAF C[C@H](c1nc2ccc(S(=O)(=O)O)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587128749 PJYDWWLLNSUZPV-RXMQYKEDSA-N 426.779 4.144 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(F)cc(F)c3O)[nH]c2c1 587135006 ZXUZMSIMZMVDGF-UHFFFAOYSA-N 431.420 4.023 0 1 IIAF Cc1cncc(Oc2ccc(C(=O)c3c(CO)oc4cc(Br)cnc34)cc2)n1 587276205 JXMSYICGZVPUJC-UHFFFAOYSA-N 440.253 4.204 0 1 IIAF COc1ccc(C2=COc3cc(O)cc(O)c3[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587407019 GVYYVFOODJVMOF-RUZDIDTESA-N 431.444 4.291 0 1 IIAF CNC(=O)Oc1cccc2c1OC(C)(C)[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587740107 CWRYBMIZBAPSDP-FIKIJFGZSA-N 449.320 4.255 0 1 IIAF COc1ccc([C@]2(CCn3cncn3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587759961 NBOHMVRQPJZKLD-SZNDQCEHSA-N 445.336 4.056 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccccn2)(c2ccccn2)N1 587772039 NALPQDAVVJMSRC-JLCFBVMHSA-N 440.316 4.429 0 1 IIAF CCOC(=O)C[C@@]1(COc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587794687 PHRWEAQIDNBHEO-QKKBWIMNSA-N 436.321 4.350 0 1 IIAF COc1cc2c(cc1OC)[C@H](c1ccc(OC(=O)c3ccncc3)c(OC)c1)N(C)[C@@H](C)C2 962628088 GSLMAGKVQGBJLG-LMKMVOKYSA-N 448.519 4.292 0 1 IIAF CN(C)C(=O)c1ccc2c(c1)[C@](CC(C)(C)C(=O)O)(c1ccc3ccccc3c1)NCC2 962930117 KJABUMFAZAOFDV-MHZLTWQESA-N 430.548 4.432 0 1 IIAF CC(C)c1cccc(-c2nc3ccc(N4CCC[C@@H](C(=O)N5CCCC5)C4)nc3[nH]2)c1O 1772611865 RLYDAPCBRIPOHG-QGZVFWFLSA-N 433.556 4.293 0 1 IIAF C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)Cc3sc(NS(=O)(=O)c4ccccc4)nc3[C@H](C)[C@@H]21 2356314289 XWASZRZFTLHSOU-SNKXULPGSA-N 446.594 4.198 0 1 IIAF COC(C)(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@@](C)(COC(=O)CCC(=O)O)CCC[C@]21C 2356402802 RFNXGDFVPBQODH-GQUJEBGOSA-N 432.557 4.477 0 1 IIAF CCOc1ccc(N2C(=O)N[C@]3(c4ccccc4)N(C)C(=O)N(C)[C@]23c2ccccc2)cc1 1650546 PIYQBHXTZCMPOY-CLJLJLNGSA-N 442.519 4.318 0 1 IIAF CCCCNC(=O)c1ccc2c(c1)[C@@H](NCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 2491528 AEIYDNDSZJDKFS-DEOSSOPVSA-N 449.595 4.211 0 1 IIAF O=C(O)C[C@@](O)(C[C@H](O)CCCCC[C@@H]1c2ccccc2-c2cc(Cl)ccc21)C(=O)O 4394348 NWMCGXXCROFMNW-OSWMTFESSA-N 446.927 4.444 0 1 IIAF CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN(CC)CC)cc1 14974801 NWYHNGNGYBSXMA-UHFFFAOYSA-N 442.947 4.400 0 1 IIAF CC(=O)O[C@H]1[C@@H](OC(=O)c2cccc(Cl)c2)c2c(ccc3ccc(=O)oc23)OC1(C)C 27313535 GGNYRSDYHMKKHF-SFTDATJTSA-N 442.851 4.447 0 1 IIAF C[C@H]1C(=O)N([C@@H](C(=O)NCC2CCCCC2)c2ccccc2)[C@@H]1C(=O)OCc1ccccc1 28525129 TXRQESYWCLCPTM-VEXUSMLFSA-N 448.563 4.015 0 1 IIAF COC(=O)CN1C(=O)C2(CCN(Cc3ccccc3-c3ccsc3)CC2)c2ccccc21 28528483 OAGKTNNVFQRETH-UHFFFAOYSA-N 446.572 4.469 0 1 IIAF COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cc1)c(C)n2C(=O)CCN(C)C 84452201 OWLSTTYVPHGXIO-UHFFFAOYSA-N 427.932 4.385 0 1 IIAF OC[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H]2CN(Cc3cccnc3)CCCCN12 95873961 FYNGMEXMHRAXSR-VJGNERBWSA-N 431.555 4.312 0 1 IIAF COC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C/C=C\I 169306689 NHXMCNVSIJECMD-XIDCYZATSA-N 445.728 4.398 0 1 IIAF CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(-c2ccccc2)nn1)C(F)(F)F 169309326 DTZGZVSLTPRQOK-OAQYLSRUSA-N 445.397 4.082 0 1 IIAF CC(C)(C)NC(=O)[C@]1(CCc2ccccc2)OC(=O)[C@@H](c2ccc(C(C)(C)C)cc2)C1=O 169718189 HYNUJBIRLRRNDI-KDYSTLNUSA-N 435.564 4.480 0 1 IIAF CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)[C@H](C)c1ccccc1 204960823 PADGKRUSHNXDLQ-LJQANCHMSA-N 440.609 4.186 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(NC4(C)CCCC4)ncc3F)C2)cc1 261093769 DZANUIOZKXKKQV-OXJNMPFZSA-N 441.551 4.215 0 1 IIAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc4cn[nH]c4cc3[nH]1)C(=O)OC2 586915022 FQECFBRWWSZHLG-QCDXTXTGSA-N 432.480 4.254 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(Cl)cnc(Cl)c4[nH]3)CC2)cc1 586954408 BXRFLXCAMLPFPE-UHFFFAOYSA-N 425.341 4.141 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(Br)c(C)c4[nH]3)cc12 587038803 SZFOUIONFUQJNO-SNVBAGLBSA-N 432.347 4.381 0 1 IIAF O=c1cccc(-c2nc3c(Br)nccc3[nH]2)n1CCOc1ccccc1Cl 587064146 NCROOHARWISAGB-UHFFFAOYSA-N 445.704 4.282 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3ccnc(SCC(F)(F)F)c3)nc-2[nH]1 587090917 BSPWWPWNCVOLDH-UHFFFAOYSA-N 432.431 4.339 0 1 IIAF O=C(NCc1nc2ccc(I)cc2[nH]1)c1cccc(C(F)(F)F)c1 587111003 HWENMSWHIIJBPC-UHFFFAOYSA-N 445.182 4.116 0 1 IIAF Cc1c(Br)cnc2[nH]c(-c3cc(I)ccc3F)nc12 587182094 DYPPZKIRIYDCCV-UHFFFAOYSA-N 432.034 4.440 0 1 IIAF COc1cc(-c2nc3ccc(Br)c(C)c3[nH]2)ccc1OCC(=O)NC(C)C 587221611 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441.270 4.178 0 1 IIAF Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NC[C@@H]3CCCO3)n2)cc1 1857606846 QYXAXYAWSXFMIM-SFHVURJKSA-N 439.560 4.464 0 1 IIAF COc1cc2c(cc1OC)-c1n[nH]c(/C=C3\C(=O)Nc4cc(Br)ccc43)c1C2 1857766111 PJAIUZVXOSXEOT-ZSOIEALJSA-N 438.281 4.253 0 1 IIAF O=S1(=O)NC(CCc2ccccc2)=Nc2c(Br)cc(Br)cc21 1911583658 BENFUWKMJRGNLQ-UHFFFAOYSA-N 444.148 4.166 0 1 IIAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C(=O)CC5=C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@@H]1[C@H]2C 2356431471 RUECAJXBSBNJPB-BMMZMVOMSA-N 442.596 4.072 0 1 IIAF C[C@H]1CN[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356585987 HZPCRABPAIYDCJ-DTJBZSGLSA-N 429.645 4.258 0 1 IIAF COc1ccc(CCNC(=O)Nc2nc([C@@H](N)CCc3ccccc3)cs2)cc1OC 61903794 ALDWAWHNXPUECQ-SFHVURJKSA-N 440.569 4.157 0 3 IIAF COc1cc2c(cc1OC)[C@]1(N=C3C2=C(C)NN3c2ccccc2)C(=O)Nc2ccccc21 104034308 VGERMSCBAFMRFQ-SANMLTNESA-N 438.487 4.067 0 3 IIAF O=C(NC[C@@H](O)CO)c1c(-c2ccccc2Cl)noc1-c1ccc(-c2ccccc2)cc1 774864 WACRKMXLLBSSPA-LJQANCHMSA-N 448.906 4.412 0 1 IIAF COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2[C@H]1CCN(Cc2ccccc2)C1 8017532 LNTNRHUSWAHDTG-QFIPXVFZSA-N 442.567 4.307 0 1 IIAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc([S@](=O)N(C)C)c2)c1F 13474008 NURLQPHIVLDBNM-WJOKGBTCSA-N 446.479 4.121 0 1 IIAF O=C1O[C@H]([C@H](O)COc2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 29129150 AQIDGMGSFKGMKC-YPAWHYETSA-N 427.403 4.177 0 1 IIAF CCc1ccc(C[C@@H](O)CC[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)cc1 36159998 HGNFVFHSIKQWQB-PMACEKPBSA-N 429.582 4.316 0 1 IIAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21 82222759 KZSWXUCJWPDCPK-QGZVFWFLSA-N 445.523 4.142 0 1 IIAF C[C@]1(O)C[C@@H](c2nc(-c3ccc(C(=O)c4ccccc4)c(Cl)c3)c3c(N)nccn32)C1 100618805 HPEOVNPDYHSVKH-ONEIWYMKSA-N 432.911 4.491 0 1 IIAF CC1=CC(=O)N(Nc2nc(-c3ccc(N)cc3)nc3scc(-c4ccccc4)c23)C1=O 138769314 LGPYEWAEQHUNAE-UHFFFAOYSA-N 427.489 4.250 0 1 IIAF Cc1nc(-c2c(F)cc(Cl)cc2-c2cc(F)c3c(c2)CC[C@H]3NC(=O)C2(N)CC2)no1 169697153 OZETVGJPQDGYFE-QGZVFWFLSA-N 444.869 4.238 0 1 IIAF Cc1ccnc(NC(=S)N2C[C@@H]3CN(c4ncc(C(F)(F)F)cc4Cl)C[C@@H]3C2)c1 198797706 QSNFQSQKKDHHNF-BETUJISGSA-N 441.910 4.222 0 1 IIAF c1ccc(C2=NN(c3ccccc3)[C@H](Cn3cnc4c(N5CCCCC5)ncnc43)C2)cc1 220920260 AFQDEBFLQMUAMT-QFIPXVFZSA-N 437.551 4.500 0 1 IIAF CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H]2OC[C@@]2(CCCCc2ccccc2)C[C@H]3[C@H]1C5 253634984 XGNOSTNMNVXBPR-HPUKUNIRSA-N 431.576 4.469 0 1 IIAF CCOc1ccc(C)nc1C(=O)N1[C@H]2CC[C@H]1[C@@H](COc1ccc(C(F)(F)F)cn1)C2 473180361 PDIIAZWKWPJDTA-PVAVHDDUSA-N 435.446 4.275 0 1 IIAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Br)ncc2[nH]1 586939485 UWMBTCPSDPMEMF-HNNXBMFYSA-N 443.754 4.049 0 1 IIAF COc1cccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c12 586964151 WQJXHXSMVLIZDB-UHFFFAOYSA-N 427.917 4.356 0 1 IIAF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586981370 APNCSAOITGDIQW-CQSZACIVSA-N 436.375 4.345 0 1 IIAF O=C1C[C@H](Cc2nc3cc(C(F)(F)F)ncc3[nH]2)c2c(Br)cccc2O1 587002453 GAZVYJNXHVDHKE-QMMMGPOBSA-N 426.192 4.375 0 1 IIAF COC(=O)c1cc2[nH]c(Cc3csc(NC(=O)Nc4ccccc4)n3)nc2cc1OC 587019475 OLILNBGRKZLJBF-UHFFFAOYSA-N 437.481 4.049 0 1 IIAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc5c(cc4[nH]3)OCO5)cc2)c1C(F)(F)F 587114823 JFGLZEFEZNRXHA-UHFFFAOYSA-N 444.369 4.340 0 1 IIAF NS(=O)(=O)c1cccc2nc(-c3cccc(CSc4cc(F)ccc4F)c3)[nH]c12 587141472 UTRQEZLHKQHXEY-UHFFFAOYSA-N 431.489 4.448 0 1 IIAF CC[C@H](C)n1ncc(I)c1-c1nc2cc3c(cc2[nH]1)OCCCO3 587180021 CAVPZNJWXNGFSQ-JTQLQIEISA-N 438.269 4.163 0 1 IIAF CC(C)(C)OC(=O)NC1(c2nc3c(Cl)c(Br)cnc3[nH]2)CCC(=O)CC1 587235487 NZUVFFORLLNMHL-UHFFFAOYSA-N 443.729 4.237 0 1 IIAF C[C@@]1(CC(=O)NCCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341392 XJDBRMZKAVUPAO-AHWVRZQESA-N 433.479 4.398 0 1 IIAF COc1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(OC)nc1OC 587342137 ZBGXZWBSDUJVCQ-GBXCKJPGSA-N 439.439 4.226 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1c[nH]c3ccccc13)CC2=O 587479909 ATWMOZOVEOUAAP-RUZDIDTESA-N 435.476 4.209 0 1 IIAF CCOC(=O)CC[C@@]1(c2cccc(C=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599379 XCRWRZLHSBYMAG-OZXSUGGESA-N 446.455 4.405 0 1 IIAF CCOC(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587648961 DVQQSZFWAQTUJM-UHFFFAOYSA-N 439.411 4.003 0 1 IIAF CCOc1ccc(-c2nn(-c3cc4c(nn3)CCC4)c(=O)c3ccccc23)cc1OCC 587668613 DOOJIWVRCHMUPP-UHFFFAOYSA-N 428.492 4.129 0 1 IIAF CCn1ncc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587720392 NFVIOSALHXFYSW-OVWNDWIMSA-N 444.295 4.115 0 1 IIAF CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(=O)O)=NN1c1ccccc1 587771469 SVVHEWZXMAQHTO-QKVFXAPYSA-N 444.304 4.182 0 1 IIAF Cc1ccc([C@@]2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2(C)C)cc1 653729593 OLSHEFPDAKZCED-AREMUKBSSA-N 431.536 4.343 0 1 IIAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc(OC)c1OC 963195268 LCOFOWCZPOBOJN-WMLDXEAASA-N 445.821 4.073 0 1 IIAF COc1cc2c(cc1OC)CN(C/C=C/COc1ccc3c(C)c(C)c(=O)oc3c1)CC2 1857599899 ANDDRXHQHKELJW-AATRIKPKSA-N 435.520 4.420 0 1 IIAF O[C@H](CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc2c(c1)OCO2 1857629205 SOKLGOGSSNEBBP-XMMPIXPASA-N 430.548 4.246 0 1 IIAF COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c[nH]c4ccc(F)cc14)[C@@H]23 1857632147 YSGRZUYKMNVZIK-JNONAHNFSA-N 427.564 4.325 0 1 IIAF C[C@H](CO)CCC[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356438635 NHNHDZACHWAKJW-GQNYLUHESA-N 436.677 4.383 0 1 IIAF CC=C(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)C(C)=CC 2356456109 RVGGCRQPGKFZDS-RTWAWAEBSA-N 426.465 4.393 0 1 IIAF C[C@@H]1CC[C@@H]2[C@H](N1)C(=O)[C@@H]1C[C@H]([C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C)CC[C@H]1[C@H]2C 2356576050 LWVWWNWPPUUWRF-RJWOMFCPSA-N 431.661 4.179 0 1 IIAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C 2356617261 WKQRMUACBRBLQV-FGZHOGPDSA-N 426.465 4.393 0 1 IIAF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC2(C[C@@H]1C[C@H]3O)OCCO2 2356832877 JWXLODGLIDCCPA-FGIQASNOSA-N 448.600 4.039 0 1 IIAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4055621 RMYQLZZGQMMEPP-MJGOQNOKSA-N 425.287 4.377 0 1 IIAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](CO)[C@@H](C)CC)c1 4208374 SEZZHHVZGNEHIV-RJCMWMPSSA-N 444.959 4.354 0 1 IIAF Cc1cc(C(=O)NCc2ccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)cc2)no1 13439813 WXFHULUPJGNESE-UHFFFAOYSA-N 448.866 4.320 0 1 IIAF CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1cccc2ccccc12 13584502 VIHWGEIFRYBTRT-UHFFFAOYSA-N 438.593 4.307 0 1 IIAF O=c1c2c(F)cccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccccc1Cl 38469744 PXULODRRUGHRFJ-UHFFFAOYSA-N 438.875 4.137 0 1 IIAF Cc1c(OCCCN2CCN(c3cccc4cccc(F)c34)CC2)ccc2c1C(=O)NC2 64548736 QSGFUFFBPNBPBA-UHFFFAOYSA-N 433.527 4.122 0 1 IIAF O=C(Nc1cccc(Cl)c1)c1cccnc1N1CCN(C(=O)c2cccc(F)c2)CC1 73000931 XDIQBCRIFOGGPT-UHFFFAOYSA-N 438.890 4.089 0 1 IIAF COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCSCC2)cc1 95586983 KLFIASJIUCZZHS-QPABKMLOSA-N 425.550 4.471 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccoc3)s2)cc1N1C[C@H](C)N[C@H](C)C1 95598554 CSMCPLGPWBDTMA-GASCZTMLSA-N 447.582 4.004 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)n4cc(Cl)c5ccccc54)ccc31)[C@@H]1CC[C@@H](C2)N1 100632619 GOIHVVZDKAUYPZ-UGSOOPFHSA-N 425.941 4.373 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@@H](c1ccccc1)C2 102082442 DDQNBVZKZXCOQE-QMTMVMCOSA-N 448.470 4.058 0 1 IIAF O=c1[nH]c(-c2ccc(S(=O)(=O)N(CCC3CC3)c3cc4ccccc4s3)cc2)no1 115232919 LPUDCVFYJNPIGR-UHFFFAOYSA-N 441.534 4.240 0 1 IIAF Cc1ccc(C(=O)N2CC(F)(c3ccc(C#N)cc3)C2)cc1-c1[nH]c(C2(C)COC2)nc1C 142763827 SMBXLOQCABTOBJ-UHFFFAOYSA-N 444.510 4.174 0 1 IIAF COc1ccc(CN2CCN([C@H](c3ccccc3)[C@@H](O)c3ccccc3OC)CC2)cc1 169330640 AZNMXICPFVQJIC-SXOMAYOGSA-N 432.564 4.296 0 1 IIAF C[C@H](NC(=O)c1cnco1)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 169709640 GDRFGYNAPVOUNF-YOEHRIQHSA-N 446.429 4.237 0 1 IIAF Clc1nc(N2CCC[C@H](Cc3nccs3)C2)c2ccc(N3CCOCC3)cc2n1 199431364 UAESOZMDFJQGFN-OAHLLOKOSA-N 429.977 4.035 0 1 IIAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(CO)[nH]c1C(F)(F)F 218912576 MBBNDWNKKLMPNO-UHFFFAOYSA-N 440.425 4.008 0 1 IIAF C[C@@H](c1ccc(N(C)C)cc1)c1nc2c(I)cnc(Cl)c2[nH]1 587195827 OBHCRCPIUGNLFK-VIFPVBQESA-N 426.689 4.434 0 1 IIAF C[C@@H]1CN(C[C@@H]2CCCO2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348403 WNYBOLVZXXPACA-DWKQQRLGSA-N 425.500 4.150 0 1 IIAF COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)o2)c1 587456397 UQLAJDMBCAIPDZ-HXOBKFHXSA-N 448.427 4.017 0 1 IIAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCO)c(=O)c3ccccc23)c(O)c1 587662208 IZSAZTGQBCBSRY-UHFFFAOYSA-N 437.540 4.198 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587765438 CHZDFJBZLSPZGD-ZPDWPVRKSA-N 425.342 4.490 0 1 IIAF Cc1ccc2c(c1)[C@@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)C(C(=O)O)=CN2C 587776196 VPJBXHIZDZUKCQ-LAJNKCICSA-N 431.305 4.093 0 1 IIAF CCS(=O)(=O)c1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587848725 IRYGYTMCECIMIE-BLVKFPJESA-N 426.351 4.180 0 1 IIAF CCS(=O)(=O)c1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587848729 IRYGYTMCECIMIE-CWTRNNRKSA-N 426.351 4.180 0 1 IIAF CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCOCC3)cc12 653717849 NPCIVSNUMDPXDA-UHFFFAOYSA-N 436.552 4.276 0 1 IIAF Cc1ccccc1[C@@]1(c2ccc(Cl)nc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963227108 MGNUQRPGGUNATM-WIOPSUGQSA-N 429.907 4.482 0 1 IIAF C[C@H]1[C@@H]2C[C@]2(n2cc(-c3ccc(F)cc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 1857533813 LQHXSAARKQNOMY-NDQDJNLBSA-N 430.483 4.068 0 1 IIAF CO[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)CCc4nn[nH]n4)[C@@H]3[C@H](O)C[C@@H]2C1 1857542050 RVYJCLOWUBLCGZ-IFJDUOSNSA-N 430.637 4.413 0 1 IIAF COc1ccc(NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cncn4C)o3)C[C@@H]2C(C)C)cn1 2356304626 WEFMSJCQSQWEGL-CMKODMSKSA-N 436.560 4.383 0 1 IIAF C[C@H]1CC[C@@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23CO)N(C)C1 2356442876 STCDFEAJLQERQV-AUDGALORSA-N 445.688 4.236 0 1 IIAF COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3ccccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1 61959417 VFRGFZFRVATJLV-MBPYSEENSA-N 440.499 4.396 0 3 IIAF O=C(c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(C2CCCCC2)CC1 3051798 REWRJMXYIIGPGU-UHFFFAOYSA-N 448.592 4.139 0 1 IIAF COc1ccc2c(c1)c1c(n2C)CN(c2ccc(OC)c(OCCN3CCCCC3)c2)C1=O 3987582 XOSWZTBZHAOGQX-UHFFFAOYSA-N 449.551 4.221 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4055056 XFBQSWPQPQYWHH-OPURJYLOSA-N 438.330 4.291 0 1 IIAF O=C(NC[C@@H]1CCCO1)c1nn2c(c1Cl)N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 13124136 DBRZLZGTFINYHF-MJBXVCDLSA-N 446.832 4.245 0 1 IIAF CC[C@@H](/C=C/C(=O)OCCN(C)C)[C@]1(C)CC[C@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O 26834835 IJRWRMFNPYXLPH-DHAKXCBHSA-N 433.633 4.236 0 1 IIAF COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1 29553481 DSTDBVKRMUXQRL-UHFFFAOYSA-N 448.394 4.494 0 1 IIAF CC(C)(Oc1ccccc1O)[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242597 KIDJMYVMUSQSMP-IDARDXEESA-N 427.497 4.486 0 1 IIAF CS(=O)(=O)Nc1ccc(NC(=S)NCc2ccccc2)cc1Oc1ccccc1 43080030 JFZIQJFBWPDTOJ-UHFFFAOYSA-N 427.551 4.337 0 1 IIAF CC[C@@H](C)NC(=O)c1cnc(NC2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144188 DMEDNKVYVBFQRZ-OAHLLOKOSA-N 442.560 4.442 0 1 IIAF CN1CCC(N2CC[C@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)CC1 82159195 MWOMEWMABYLMHK-AREMUKBSSA-N 432.543 4.005 0 1 IIAF O=C(Nc1cccc(Cl)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCC1 95894174 KASHRDFLOYCCQB-FSSWDIPSSA-N 439.943 4.238 0 1 IIAF Cc1cccc(S(=O)(=O)NCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 114603609 BPVLKJSAFIGBKX-UHFFFAOYSA-N 445.560 4.213 0 1 IIAF CC1(C)c2cc(OCC(=O)NCCc3ccncc3)ccc2C(=O)c2c1oc1ccccc21 116890423 VCNNRBGXXCJDKM-UHFFFAOYSA-N 440.499 4.436 0 1 IIAF COc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)C2(CCC(OC(C)C)CC2)C3)c1 141391847 IQRVEIZRPVZDNO-ZSPKOWADSA-N 447.579 4.254 0 1 IIAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Br)c2)o1 169688998 CMPPBELXEZZMGQ-ROUUACIJSA-N 442.265 4.095 0 1 IIAF COc1ccc2ncn(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c2c1 201525992 DQJNIDZSJODNPQ-UHFFFAOYSA-N 442.479 4.157 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@@H](O4)[C@H]3c3ncc(C(F)(F)F)[nH]3)ccnc2N1 207795831 YMGZUMOBORQSGI-OKZBNKHCSA-N 428.370 4.143 0 1 IIAF O=C(Nc1cnccc1O[C@H]1CC[C@H](O)CC1)c1csc(-c2c(F)cccc2F)n1 299821850 MQUXRVLSWBLTHR-JOCQHMNTSA-N 431.464 4.418 0 1 IIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cccc(C(F)(F)F)c2[nH]1 586946417 XFPNBFOODNWKEU-UHFFFAOYSA-N 427.429 4.382 0 1 IIAF COc1ccc(OC)c(-c2nc3ccc(O)c4c3c(c2CC(=O)O)-c2ccccc2C4=O)c1 586993529 XMZTUSZQVWLYAA-UHFFFAOYSA-N 441.439 4.463 0 1 IIAF Cc1cc(-c2nc3cc(C(N)=O)ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587062531 XASJYGYQXIMNQR-UHFFFAOYSA-N 430.899 4.392 0 1 IIAF C[C@@H](c1nc2[nH]c(=N)[nH]c(Cl)c-2n1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199539 HNPZPQAVTBWBHQ-LBPRGKRZSA-N 448.914 4.312 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2cc(Cl)ccc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587377200 VEWYFCQXVVBWJZ-OAQYLSRUSA-N 436.291 4.267 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c[nH]c4c(I)cccc14)[C@@H](C2)C3=O 587429630 WAEJEYQWASDMEY-BUXKBTBVSA-N 431.229 4.270 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)CC/C1=C\N(C)C 587477963 YLYIUUGOZLOMHA-FTXPHJNYSA-N 430.545 4.135 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2cccc(C(=O)O)c21 587479927 DCGPVMJOHBUWBM-SANMLTNESA-N 428.440 4.496 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cc3c(cc1OCc1nc(C)no1)OCO3)CC2=O 587481540 GJISVVSBQLUCOE-LJQANCHMSA-N 438.436 4.050 0 1 IIAF Cc1cc([C@]2(CCC(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc(C)c1O 587609656 OUCPPFWLRFDDCU-BWKNWUBXSA-N 434.444 4.437 0 1 IIAF O=C(c1cncc(Br)c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654659 XWDIJGAKQCDCHB-UHFFFAOYSA-N 442.219 4.188 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2nccn2C)(C(Cl)(Cl)Cl)N1 587679862 HINQQHLZKSOTQJ-RMLUDKJBSA-N 441.559 4.470 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(Br)cccc12 587684876 QGUZTRABTWYPPA-WNWIJWBNSA-N 440.110 4.081 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)N(C(=O)OC(C)(C)C)C2(C)C)N1 587759860 HRVFSQSLAIUNDP-PRWKNARSSA-N 441.341 4.264 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587765433 CHZDFJBZLSPZGD-KLQXWQNESA-N 425.342 4.490 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2(CN3CCOCC3)CCCCC2)N1 587769310 AINFYWZNZAJYGD-YWZLYKJASA-N 425.386 4.446 0 1 IIAF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCC(=O)O 587788863 AGJABQTUAQCDOM-YBTHPKLGSA-N 438.293 4.074 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccn2S(=O)(=O)c2ccccc2)N1 587841948 SOYWMISBJSORAJ-RBZFPXEDSA-N 449.345 4.250 0 1 IIAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@H](c2ccc(O[C@@H]3CCCCO3)cc2)N1 962646161 WSVSJKFQFJBVKD-HQRMLTQVSA-N 437.414 4.179 0 1 IIAF COC(=O)c1ccc([C@]2(c3cccnc3Cl)NCCc3cnc4c(OC)cccc4c32)o1 963048578 TZRFCFVCHNHMSK-DEOSSOPVSA-N 449.894 4.109 0 1 IIAF COc1ccc(CO)cc1-c1cc([C@H](CC(=O)O)c2nnc(C)o2)cc(C(F)(F)F)c1 1772599487 GKCKSCXPWZBJLK-KRWDZBQOSA-N 436.386 4.171 0 1 IIAF COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1c(OC)ccc(OC)c1OC 1857613292 DGOCJABCCSYBKF-ANKZSMJWSA-N 444.480 4.008 0 1 IIAF CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCC1 2356315894 WGSUDVOQMHVMLX-ZDXQCDESSA-N 446.657 4.410 0 1 IIAF COC[C@@H]1[C@H](c2ccc(OC)c(OC)c2)[C@H]2c3c(c4ccccc4n(C)c3=O)OC(C)(C)[C@@H]12 2356413794 KNXDILKOIQXPQV-HGAHBTBJSA-N 449.547 4.487 0 1 IIAF COc1cc([C@H]2Oc3c(c(OC)c(OC)c4c3oc3ccccc34)O[C@H]2CO)ccc1O 2356857083 SGJYPKKJGHMZAM-PKOBYXMFSA-N 438.432 4.191 0 1 IIAF COc1ccc(CNC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 15937280 NGLMYBSRJNZGDB-AZGAKELHSA-N 442.559 4.219 0 3 IIAF O[C@@H](CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc12 13491148 HHHBXYJMJDRSJI-FQEVSTJZSA-N 428.529 4.057 0 1 IIAF Brc1cccc(Nc2ncnc3cc4[nH]cc(CN5CCOCC5)c4cc23)c1 21289260 GQMMJLLDUVOKED-UHFFFAOYSA-N 438.329 4.449 0 1 IIAF CC(C)=CC[C@]12Oc3cc(O)ccc3[C@]1(O)Oc1c3c(cc(O)c1C2=O)OC(C)(C)C=C3 34275447 MHRZMNXTSUHNDN-RPBOFIJWSA-N 436.460 4.190 0 1 IIAF biogenic COc1ccc(NC(=O)OC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nn2C)cc1 43525261 FHUNPCXSWVCXAU-POAQFYNOSA-N 436.512 4.115 0 1 IIAF biogenic CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(N)=O)co2)cc1 82069062 QHMZHSPRFOLRTM-NRFANRHFSA-N 435.524 4.127 0 1 IIAF Cc1nc(C(C)(C)O)ccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1 103249675 LYBHDMDZAIWNRX-OAHLLOKOSA-N 448.502 4.121 0 1 IIAF Cn1cc(C(=O)NOc2ccc(F)cc2F)c(OCc2cccc(C(F)(F)F)c2)n1 103277723 RKDZGOHSQBIUPN-UHFFFAOYSA-N 427.329 4.020 0 1 IIAF CC(C)(C)OC(=O)NCCCOc1ccc2c(c1)c(C#N)cn2-c1ccc(C(=O)O)cc1 142714837 UUKADYDBTPSTFV-UHFFFAOYSA-N 435.480 4.494 0 1 IIAF O=C(O)CCCOc1cc(Br)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 143497942 WDNCBZJMSQJCOU-KRWDZBQOSA-N 431.204 4.471 0 1 IIAF Cc1ccc(-n2nc(C3CCC(N(C)C)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 145868441 PAOYTZBIWOLOCB-UHFFFAOYSA-N 443.555 4.064 0 1 IIAF F[C@@H]1CCN(CCOCC2[C@@H]3CN(c4ncnc5scc(-c6ccccc6)c45)C[C@@H]23)C1 146394591 WUXNGNKVPHAHCJ-GUDVDZBRSA-N 438.572 4.101 0 1 IIAF CC1(C)C(=O)N(Cc2ccccc2)C(=O)N1CCCCCN1CCN(c2ccccc2)CC1 169311169 VIHIJXMLDHEJKT-UHFFFAOYSA-N 448.611 4.222 0 1 IIAF COc1ncccc1[C@H]1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccco2)cc1 169696862 SKWLIVLURVOKAK-NRFANRHFSA-N 444.491 4.093 0 1 IIAF Cc1ccc2[nH]ccc2c1-c1nc(C(N)=O)c(-c2ccc(N3CCNC(C)(C)C3)cc2)o1 205428351 XSLUZOLUJPDNGT-UHFFFAOYSA-N 429.524 4.085 0 1 IIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)[C@@H]3CCc4ccccc43)c2)CC1 210638485 WQJMLWPPEPVWRT-XMMPIXPASA-N 433.596 4.482 0 1 IIAF Cc1nc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)cn1-c1ccc(Cl)cc1 218290740 ZQMNNLVJLTTWPP-ZJNRKIDTSA-N 444.898 4.480 0 1 IIAF FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCOCC3)n2)C1 299858892 FBTGAWKEJSISFL-UHFFFAOYSA-N 429.393 4.373 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586939832 XODLRKVZIQLXCY-LJQANCHMSA-N 447.923 4.217 0 1 IIAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1 586945810 MIBSNIKLQKVZFC-UHFFFAOYSA-N 429.857 4.295 0 1 IIAF COC(=O)c1ccc2nc(-c3csc(Nc4cccc5ncccc45)n3)[nH]c2c1OC 587018385 YEIPRWNTYJWORS-UHFFFAOYSA-N 431.477 4.773 0 1 IIAF Cn1nc(-c2nc3ncnc(Cl)c3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130268 KDPVHYFVABRONZ-UHFFFAOYSA-N 427.802 4.223 0 1 IIAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3ccnc(Br)c3[nH]2)c1 587153933 FMJSZFNIFSUHRZ-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF COc1ccc(Br)c(C(=O)c2c(CO)oc3cc(Br)cnc23)c1 587273979 QZXBMVUGQWJSMD-UHFFFAOYSA-N 441.075 4.085 0 1 IIAF COC(OC)c1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccnc1Cl 587552251 PCWJIPNCUFOXRT-XLIONFOSSA-N 427.840 4.435 0 1 IIAF C[C@]1(c2cn(CC(=O)O)c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580002 WMTTXYPEHSXMIU-RCZVLFRGSA-N 429.428 4.309 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c[nH]nc1-c1ccc2c(c1)OCCO2 587590797 ATNNVAOFEUJGRC-PXDATVDWSA-N 442.427 4.256 0 1 IIAF COC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1cn(C)nc1C 587628456 TULRMQFAEVXVKI-UHFFFAOYSA-N 433.308 4.265 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\C(=O)O)(c2ccc(F)cc2F)N1 587726566 XTVUXQJYLCBVSX-CSGJHBHBSA-N 426.232 4.285 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2ccc3c(c2)OCO3)N1 587741386 GZWNFJSAJUUHJF-BIBXISHDSA-N 435.293 4.095 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCOc2ccccc2C(N)=O)N1 587750603 UUASRPLZIRXEDB-ZSEKCTLFSA-N 435.337 4.296 0 1 IIAF CC(=O)[C@H](c1ccccc1C(=O)O)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587825969 IYNDFUJQZHBMES-BJUBFADDSA-N 434.305 4.409 0 1 IIAF Cc1ccc(C)c([C@@]2(c3ccccc3C(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963014795 AOEVXYPQYYNRTM-CLYVBNDRSA-N 426.516 4.347 0 1 IIAF COC(=O)[C@@H]1Cc2ccccc2[C@@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963818911 VBLQFMZXDAFUSY-RBJSKKJNSA-N 438.527 4.482 0 1 IIAF COC[C@H](C1CC1)N(c1ccc(Cl)cc1)c1cnc(C(=O)[C@H]2C[C@H]2C(=O)O)c(OC)c1 1772584118 OXOCOHAWBWDYCR-IPMKNSEASA-N 444.915 4.210 0 1 IIAF CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc4c(ccn4C)c3)c2)cs1 1857546196 RDHVSQOKMOKHGN-UHFFFAOYSA-N 426.523 4.061 0 1 IIAF CN(C)CCCN=c1[nH]c(/C=C/c2ccc(F)cc2)nc2ccc(Br)cc12 1857555540 PWQCUQXKJUPYKG-IZZDOVSWSA-N 429.337 4.487 0 1 IIAF COc1ccc(C(F)(F)F)cc1NC[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C 1857564535 VFZGRGFVYHNCKD-YJBOKZPZSA-N 428.476 4.213 0 1 IIAF CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2cccc(Cl)c2Cl)CC12CC2 1857651398 VVJCMTUCIUSSNV-HNNXBMFYSA-N 431.327 4.397 0 1 IIAF COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)C=Cc3ccc(O)c-2c3)[C@H]2CCCCN2C1 2356347514 UBSAECZDGDZVCX-AMHTUMDSSA-N 435.520 4.357 0 1 IIAF CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1 3786520 NPLHDPAQRZJWHX-UHFFFAOYSA-N 446.377 4.405 0 1 IIAF C[C@H](CNc1cccc(-c2ncccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1 13686468 DKQAXJMPOURSQQ-VFNWGFHPSA-N 425.916 4.224 0 1 IIAF O[C@H]1CCCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927555 FEVPYBAQJXRXBI-DHLKQENFSA-N 444.566 4.240 0 1 IIAF O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@H]1Cc1c([nH]c3ccccc13)[C@@H]2C1CCCCC1 26946531 BLOLFTVBCGZNLB-CUYJMHBOSA-N 427.548 4.284 0 1 IIAF NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cnc2ccccc2n1 28458902 DEYFPFJUHOXKJQ-UHFFFAOYSA-N 443.580 4.443 0 1 IIAF CC(C)(Cc1ccc(-c2ccccc2)cc1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2 45367663 WXZVWAJZFAHQGG-QHCPKHFHSA-N 432.520 4.034 0 1 IIAF COc1ccc(C(=O)OCCCCCCOC(=O)c2ccc(OC)c(OC)c2)cc1OC 49803808 QOQVDMLPZGALKE-UHFFFAOYSA-N 446.496 4.295 0 1 IIAF CSC[C@@H]1CN(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 72137925 UYHYMTHOMHISPK-KBXCAEBGSA-N 433.371 4.420 0 1 IIAF Cc1c2c(n3c1CCCN(C)[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 72175712 XXAWNLULHYRRBI-IRXDYDNUSA-N 436.600 4.107 0 1 IIAF CNc1ccc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3C4)cc2n1 95581932 LOMMVSNHQQDMLI-UHFFFAOYSA-N 445.567 4.280 0 1 IIAF FC(F)COc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CCNCC4)nc12 96169867 UADYJUZZUPEKTR-UHFFFAOYSA-N 435.478 4.472 0 1 IIAF COc1ncccc1[C@H]1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2noc(C)n2)cc1 96177202 AKXTXVFUHJCOLA-IBGZPJMESA-N 444.495 4.219 0 1 IIAF O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2cccnc2)c(-c2ccc(Cl)cc2)c1 103247985 GZANEENHXGTSQQ-FGZHOGPDSA-N 437.927 4.409 0 1 IIAF CC(C)Cc1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144919490 JKRDTWYOUFVNHP-QHCPKHFHSA-N 446.469 4.053 0 1 IIAF O=C(C[C@@H]1CCOC1)N1CCC(Oc2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 166066811 JDRLXGZYCYBEMH-IBGZPJMESA-N 449.551 4.031 0 1 IIAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CCC[C@@H]1c1nnc(-c3ncccn3)n1C2 215908870 FCWVNMGJKGGYLS-SMDDNHRTSA-N 448.836 4.157 0 1 IIAF CO[C@H](C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cc(-c3ccc(Cl)cc3)on2)n1 221909275 OCQDKNFJFBGAAN-OGHNNQOOSA-N 443.891 4.318 0 1 IIAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(CO)ccc5[nH]4)[nH]c23)cc1 586953959 URGXFROSMVPIGS-UHFFFAOYSA-N 448.504 4.013 0 1 IIAF O=C(O)c1cc(F)cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12 586961535 RVPBSPIGWJOREG-BKTGTZMESA-N 443.500 4.095 0 1 IIAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2c(Cl)c(Cl)cnc2[nH]1 586984390 KWMMOEYZHZFTMB-LBPRGKRZSA-N 428.117 4.447 0 1 IIAF COC(=O)c1c(CC(=O)O)[nH]c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1C 587105990 IZENPUBMKPUKHQ-UHFFFAOYSA-N 426.428 4.163 0 1 IIAF Cc1c(I)cnn1[C@H](C)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587182016 KTFVVOCUBLKAIJ-SSDOTTSWSA-N 438.166 4.440 0 1 IIAF COc1c(NC(=O)C(C)(C)C)ccnc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580609 SRZUZVSYFBYQAB-JPYJTQIMSA-N 448.475 4.483 0 1 IIAF CC(=O)C[C@@]1(c2cccc(NC(C)=O)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587746173 YQCLNXWZURSGRO-QKVFXAPYSA-N 433.321 4.304 0 1 IIAF COC(=O)c1cc(Br)c2nc(-c3ccc([C@@H]4C[C@@H]4C(=O)OC)cc3)[nH]c2c1 587786893 SKNCRUXMVORTAT-KBPBESRZSA-N 429.270 4.056 0 1 IIAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587799277 XQBBFJLBXIHKQS-OVWNDWIMSA-N 441.304 4.009 0 1 IIAF CCN(c1ccc(-c2csc(CC(=O)Nc3ccc(Cl)cc3)n2)cc1)S(C)(=O)=O 587922549 DPMAOIJNAJMQGI-UHFFFAOYSA-N 449.985 4.431 0 1 IIAF O=C(CSc1nnc2n1CCCN2C(=O)Nc1ccc(Cl)cc1)c1cccs1 958026576 QJTGMZZGGBQBNV-UHFFFAOYSA-N 433.946 4.410 0 1 IIAF Cc1cccc([C@]2(c3cccc(CN4CCC4)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963505428 AUKKVBFUKBSOPS-RBJSKKJNSA-N 442.559 4.106 0 1 IIAF Clc1ccc2c(NCCn3cnc4c(N5CCCC5)nc(Cl)nc43)ccnc2c1 1772579208 FUVFLBOAQFJQJK-UHFFFAOYSA-N 428.327 4.394 0 1 IIAF Cc1cc2c(N3CCN(CCCCOc4ccc5c(c4)NC(=O)CC5)CC3)cccc2n1C 1857567195 UNVVHHGPERKXNQ-UHFFFAOYSA-N 446.595 4.353 0 1 IIAF CC(C)[C@@H](O)C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356589029 PNJDDNGAXOYFJN-FTKHGSCLSA-N 434.661 4.157 0 1 IIAF C[C@@H](C=C[C@@H](C)[C@@H](C)CO)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2356716439 MLGXWUJUDAONDC-YORMAYPJSA-N 446.672 4.469 0 1 IIAF CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](C2CCCCC2)[C@@H]1CCCO 13657032 AHDYIVBCXUSCMN-MHPIHPPYSA-N 441.572 4.041 0 3 IIAF CC[C@H](C)n1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccsc2c1=O 2925101 KDXARNOSXKUQNY-NSHDSACASA-N 432.958 4.383 0 1 IIAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4055907 VONUJVQPVYVJFA-SKRIEOTFSA-N 444.959 4.354 0 1 IIAF CCCCn1nc(CC)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13760992 MUEXBRNBVBMUAH-UHFFFAOYSA-N 430.512 4.382 0 1 IIAF CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 36188597 TWNQTEKQRQGYTH-JGIJHMCGSA-N 445.648 4.479 0 1 IIAF O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(Cl)cc3)C2=O)cc1 84671688 OZXKQYZJZZAGQB-PCCBWWKXSA-N 448.862 4.089 0 1 IIAF CCC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21 96941636 JIVXGMRTQUNPHZ-DFWAIWNTSA-N 434.559 4.072 0 1 IIAF CCCCCNC(=O)c1coc([C@H]2[C@@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 100756993 BBPRUNPUJIUXSE-XHRGMSINSA-N 440.540 4.116 0 1 IIAF CC(C)C[C@@H](O)Nc1nc(Nc2ccc(-c3cncnc3)cc2)c2ncn(C(C)C)c2n1 103197162 BOLOCLITWRGHFA-LJQANCHMSA-N 432.532 4.384 0 1 IIAF CCNC(=O)N(C)c1cc(C(=O)N[C@@H](C)c2cnccn2)cc(-c2ccc(Cl)cc2)c1 142651433 BTNGTASORYIKPR-HNNXBMFYSA-N 437.931 4.454 0 1 IIAF O=C(NCCc1ccccc1)[C@@H]1CC[C@@]23CCN(CC4CC4)C[C@@]2(Cc2ccc(O)cc23)C1 169727646 GZXQLSMWBRUUDH-USOMCTOXSA-N 444.619 4.447 0 1 IIAF Cc1cc(F)c2[nH]ccc2c1-c1nc(C(N)=O)c(-c2ccc(N3CCNC(C)(C)C3)cc2)o1 205272038 OPWLMVVARKPWEA-UHFFFAOYSA-N 447.514 4.225 0 1 IIAF Cc1nc(N[C@H](C)c2cccc(-c3cnn(C)c3)c2)cc(-c2ccc(C(N)=O)c(F)c2)n1 205845876 NCADRPQKTGKFHH-CQSZACIVSA-N 430.487 4.264 0 1 IIAF Cc1nn(C2CC2)c2c1[C@@H](c1cccc(C(F)(F)F)c1)N(c1cc(C)c(=O)n(C)c1)C2=O 220282017 BURYFVYAIGGHQI-LJQANCHMSA-N 442.441 4.302 0 1 IIAF Cn1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 253679409 VRPJOMUESOVLOI-MEMLXQNLSA-N 427.556 4.324 0 1 IIAF C[C@@H]1CN(CCC(=O)N[C@H](c2cccnc2)C(F)(F)F)Cc2cc(Cl)ccc2O1 299845360 ZOCMOUXRFBBTDE-BFUOFWGJSA-N 427.854 4.128 0 1 IIAF OC1CCN(Cc2ccc(NCCCc3ccc(OCc4ccccc4)nn3)cc2)CC1 473108500 MJYOVAQKEPMTHM-UHFFFAOYSA-N 432.568 4.057 0 1 IIAF Cc1c(Br)cc2nc(CCC(=O)c3ccc(S(C)(=O)=O)cc3)[nH]c2c1C 586927089 TXPTWPRYIKLHIJ-UHFFFAOYSA-N 435.343 4.161 0 1 IIAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(F)c(F)c(F)cc3[nH]2)cc1 586944455 RDLJOQJXPRXIPF-UHFFFAOYSA-N 437.468 4.230 0 1 IIAF COC(=O)c1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1OC 587019541 PMAAPUNNYTWVPN-UHFFFAOYSA-N 437.481 4.049 0 1 IIAF COCCN1C(=O)CC[C@H](c2nc3ccc(C(=O)O)cc3[nH]2)[C@H]1c1ccccc1Cl 587063698 ZAUMNUOFDXZCAN-MGPUTAFESA-N 427.888 4.008 0 1 IIAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cncc(Cl)c2[nH]1 587141315 OXLWBYIWNNYLRW-CQSZACIVSA-N 431.320 4.470 0 1 IIAF CCOC(=O)[C@]1(c2ccc(N(C)C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338451 QDAHVMDTNOVTJD-JYFHCDHNSA-N 449.478 4.415 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnc3ccc(Br)cc3c1C(=O)O)O2 587372116 NZJRAYZHLMRMNN-OAQYLSRUSA-N 441.281 4.467 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cn(Cc4cccc(C(F)(F)F)c4)nn1)[C@@H](C2)C3=O 587422073 NJYIPGYYWZFMPZ-KKSFZXQISA-N 429.398 4.017 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC2(CCNCC2)Oc2cn(C(C)(C)C)nc21 587477442 RFTWKMVYRKZHIA-RUZDIDTESA-N 439.556 4.062 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(O)c(Br)cc1O 587541362 UAORGQMFDYIWQW-PXNSSMCTSA-N 429.222 4.269 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1 587590970 TZFCWUMSRADSFU-AUSIDOKSSA-N 431.400 4.283 0 1 IIAF O=C(O)C1=C[C@]2(c3cc(Br)ccc3O1)c1c(F)cccc1C[C@@H]1CCCN12 963101998 JWFQSHKXKVLCIH-QKKBWIMNSA-N 430.273 4.213 0 1 IIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]34CC=Cn3ccnc34)nc(Cl)nc21 963916097 RMOXKYURENOUKS-QHCPKHFHSA-N 447.930 4.143 0 1 IIAF CC(C)Cc1csc(-c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)n1 1772628584 JVSIEXJWGNQPPG-MRXNPFEDSA-N 438.601 4.119 0 1 IIAF C[C@H](NC(=O)[C@@H](C)O)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772650126 VXVROJLTKICIPX-OBWXTZQISA-N 426.532 4.060 0 1 IIAF CN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(N(C)[C@H](C)c2ccccc2)n1 1857655249 RNFMTYSOYUEJGE-SECBINFHSA-N 425.361 4.020 0 1 IIAF NC(=O)c1ccc(-c2cc(C(=O)O)cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1 1911580650 VZYVMIVSGKLRLJ-UHFFFAOYSA-N 428.366 4.422 0 1 IIAF CCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)[C@H]1c1cccc(Cl)c1 199359395 CTKWHDWWKXLPBS-SFHVURJKSA-N 426.321 4.229 0 3 IIAF CCCCC/C=C\CC1=C[C@H]2C(=O)[C@]1(OC(C)=O)C=C[C@H]2[C@@H](CCC(=O)OC)OC(C)=O 14927613 YIWFJLGLYGKPCC-WGXSZPDRSA-N 446.540 4.011 0 1 IIAF Clc1ccc(-c2nc3c(N4C[C@@H]5[C@H](CCN5Cc5ccccc5)C4)ncnc3o2)cn1 28113191 BEZADOVZHRCEFY-QZTJIDSGSA-N 432.915 4.044 0 1 IIAF O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2F)nc1C(F)(F)F 28645378 WTDJZXIANMNOOX-UHFFFAOYSA-N 432.805 4.188 0 1 IIAF CNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 29048060 PPIFUYCFGJGTGQ-UHFFFAOYSA-N 442.563 4.260 0 1 IIAF CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(C(=O)O)c2)cc1 36485853 ANMKPHOCPUVRHE-UHFFFAOYSA-N 448.610 4.104 0 1 IIAF O=C(O)c1cccnc1Oc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2 38907682 IEHGSMRGTQBBGO-UGKGYDQZSA-N 438.911 4.406 0 1 IIAF CC1=C(S[C@@H]2CCOC2=O)[C@@]2(C)C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]2C1 40511526 JBNWTNXLSLDHLW-QITKAHHGSA-N 432.557 4.290 0 1 IIAF COC(=O)c1cc2ccc(OCCc3nc(-c4cccc(OC)c4)oc3C)cc2oc1=O 40862996 CVQDRFJTXXPSCU-UHFFFAOYSA-N 435.432 4.173 0 1 IIAF CC[C@@H](C(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Cl)c2)C(=O)O1)c1ccccc1 40891634 PMVAJPLSONVFCO-CJFCKSBESA-N 432.875 4.278 0 1 IIAF Cc1cccc2nc(-c3cccc(-c4ccc(NC(=O)CN5CCOCC5)cc4)c3)[nH]c12 45188337 NWSRXUKFZHEBCU-UHFFFAOYSA-N 426.520 4.476 0 1 IIAF CCN(c1nc(NC[C@@H]2CCCO2)nc(Oc2ccc(OC)cc2)n1)C1CCCCC1 82066430 PWTXPALQTRTEJP-FQEVSTJZSA-N 427.549 4.422 0 1 IIAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NCCC(C)C)c2cc1OC 82130160 ZAOZGSMEJSGAJK-GOSISDBHSA-N 444.576 4.416 0 1 IIAF CC(=O)OC[C@]12CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]1[C@H](OC(C)=O)C[C@@]1(C)OC(=O)C[C@@H]12 86037352 GKCDBEHUUHMDMV-VIJROZIBSA-N 434.573 4.436 0 1 IIAF biogenic COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCCN2CCCCC2)cc1 96935160 CTEHHBOBZOCAIT-XNMGPUDCSA-N 447.579 4.430 0 1 IIAF Cc1ccc(CNC(=O)[C@@H](CCN)NCCC=C(c2ccccc2)c2ccccc2)cc1 169349892 YRZQLUTYTYKRDR-HHHXNRCGSA-N 427.592 4.440 0 1 IIAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnc4occc4c3)c2)c2cncnc21 169708008 WPRGLGRTQCTKGO-UHFFFAOYSA-N 426.436 4.032 0 1 IIAF COC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1[C@@]21N=C(N)N(C(C)C)C1=O 204100677 PHPCWCQQZNAGLR-DFTBRHRKSA-N 442.563 4.117 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(Cl)cc1F 220245969 ZNOHVDRCBUMAQG-UHFFFAOYSA-N 425.894 4.267 0 1 IIAF O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3ccccn3)nn2)ccc1O 299828470 JMJFRUAEHQLLBH-UHFFFAOYSA-N 425.370 4.306 0 1 IIAF CC(=O)Nc1cccc(CNC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1 473095906 XWJBKWASHCYSFJ-XMMPIXPASA-N 439.519 4.245 0 1 IIAF COC(=O)c1cc(Cl)c2[nH]c(CCn3ncc4cc(Br)ccc43)nc2c1 587002027 ICGNFGMMKKIBJA-UHFFFAOYSA-N 433.693 4.358 0 1 IIAF CS(=O)(=O)c1ccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2c1 587053994 FOVZGDQHRUJFKX-UHFFFAOYSA-N 448.331 4.150 0 1 IIAF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 587122850 ZOYMONVJKRMVKS-UHFFFAOYSA-N 426.811 4.368 0 1 IIAF O=S(=O)(Nc1ccccc1-c1nc2cc(Br)ncc2[nH]1)c1ccc(F)cc1 587170468 DIPMEIAVFQBUHP-UHFFFAOYSA-N 447.289 4.327 0 1 IIAF C[C@@H]1CN(C[C@@H]2CCCO2)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348404 WNYBOLVZXXPACA-JAIPWSMFSA-N 425.500 4.150 0 1 IIAF CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3cnc(N)c(C(=O)OC)c3)cc1)CC2=O 587472498 IRXCTMFTSZWUJQ-QFIPXVFZSA-N 432.476 4.482 0 1 IIAF CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc(C(F)(F)F)c21 587558559 XBANXYPPSJIWEG-HTAPYJJXSA-N 441.361 4.245 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCc1nc(-c3cccnc3)ncc12 587587276 NJBFCRMOOVYKLZ-BKMJKUGQSA-N 437.455 4.438 0 1 IIAF CCOC(=O)C[C@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598029 AFCILHFFUDVHHY-WIOPSUGQSA-N 434.444 4.211 0 1 IIAF COC(=O)c1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)n2c(C=O)cccc12 587770384 QBUKSTHDIKXCIG-BIBXISHDSA-N 445.288 4.064 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3(CCNCC3)Oc3ccccc32)N1 587797905 SPVAPPROOLRXMK-RCDICMHDSA-N 431.349 4.271 0 1 IIAF COc1cccc([C@@]2(c3ccccc3)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)n1 962661897 IHPRLTRZWLVMGB-RRPNLBNLSA-N 439.515 4.029 0 1 IIAF CCOc1ccc(NC(=O)COc2ccc(-c3nc(O)c4ccccc4n3)cc2OC)cc1 1857589058 HIQAEFJOXKVGCF-UHFFFAOYSA-N 445.475 4.427 0 1 IIAF O=c1cc(N[C@H]2C[C@H](N3CCN(c4nccc5ccccc45)CC3)C2)c2ccccc2o1 1857592709 BEOVKUPOSOHJTC-MXVIHJGJSA-N 426.520 4.106 0 1 IIAF CC(=O)O[C@@H]1O[C@H]2OC(=O)C[C@@]1(OC(C)=O)[C@@H]2[C@]1(C)CCC2=C(CCCC2(C)C)[C@H]1C 2356468055 PDURMANURHSGCI-VXGMBJKKSA-N 434.529 4.040 0 1 IIAF Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1CCc1ccccc1 4388359 HHAGMUJXZIIVKK-UHFFFAOYSA-N 425.539 4.277 0 3 IIAF O=C(O)COc1cccc2c1CC[C@@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2 3813584 UZJAIYJXBYWENR-SANMLTNESA-N 447.487 4.345 0 1 IIAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1c(F)cccc1Cl 4296956 HIBJQWBCAARPGE-OPURJYLOSA-N 438.330 4.291 0 1 IIAF CCOCn1nnc(-c2ccnc(Oc3cccc(NC(C)=O)c3)n2)c1-c1ccc(F)cc1 13489729 NBVOAJCIHXKQPR-UHFFFAOYSA-N 448.458 4.286 0 1 IIAF Cc1ccc(Cl)c(Nc2cc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)ncn2)c1 13538044 UOOGYXHQWUAUFW-KRWDZBQOSA-N 427.936 4.227 0 1 IIAF CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C1CCCC1 13583839 WCHFDGODTPCJAM-SFHVURJKSA-N 432.565 4.371 0 1 IIAF O=P(O)(O)[C@@H](CCCc1ccc(-c2ccc(-c3ccccn3)cc2)cc1)S(=O)(=O)O 13746392 KJQOKKXIAMQWBI-OAQYLSRUSA-N 447.449 4.130 0 1 IIAF Cn1c(C(=O)NCCc2c[nH]c3ccccc23)cc(Br)c1Br 27578826 IDJYXLCQQHCDLA-UHFFFAOYSA-N 425.124 4.004 0 1 IIAF c1ccc2c(c1)CCCc1c-2n(CCc2nnn(CCN3CCCC3)n2)c2ccccc12 40952447 NRRMZPKCOVXNON-UHFFFAOYSA-N 426.568 4.122 0 1 IIAF C[C@H](CC(=O)N(C)C)CC(=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 45337902 IZXYJNVWSOPVJL-KBMIEXCESA-N 442.003 4.078 0 1 IIAF COC(=O)[C@@H]1CN(Cc2n[nH]c3cccc(OCc4ccc(C(C)(C)C)cc4)c23)CCC1=O 49841591 CYOYDMUIWAWJJP-LJQANCHMSA-N 449.551 4.003 0 1 IIAF CC(=O)N1CCN(c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccco3)n2)CC1 82165743 IXHITRKROMWWGO-UHFFFAOYSA-N 431.521 4.196 0 1 IIAF CCOC(=O)C1=C(C)N(c2ccccc2)C(C)=C(C(=O)OC)[C@@H]1c1ccc2c(c1)OCO2 96917942 QGFSWFUTTLVVSM-QHCPKHFHSA-N 435.476 4.303 0 1 IIAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(F)cc1Cl 146089074 UVTZABKSHCWZSF-IFXJQAMLSA-N 447.938 4.316 0 1 IIAF COc1ccc(Cl)cc1C(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)[C@@H](C)C1 169348414 GDNKBQYGUYABJG-ZDUSSCGKSA-N 442.972 4.193 0 1 IIAF COc1ncccc1[C@@H]1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(C2=NCCS2)cc1 169696923 ALJZSPJFCTZKJK-LJQANCHMSA-N 447.564 4.354 0 1 IIAF CC(C)C[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccccn1 207739063 CVUWGPDHDBKCIS-LJQANCHMSA-N 430.499 4.238 0 1 IIAF COc1ccc2cc([C@@H](C)c3nc4s/c(=C\c5ccc(C)s5)c(=O)n4n3)ccc2c1 299856853 CIIFPTDYENWNLM-FAPYRAKZSA-N 433.558 4.382 0 1 IIAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc([C@@H](N)N=O)cc3[nH]1)N2 587031151 LVAAIQBBYXLIOS-RJOFQIGESA-N 428.543 4.414 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1sccc1NC(=O)c1ccccc1C(=O)O)O2 587410455 MXBLAPHMUIYRBT-QHCPKHFHSA-N 436.489 4.470 0 1 IIAF COCCOCCOCCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522315 KXBCINZSMHDGQT-RUZDIDTESA-N 440.536 4.330 0 1 IIAF C[C@]1(c2ccc(N3CCOCC3)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557338 MUOABVFQDVAXKX-WIOPSUGQSA-N 435.451 4.245 0 1 IIAF CCC[C@]1(c2cc3c(cc2N)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579815 QOOINJSMRSOWGE-RCZVLFRGSA-N 433.460 4.403 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ncc(Br)cc2N(C)C)N1 587678202 BVKLHOWLHSNDKK-JDNHERCYSA-N 443.158 4.435 0 1 IIAF CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2N1CC(=O)O 587766091 FADZENUHNSPSGQ-QKVFXAPYSA-N 431.305 4.174 0 1 IIAF COCCOCCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587792949 MDJSQMPIESWMEV-SZNDQCEHSA-N 438.337 4.254 0 1 IIAF CNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccccc2)c1 653747679 JPZIVYXCCSIDMY-UHFFFAOYSA-N 425.598 4.443 0 1 IIAF CC[C@@]1(c2ccc(C3OCCO3)s2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962675802 WYCFRIFZPKUTSI-ZEQRLZLVSA-N 438.549 4.094 0 1 IIAF CCCCCOc1ccc([C@@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962923730 RVHPEGWCERHLNU-SQJMNOBHSA-N 443.515 4.492 0 1 IIAF CCOC(=O)C[C@@]1(c2ccccc2Cl)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962956045 AYIIGYONTWMNFI-YWZLYKJASA-N 444.261 4.067 0 1 IIAF CC(C)(C)CCOc1cccc2occ(CN(CCO)C(=O)Cc3ccccc3)c(=O)c12 1772573832 NSAYIOTYRLTCCG-UHFFFAOYSA-N 437.536 4.172 0 1 IIAF COc1ccc2c(c1)c(Br)c1n2CCN2C(=O)c3cc(F)ccc3N(C)[C@@H]12 1857572596 KWWLVSQDCJULSZ-LJQANCHMSA-N 430.277 4.156 0 1 IIAF CC(C)(O)CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2 2356401239 XXBURCMWXSSFAJ-HXUWFJFHSA-N 440.492 4.398 0 1 IIAF CC1(C)C[C@@H]2C3=CC[C@@H]4[C@H](CC[C@@H]5C(C)(C)[C@H](O)CC[C@@]54C)[C@@H]3C[C@@H]3O[C@H]1[C@H](O)[C@]32CO 2356453601 DBRQHSVUABSBPC-XFURMRHESA-N 444.656 4.319 0 1 IIAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4ccsc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356594685 YNJHXRZFLYBMEH-RPYQXCNASA-N 448.654 4.323 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCC(C)(C)CO 773199 CQUKYAOALPOKKM-PZJWPPBQSA-N 448.922 4.104 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4214325 NFKMKLXRDFXCNJ-DNQXCXABSA-N 443.588 4.228 0 1 IIAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4310498 MQLGAUWIHBBUDK-ZOGZYCIHSA-N 434.577 4.241 0 1 IIAF CCN1c2ncc(C[S@](=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780575 PJHNLYXCFFTMJX-GDLZYMKVSA-N 426.929 4.186 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1C[C@]2(C)[C@@H]3C(=CC[C@H]2C(C)(C)[C@H]1OC(=O)/C(C)=C\CC)CO[C@H]3O 38800993 OFSKLNUEVQSAIH-XCXFLYICSA-N 446.584 4.480 0 1 IIAF O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)c2[nH]1 45365984 FYKNIPICMCPTJD-UHFFFAOYSA-N 449.410 4.468 0 1 IIAF O=c1c2cc(-c3ccccn3)oc2ccn1-c1ccc2c(cnn2CCN2CCCC2)c1 64559697 OAIIHIKDTQANME-UHFFFAOYSA-N 425.492 4.091 0 1 IIAF Cn1cc(-c2ccccc2)c(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)n1 95585590 LLRRFBPMDQYEOR-UHFFFAOYSA-N 430.486 4.276 0 1 IIAF C/C=C/c1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccc(OC)cc4)C[C@@H]23)cc1 95874635 RZMBMSVRIOKJNG-IXBUHVRKSA-N 435.568 4.185 0 1 IIAF COc1cc2c(cc1OC)[C@@]1(Cc3ccccc3Br)OC(C)=CC(=O)N1CC2 96935346 YGALMOQVQFSPNJ-JOCHJYFZSA-N 444.325 4.181 0 1 IIAF O=C(OCCC[18F])[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C\I)c1)N2 101692057 CYHDCZGFQGQXJH-ZRWFIQAVSA-N 442.303 4.219 0 1 IIAF O[C@@](Cn1ccnc1)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 103173140 KQVAZOLXZNRDGK-FQEVSTJZSA-N 430.295 4.162 0 1 IIAF Cn1cc(-c2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cn1 117771664 IFYBRJDTTGNRIE-DEOSSOPVSA-N 445.429 4.122 0 1 IIAF COc1ccc2[nH]c(-c3c(O)nc4sc(Cl)cc4c3N[C@H]3CCCNC3)nc2c1 299830743 NTXWXFSAJRMWNA-JTQLQIEISA-N 429.933 4.371 0 1 IIAF Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(S(=O)(=O)O)ccc2[nH]1 586981189 LZAQAIXWDFHONX-UHFFFAOYSA-N 432.299 4.338 0 1 IIAF O=C1COc2cc3[nH]c([C@@H]4C[C@@H]5CCCC[C@@H]5N4C(=O)Cc4ccsc4)nc3cc2N1 587024471 ANSUISTYPONFNU-JVPBZIDWSA-N 436.537 4.030 0 1 IIAF N[C@@H](Cc1ccc(I)cc1)c1nc2cccc(OC(F)(F)F)c2[nH]1 587183682 GLFFPQFTCMKOFC-NSHDSACASA-N 447.198 4.309 0 1 IIAF C=CN1CC[C@@H]([C@@]2(c3cccc(Br)c3)CC(=O)c3cc(C)cc(N)c3O2)C1=O 587376464 IPASBRIAOUZDIO-VGSWGCGISA-N 441.325 4.192 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(C=C(C(=O)O)Oc3ccc(Br)cc31)CC2=O 587458910 UZTREXFCYPKDDB-OAQYLSRUSA-N 445.265 4.329 0 1 IIAF C[C@]1([C@@H]2CN(C(=O)OCc3ccccc3)CCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587513305 JCZIYXJIVZGOOP-JYFHCDHNSA-N 435.520 4.327 0 1 IIAF C[C@]1(CC(=O)NCCCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570383 INTHIBTWTZUPCY-ZEQKJWHPSA-N 431.488 4.252 0 1 IIAF Nc1ccc2c(c1)C(=O)c1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577136 JCMCVSZPFWDGNX-HOFKKMOUSA-N 435.435 4.424 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594740 IKCSRDBUZMCJKB-BKMJKUGQSA-N 446.455 4.080 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596069 QUPNAVRIERUWCF-KDUOXAEVSA-N 437.492 4.368 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)n3nccc3C)c(=O)c3ccccc23)c(O)c1 587667208 IOKBFHYZGJXLMD-KRWDZBQOSA-N 445.523 4.022 0 1 IIAF COc1ncc(Br)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587688501 XTFDFZABSHVVNK-VXJOIVPMSA-N 430.115 4.378 0 1 IIAF COC(=O)[C@]1(C)CCc2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587808746 PDZQTXBPJZMNBA-BGUDKVOASA-N 432.333 4.492 0 1 IIAF Cc1ccc2c(c1)[C@@]1(CCCS2(=O)=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844592 OLUXDPRBBHRCOX-RNODOKPDSA-N 438.362 4.242 0 1 IIAF Cc1ccc2c(c1)[C@]1(C=C(C(=O)O)O2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962636866 JHTCABLGKAAFQN-DWACAAAGSA-N 438.527 4.346 0 1 IIAF CC[C@]1(c2ccc(F)cn2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963145949 VZEOXHVXNGKOMB-VWLOTQADSA-N 435.499 4.172 0 1 IIAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21c2ccccc2C[C@@H]1CN 963862958 LCZNLMZVUCHHCV-KYTVRQNUSA-N 436.552 4.006 0 1 IIAF CO/N=c1/ssc(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)c(N)c1 1772606280 XOHRRRGCHOFJLA-LSDHQDQOSA-N 434.539 4.222 0 1 IIAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(CCCc4ccccc4)CC3)n2)c1 1772657184 DGMUVCHBACOOIP-UHFFFAOYSA-N 430.556 4.214 0 1 IIAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(Cc2ccncc2Cl)CC[C@]1(C)O 2356775945 RZXXRRJAZODBLJ-SJBKTWHCSA-N 436.021 4.416 0 1 IIAF C[C@@]1(C(=O)NCc2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61908643 MKVRTQJMPPVDPJ-FQEVSTJZSA-N 425.743 4.497 0 3 IIAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3F)cc21 2487572 KQNFPMWHFJLVAY-JOCHJYFZSA-N 442.531 4.243 0 1 IIAF CCCCC[C@@H](O)/C=C/[C@H]1[C@@H](SCCO)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 28002800 MVJLKROLFXCBIB-NSSQSYGRSA-N 426.619 4.073 0 1 IIAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@@]1(C2)[C@H](C)CC[C@H]2C(C)(C)OC(=O)C=C[C@@]21C 35457294 TYKXJXKTHLDLER-QAEDGHOLSA-N 440.536 4.068 0 1 IIAF Cn1c(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c(Br)c2ccccc21 40409543 XOXBLPOHPNDBOF-UHFFFAOYSA-N 430.321 4.038 0 1 IIAF COc1cc(OC)c([C@@H](CC(=O)N2CCC[C@@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 95582213 MZOZONZZJSCTMH-APWZRJJASA-N 441.524 4.222 0 1 IIAF C[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]([C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C)C[C@@H]3C(=O)N2C1 95911927 XZPRQKJVCMRJRU-PWNUSGMSSA-N 431.661 4.480 0 1 IIAF biogenic,in-vitro CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(=O)[C@@H]1O 139339794 IXSUXTFITVQDNV-IEIRFRATSA-N 442.593 4.007 0 1 IIAF COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(Nc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@@]314 169372966 UYZGPRUKRASPQG-UUSJWDGRSA-N 448.538 4.087 0 1 IIAF Cc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C=C(c4ccccc4)SC(N)=N3)c2)cn1 207829629 OLFXLHSPPFFGGF-QHCPKHFHSA-N 433.512 4.494 0 1 IIAF COC(=O)c1cccc2nc([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c12 587032088 QZVKSCCDALXNJS-GYBQTFJISA-N 428.539 4.476 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc2c1 587133370 PGQOKGQYGXGTFN-UHFFFAOYSA-N 444.315 4.270 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1cc4c(OC)c(OC)c(OC)cc4nc1Cl)[C@@H](C2)C3=O 587419620 HHVXVHXUKUSJJP-RBZFPXEDSA-N 441.867 4.411 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1c(-c4ccc5c(c4)OCO5)nc4sccn14)[C@@H](C2)C3=O 587454354 WHAVLMIGXGWUOP-FPTDNZKUSA-N 432.457 4.289 0 1 IIAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC(=O)N1CCCC1 587514295 NCGPVCHZKGKUIQ-QHCPKHFHSA-N 435.520 4.282 0 1 IIAF CCn1cc(Br)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587539561 FCWTVGHWQFNXPG-OXQOHEQNSA-N 429.270 4.248 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(Br)cc2N(C)C)N1 587678699 CSMGLEJYTMNPMQ-XYZCENFISA-N 443.158 4.435 0 1 IIAF CC(=O)C[C@]1(c2cccc(NC(C)=O)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587746172 YQCLNXWZURSGRO-LAJNKCICSA-N 433.321 4.304 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC(N)=O)c3ccccc23)N1 587758082 PHZSOVXUDSPFFP-XUSGNXJCSA-N 430.321 4.042 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(CSc2nncn2C)cc1 587873448 ZPFMKSVIDDJSQH-UHFFFAOYSA-N 437.500 4.197 0 1 IIAF COc1ccc2c(c1)C[C@@H](c1nc3c(I)cnc(Cl)c3[nH]1)CC2 587945470 FKXSERXYQJGUOV-JTQLQIEISA-N 439.684 4.497 0 1 IIAF CC(C)(C)OC(=O)NCCCC[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962672570 UGEBGNCJXNLWKL-YADARESESA-N 427.545 4.070 0 1 IIAF COc1ccc(Cl)c2c1CCN[C@]2(c1ccc(F)cc1F)C1CCN(C(C)=O)CC1 963258655 PTTVSJDCAVTAPF-QHCPKHFHSA-N 434.914 4.275 0 1 IIAF Cc1cc(C)cc([C@@]2([C@H]3CC[C@H](C(=O)O)CC3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963486946 AHJQTWNFMFKWIU-VHQVNRRWSA-N 437.536 4.051 0 1 IIAF COc1cc(C(N)=O)ccc1-c1cc(Cl)cc([C@H](CC(=O)O)c2ncc(C)s2)c1 1772611598 IERYJCSCCZRZGU-KRWDZBQOSA-N 430.913 4.486 0 1 IIAF C[C@H](C(=O)NCCOc1ccc2oc(=O)ccc2c1)c1cccc(C(=O)c2ccccc2)c1 1772648574 DVWBHLMOMYEMGE-SFHVURJKSA-N 441.483 4.323 0 1 IIAF CC(C)N1CCC(N=c2nc(C3CCCCC3)[nH]c3cc(CCCN)c(F)cc23)CC1 1857545126 AEHMIDCCBATRIE-UHFFFAOYSA-N 427.612 4.415 0 1 IIAF CC[C@H](C)n1nc(C)c2c1NC(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@@H]2c1ccc(F)cc1 1857550926 PITWDDYFZTVKRG-ARBPTSGCSA-N 434.515 4.493 0 1 IIAF COc1ccc(NC(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2[C@H](C)O)cc1 61924205 LCEMCTVRJIRKJK-DFQATESRSA-N 448.567 4.009 0 3 IIAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 768570 BPDFCFXCLFQRAJ-UCLAIMLFSA-N 425.287 4.111 0 1 IIAF COc1cc([C@H]2c3c(O)cc(O)cc3[C@@H]3[C@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O 15262188 DWJZQZKBYPWGQS-CSEYDVTNSA-N 436.460 4.143 0 1 IIAF biogenic O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)ccc31)CCCC2 28343981 MTCGMIAUIWBKOZ-UHFFFAOYSA-N 434.464 4.074 0 1 IIAF COc1cc(Nc2nc(-c3cccnc3Nc3cc(OC)cc(OC)c3)n[nH]2)cc(OC)c1 28529891 RJDYHIWUXLTROP-UHFFFAOYSA-N 448.483 4.388 0 1 IIAF CNCCN(C)[C@H](c1ccc(Cl)cc1)c1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1 34480487 QUBBLAXNKNPCKF-QHCPKHFHSA-N 447.970 4.223 0 1 IIAF CCCN(CCC)CCOc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1 45497264 YAMWAJWMQQOKKW-UHFFFAOYSA-N 439.508 4.438 0 1 IIAF C[C@H](CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 64624768 KOHAQNVGTABZFS-BRDFLADDSA-N 436.677 4.383 0 1 IIAF in-vitro CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCC(C)(C)N(C)C 82082555 VVRFVTJBEAJKLF-QGZVFWFLSA-N 437.993 4.101 0 1 IIAF COc1cccc(OC)c1CNc1ncc(C(=O)NCC2CC2)c(-c2ccccc2F)n1 82151658 NTBIFNHFJFUGHF-UHFFFAOYSA-N 436.487 4.052 0 1 IIAF C=C1C[C@H]2O[C@H]3[C@@H]4[C@H](CC[C@](C)(OC(=O)CCC)[C@H]24)[C@H](C)C(=O)O[C@]3(C)CC[C@@H]1OO 85676401 MRBZRDGTPZIYOC-HQBIXTKLSA-N 436.545 4.048 0 1 IIAF biogenic CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1F)S2 95555810 MIKXUARWWNWLNR-SDLDRHLBSA-N 443.519 4.264 0 1 IIAF CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3Cl)CC2)CC1 101505847 JLOYRWNVJPTEPM-MAEOIBBWSA-N 427.420 4.336 0 1 IIAF c1cc2c3cnc(Nc4ccc(NC[C@@H]5CCNC5)cn4)nc3n(C3CCCC3)c2cn1 169706641 AADALVDVXCAFCH-MRXNPFEDSA-N 428.544 4.255 0 1 IIAF O=C(N[C@H]1CCCN(Cc2ccccc2F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205012087 NWDKBBCVWYJPGV-FQEVSTJZSA-N 429.499 4.158 0 1 IIAF COc1ccc(COC(=O)C2=C(Cc3cccs3)NC(=O)N[C@H]2c2ccccc2)cc1 205385838 UWEYUFPUWZXACY-QFIPXVFZSA-N 434.517 4.351 0 1 IIAF F[C@H]1CCN(CCO[C@H]2C[C@H]3C[C@H]2CN3c2ncnc3scc(-c4ccccc4)c23)C1 223006857 LVMINFRDIPFWOO-HUUJSLGLSA-N 438.572 4.386 0 1 IIAF COc1cc(Cl)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12 225077006 CGRLWCROSGLCNV-UHFFFAOYSA-N 432.914 4.216 0 1 IIAF Cc1cccc(-c2nc(N[C@@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)ncc2C(=O)N2CCOCC2)c1 299873636 ACLIZTBCPIWPIK-CMCXCUNFSA-N 434.584 4.407 0 1 IIAF O=S(=O)(Cc1nc2c(Cl)c(Cl)cnc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586950128 AGFZQNONZGKOBY-UHFFFAOYSA-N 440.356 4.197 0 1 IIAF Oc1nc(NCc2ccccc2)c2nc(-c3ccnc(Cl)c3Br)nc-2[nH]1 586979611 RQCKOCATZCDQSB-UHFFFAOYSA-N 431.681 4.100 0 1 IIAF COC(=O)c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1OC 587184774 VXFKPKKYCSPZAV-TWGQIWQCSA-N 434.233 4.133 0 1 IIAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587234079 WIVHFYDEWHMOLI-NWDGAFQWSA-N 433.452 4.017 0 1 IIAF COc1cc2c3c(c1)O[C@@H]([C@H]1C[C@@H]4CC[C@H](C1)N4C(=O)OCc1ccccc1)[C@@H](C2)C3=O 587443806 MCVQNFFUDDIIAT-LSZOTFKBSA-N 433.504 4.391 0 1 IIAF CCCc1c(O)ccc2c1O[C@](C1CCOCC1)([C@H](C)NC(=O)OC(C)(C)C)CC2=O 587467580 BBXDHKUILILQPB-OWJWWREXSA-N 433.545 4.389 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2ccc(F)c(Cl)c2)nn1 587556481 JSWYKMNSQNWBAO-DENIHFKCSA-N 437.814 4.468 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](F)[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587571320 QGUUBJDSIXNGGD-BSRJHKFKSA-N 429.444 4.072 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)ccc2OCC(=O)O)N1 587698993 QZHJOTZTXAWNBA-LZVRBXCZSA-N 428.685 4.329 0 1 IIAF COc1cc2c(cc1OC)[C@]1(N[C@@H](C)Cc3ccc(F)c(Br)c31)[C@H](N=O)C2 587739163 GDBOPJVGGNCBHT-PPJBHMPFSA-N 435.293 4.074 0 1 IIAF CCOC(=O)Cn1c(C)cc2c1CCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587757512 OGBDOSUYGOAOOS-MCMMXHMISA-N 449.364 4.375 0 1 IIAF Cc1nc2scc(C3CC3)n2c1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962630545 FDNFSXZWLTXIPS-RDPSFJRHSA-N 432.549 4.318 0 1 IIAF Clc1ccc(C2(NC[C@H]3CC[C@H](c4nnn5cnc6[nH]ccc6c45)CC3)COC2)cc1 1772633625 IHGOHOVTNBKDJF-WKILWMFISA-N 436.947 4.048 0 1 IIAF CCC[C@@H]1c2cc[nH]c2C=C[C@H]1C(=O)[C@@H](CCO)C(=O)CCc1ccc(O)c(OC)c1 2356604048 OPTGXENXWWEHSN-RLLQIKCJSA-N 425.525 4.025 0 1 IIAF CCC=CC=CC(=O)NC=CC[C@@H]1C[C@H](O)[C@H](C)CC=CCc2cccc(O)c2C(=O)O1 2356731661 VFCUJHFLFHQCRD-LSWJPFSZSA-N 439.552 4.350 0 1 IIAF CCOc1ccc(N2C(=O)N[C@@]3(c4ccccc4)N(C)C(=O)N(C)[C@@]23c2ccccc2)cc1 1650545 PIYQBHXTZCMPOY-UIOOFZCWSA-N 442.519 4.318 0 1 IIAF Cc1cccc2sc(NC(=O)[C@H](NS(=O)(=O)c3cccs3)c3ccccc3)nc12 9597733 FJEWVQMNDKUZFP-GOSISDBHSA-N 443.575 4.325 0 1 IIAF CCOc1ccc([C@H](Nc2ccc(C(=N)N)cc2)C(=O)NCc2ccccc2)cc1OCC 14953375 UNPGSBXHFNJKSN-DEOSSOPVSA-N 446.551 4.238 0 1 IIAF CCc1nc2nc(CSc3nc4ccc(NC(=O)C(C)(C)C)cc4s3)cc(O)n2n1 15785782 ZOXODCFVKBSOCM-UHFFFAOYSA-N 442.570 4.279 0 1 IIAF COc1ccc(C(=O)c2cc(OC)c(OC)cc2Br)cc1Br 53294228 HDMLMMQHMZMMLY-UHFFFAOYSA-N 430.092 4.468 0 1 IIAF CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4ccnc4)cc3)sc12 53312315 HBQYNPRCIYIAKY-UHFFFAOYSA-N 435.509 4.116 0 1 IIAF CC(C)CN1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1 58569498 PQIBJTXBLUQNSP-UHFFFAOYSA-N 446.599 4.061 0 1 IIAF c1ccc(Cn2cc(-c3ccc4[nH]nc(-c5cn(Cc6ccccc6)nn5)c4c3)nn2)cc1 63539991 VUWOSKCPLJROAK-UHFFFAOYSA-N 432.491 4.177 0 1 IIAF Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1 73222258 VRJLEUASZGZMMZ-SFHVURJKSA-N 439.512 4.355 0 1 IIAF COC(=O)c1ccc(-c2nc3c(NCc4cccs4)ncnc3n2C[C@@H]2CCCO2)cc1 82190159 LIPIEHTXDRVOAG-KRWDZBQOSA-N 449.536 4.133 0 1 IIAF C[C@H](NC(=O)c1ccno1)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709566 ZZZOGESCIAOIOY-JTSKRJEESA-N 448.523 4.007 0 1 IIAF CCOc1ccc(C)nc1C(=O)N1[C@H]2CC[C@H]1[C@H](COc1ccc(Br)cn1)C2 226047832 AVLWQXTVVHIWGD-XIRDDKMYSA-N 446.345 4.018 0 1 IIAF O=C(c1ccc(-n2cncn2)cc1Cl)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657568 XTALAEPMTWQBPL-UHFFFAOYSA-N 445.841 4.125 0 1 IIAF CCOc1ccc(-c2nn(C(=S)N[C@@H](C)C3CC3)c(=O)c3ccccc23)cc1OCC 587669853 GKJPZNUYCCXGFN-HNNXBMFYSA-N 437.565 4.382 0 1 IIAF CCOC(=O)C(=O)C[C@]1(c2ccccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587800815 ZNUXGGGTBHTNQE-JLCFBVMHSA-N 448.332 4.197 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)n1nc(C(F)(F)F)cc1C 587868564 OGVZIYZOSPWTQX-SNVBAGLBSA-N 447.339 4.398 0 1 IIAF CN1C(=O)C[C@@H]2CN[C@H](c3ccccc3OCc3ccc4c(c3)OCO4)c3cccc1c32 963020267 DYTSFEQLVYHURM-WGDIFIGCSA-N 428.488 4.137 0 1 IIAF C[C@@H](NC(=O)c1ccc(-c2cc([C@H]3CCN(C)C(=O)C3)cnc2N)cc1F)c1ccccc1 1772589627 CTAWRJUYONFHGO-AEFFLSMTSA-N 446.526 4.297 0 1 IIAF CCCCc1ccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3CS(=O)(=O)c2c(C)n[nH]c2C)cc1 1911581481 BTIKTKQHKFJLMY-VTYHHJSWSA-N 431.602 4.175 0 1 IIAF CN(Cc1ccccc1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356562313 QSXMLSSSNIGXBN-QZNHQXDQSA-N 445.529 4.278 0 1 IIAF CCCCNC(=O)[C@@H](C(C)=O)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl 205861207 KSIFPJPRATULPB-JOCHJYFZSA-N 449.378 4.439 0 3 IIAF COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCC(=O)c3ccccc3F)nc2c1 2523467 FIIUGYLBMSSYDD-UHFFFAOYSA-N 448.475 4.286 0 1 IIAF COc1ccc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1 3982154 LGWFQYZLMHYDSC-CRBJPABCSA-N 442.552 4.328 0 1 IIAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4054074 WTFHJHLXYHUJPY-XJUOHMSHSA-N 438.886 4.421 0 1 IIAF Cc1ccc(Sc2cncc3sc(C(=O)NCCCN4CCOCC4)cc23)cc1 13862333 BAMQIZHSONHTIY-UHFFFAOYSA-N 427.595 4.208 0 1 IIAF CC(C)(C)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 27628860 GDQGTMDWRHVJEK-UHFFFAOYSA-N 432.056 4.334 0 1 IIAF CC(C)Oc1ccc2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)nn2n1 28370979 LONRODHMYASWJQ-UHFFFAOYSA-N 425.485 4.393 0 1 IIAF CC(C)N1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(F)c2)CC1 29043653 VMQGBVQYFCUCDZ-UHFFFAOYSA-N 447.558 4.248 0 1 IIAF O=C(O)CCO[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 49035269 KKQUXQZHBHNUCL-PIGZYNQJSA-N 439.320 4.423 0 1 IIAF Cc1cc(C)nc(N2C(=O)CS[C@@H]2c2c(Br)cncc2Br)c1 73161662 OQPPGIBUUBDKGK-OAHLLOKOSA-N 443.164 4.397 0 1 IIAF O=C(OCCCCn1c(-c2ccccc2)nc2c(NCC3CC3)ncnc21)C(F)(F)F 82180200 APWKJDYIRUIYNZ-UHFFFAOYSA-N 433.434 4.201 0 1 IIAF CCCn1c(=O)c(NCc2ccc(OCC)cc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82224180 NQFBUNRCEGZXCO-FQEVSTJZSA-N 440.588 4.195 0 1 IIAF Cc1cnc(NC2CCC(C)CC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 87613009 BMEOBCMYFMXFIE-HTRPQEOZSA-N 433.556 4.234 0 1 IIAF Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cnc34)n(-c3cc(F)cc(F)c3)c(=O)c12 88346120 SIQHNLCHDCIFNO-ZDUSSCGKSA-N 432.434 4.417 0 1 IIAF COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2ccccc2Cl)cc1 95893836 MDESSDSBIDGWHF-DSITVLBTSA-N 448.950 4.338 0 1 IIAF CC1(C)c2[nH]nc(Nc3ncnc4ccsc34)c2CN1C(=O)N[C@H]1C[C@H]1c1ccccc1 115991873 OAZGQVQGZOYMDV-YOEHRIQHSA-N 445.552 4.474 0 1 IIAF Cc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3nc(Nc4cnccn4)[nH]c3c2)c1 116257254 BCXUGDCIJSHCOD-AREMUKBSSA-N 448.486 4.259 0 1 IIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3cccc(OCCN4CCCC4)c3)oc2c1 169169432 XEUDMZWUNJKJFY-KRWDZBQOSA-N 432.524 4.220 0 1 IIAF CCN1CCC[C@@H](COC(=O)c2ccccc2-n2c(O)cc(Cc3ccccc3)c2O)C1 169729210 BDTLIZGHMAPLQQ-HXUWFJFHSA-N 434.536 4.368 0 1 IIAF O=C(N[C@@H]1CN(Cc2ccccc2)CC(F)(F)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205010718 GFUGUYICEQXOQK-FQEVSTJZSA-N 447.489 4.265 0 1 IIAF COc1ccc(CS[C@@H]2CC(=O)O[C@@H](C)CCCC=C[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1 254058112 ZRNAFRGYJDHEFT-UEBOSNLZSA-N 434.598 4.107 0 1 IIAF Cc1ccccc1S(=O)(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 299833028 UZEWOSPCORJBPV-UHFFFAOYSA-N 427.366 4.132 0 1 IIAF O=C(O)CN=c1[nH]c2ccccc2n1[C@H]1C[C@@H]2CCC[C@H](C1)N2[C@@H]1C[C@H]2CCC[C@H](C2)C1 473215504 UEALUOOXUPTOON-RMCTWAPLSA-N 436.600 4.482 0 1 IIAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4c(cc3[nH]2)OCO4)C[C@@H](C)O1 586968411 OAYPXLUVIDIUQP-OKILXGFUSA-N 449.536 4.141 0 1 IIAF Cc1ccc2c3c(cc(C[C@](O)(c4nccn4C)C(F)(F)F)nc13)-c1ccccc1C2=O 586991946 BMFYMGNANLLVOD-QHCPKHFHSA-N 437.421 4.481 0 1 IIAF CCOCCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587340938 UVJDNFFZISBZRQ-ZEQKJWHPSA-N 447.462 4.169 0 1 IIAF O=C(O)CC[C@@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550469 BDMZJILRCKMOKE-UGKGYDQZSA-N 425.824 4.163 0 1 IIAF COC(=O)[C@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587754446 DMJILRNDPUQDBH-QKVFXAPYSA-N 431.305 4.031 0 1 IIAF COC(=O)[C@H](C)[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587804671 BORZBWCKLSRNID-BYVOGVQKSA-N 436.321 4.184 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)OC(C)(C)C)(C2=COCCC2)N1 587836690 XHAWKIWHFCZTJR-YUNKPMOVSA-N 426.326 4.354 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Cl)cc2S(C)(=O)=O)N1 587849414 LDCVZMORHCKYEJ-XYZCENFISA-N 432.742 4.269 0 1 IIAF COc1cc2nc(NCCc3cccnc3)nc(Nc3cnc(OC)c(C)c3)c2cc1OC 653876635 JUGBQYMTLHKQPJ-UHFFFAOYSA-N 446.511 4.152 0 1 IIAF CC(C)(C)OC(=O)C[C@]1(C2CC2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963170298 JFYDSOGJEVAEJC-HNAYVOBHSA-N 433.854 4.295 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](c5nc(-c6ccccc6)no5)[C@@H]3O4)ccnc2N1 1772571247 IBODLCSYFMEGAG-FDFHNCONSA-N 438.443 4.451 0 1 IIAF COc1cc(-c2nnc3ccc(-c4ccc(Br)cc4)nn23)cc(OC)c1OC 1772643532 CTJGBVCRZFBACB-UHFFFAOYSA-N 441.285 4.247 0 1 IIAF O=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4cccc(F)c4)c23)C1 1857574151 CVXFYVPRUYHZGP-UHFFFAOYSA-N 446.554 4.383 0 1 IIAF COc1ccc(NC(=O)c2cccc(-c3cc(=O)c4c(O)c(OC)c(OC)cc4o3)c2)cc1 1857578104 VLZPDFBRVYPFOR-UHFFFAOYSA-N 447.443 4.444 0 1 IIAF CCCNC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1OC 1857610203 ALYLTNBFOGSROK-ZHACJKMWSA-N 425.916 4.299 0 1 IIAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CN4CCN(C)CC4)C=C3C)o2)cc1 2356305556 NVABKVZZZJSILJ-ZDXQCDESSA-N 438.616 4.390 0 1 IIAF C[C@@H]1CC[C@]2(C)N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=O)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@@]2(C)O 2356367078 WAFHFVWZCJNBKL-WUVNGXHJSA-N 443.672 4.276 0 1 IIAF CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)c1ccccc1)Cc1ccccc1 2356497244 HJCNEFUICJXBJG-FTJBHMTQSA-N 443.543 4.409 0 1 IIAF CC(C)=CCCC(C)=CCC[C@]1(C)O[C@@]2(C[C@@H]1O)OC(=O)c1ccc(O)cc1OC2=O 2356674313 CXEHICLYVOSEOG-NKKJXINNSA-N 430.497 4.177 0 1 IIAF CCC=CC=CC(=O)NC=CC[C@@H]1C[C@H](O)[C@@H](C)CC=CCc2cccc(O)c2C(=O)O1 2356731663 VFCUJHFLFHQCRD-WPYKKVEZSA-N 439.552 4.350 0 1 IIAF CC[C@H](C)C=C(C)c1cc2c(C=O)c(O)c3c(c2o1)C=C(OC)[C@@](O)(CC(C)=O)C3=O 2356853074 QVZJKUGRRBTCQO-MCFWBGNESA-N 426.465 4.294 0 1 IIAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc3c(C)cc(=O)oc3c2)c2ccccc21 206032284 YEVCSGZPFRIPRY-DEOSSOPVSA-N 442.471 4.216 0 3 IIAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nccc(C)c1C(=O)O 13832833 ISQDDSYNICWABK-UHFFFAOYSA-N 428.496 4.352 0 1 IIAF CC(C)(C)OC(=O)NCCCn1cc(C2=C(c3ccccc3)C(=O)NC2=O)c2ccccc21 29124938 ODTAFLKJYPYWTA-UHFFFAOYSA-N 445.519 4.123 0 1 IIAF CCC(C)(C)NC(=O)c1coc([C@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 36190095 SKCVVIVPLRIUJX-LLMJNHHCSA-N 440.540 4.114 0 1 IIAF Clc1ccc(N2CCN(Cc3cn4nc(N5CCCCC5)ccc4n3)CC2)cc1Cl 36216611 ACHQQXOLWIKHRK-UHFFFAOYSA-N 445.398 4.349 0 1 IIAF O=S(=O)(c1ccc(OC(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1 45256106 PAYDYCBYWDPAKX-LJQANCHMSA-N 435.427 4.477 0 1 IIAF Cc1ccc(C(=O)NC2(C)CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O 49070331 BVVDNNRTLLGBLG-UHFFFAOYSA-N 448.473 4.260 0 1 IIAF Cc1ccc(N2CCCC2)c(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1 49109554 LHCFSNPXYUWJLQ-SANMLTNESA-N 444.579 4.108 0 1 IIAF C/C=C/c1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccc(OC)cc4)C[C@@H]23)cc1 95874634 RZMBMSVRIOKJNG-AWYWERKOSA-N 435.568 4.185 0 1 IIAF CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(C)C)nc2)c1F 141906477 FKMIDKFGUSTAIP-UHFFFAOYSA-N 428.917 4.098 0 1 IIAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(F)c2)n1 169707148 XXZOYDXXFBKFFZ-PXAZEXFGSA-N 446.404 4.018 0 1 IIAF CCC(C)(C)[C@H](O)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707344 AWNPDHKLONTKDQ-YADARESESA-N 446.551 4.084 0 1 IIAF c1cc(CN2CCN(c3nc(-c4ccncc4)nc4sc5c(c34)CCCC5)CC2)ccn1 223690999 CKJWENIGAAKBRV-UHFFFAOYSA-N 442.592 4.349 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N[C@H](C)CN(C)C 299883552 RNGHQODBKOAGHU-VQUVXCFPSA-N 447.938 4.036 0 1 IIAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(Cl)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587421987 BIWVYUVPGPTTFB-XUSGNXJCSA-N 440.801 4.362 0 1 IIAF CCN(CC)CCNC(=O)c1c(C)[nH]c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587528404 ZGZGNHMPQCSZQT-QFIPXVFZSA-N 437.584 4.288 0 1 IIAF O=C(O)CC[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568440 LWHKTQPPORLCFH-NZQKXSOJSA-N 426.371 4.392 0 1 IIAF O=C(O)c1cc([C@@]2(c3ccc(F)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587570391 KMQVXBXHQUHTCO-PXDATVDWSA-N 445.402 4.463 0 1 IIAF CC(C)(C)OC(=O)N1C(=O)C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1(C)C 587584566 YLIQHXBYUNDDKP-UUOWRZLLSA-N 439.464 4.039 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(/C=C/C(=O)O)=COc1ccc(F)cc12 587729817 HTXCQWROQWGZBS-XCMMVBTOSA-N 448.263 4.422 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cncc(I)c2)N1 587731133 HKAJULVFDDXZMU-GLEZIHRCSA-N 447.089 4.211 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](/C(I)=C/N(C)C)N1 587737200 DBPUBXMWTGGAOV-IJZDKPJESA-N 439.110 4.002 0 1 IIAF Cc1ccc([C@@]2(CCn3cncn3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587758295 IKVBZMPWEKNRTB-QVKFZJNVSA-N 429.337 4.356 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)NCCCc2ccccc2)N1 587758819 YTUZZPPZYDARLZ-IVZQSRNASA-N 433.365 4.477 0 1 IIAF COC(=O)c1cc(C=O)n2c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cccc12 587767338 IRNZSNUIQZPXOJ-YBTHPKLGSA-N 445.288 4.064 0 1 IIAF Cc1ccc([C@]2(CC(=O)CCCO)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587828409 SJRXIMYDDOXUHQ-QRQCRPRQSA-N 434.349 4.406 0 1 IIAF COc1ccc(-c2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c(O)c2)cc1OC 587925932 FMNNWECOQGUJGZ-UHFFFAOYSA-N 444.535 4.372 0 1 IIAF O=C(Cc1cccnc1)NCCCCCc1cn(-c2ccccc2-c2ccccc2)nn1 653702451 SZMXEEZKJRAXOC-UHFFFAOYSA-N 425.536 4.401 0 1 IIAF COc1cc(OC)cc([C@@]2(CCC(=O)O)NC3(CC3)Cc3ccc(Br)cc32)c1 961613795 HUSPXFMFVADVKM-JOCHJYFZSA-N 446.341 4.253 0 1 IIAF Cc1ccc([C@]2(c3cccc(F)c3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cn1 962676946 YICZEQDRSMVEAT-KAYWLYCHSA-N 441.506 4.468 0 1 IIAF Cc1ccccc1[C@]1(c2ccc(Cl)nc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963227097 MGNUQRPGGUNATM-DHLKQENFSA-N 429.907 4.482 0 1 IIAF COc1cc([C@]2([C@H](C)O)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)ccc1O 963818176 RXKVADGNWNTYPC-SOKVYYICSA-N 444.531 4.231 0 1 IIAF COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(=NCC4CC4)[nH]3)c(Cl)cn2)CC1 1857767339 LUCGBZOVVVIFSB-WKILWMFISA-N 436.025 4.061 0 1 IIAF COc1ccccc1CN[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]21CCC(=O)NC1CC1 2356816187 CYRMTESEMRZAPW-MRGHISEYSA-N 428.617 4.180 0 1 IIAF CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O 2356858228 SXNROIKPQUADKR-RELVKNFDSA-N 432.601 4.344 0 1 IIAF O=C(NCCCN1CCCC1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4049260 XGWYFUIBALVZKR-RBBKRZOGSA-N 429.923 4.173 0 1 IIAF CCCCCCN1CC(=O)N2[C@@H](c3ccccc3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15956061 RFJOVIMCFDDULZ-GJZUVCINSA-N 445.563 4.442 0 1 IIAF biogenic COc1ccc([C@@H](OC(=O)COc2ccc(Cl)cc2Cl)[P@@](=O)(O)OC)cc1 34539767 KDXUWAXNXAMGLX-KRWDZBQOSA-N 435.196 4.455 0 1 IIAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(CO)cc2)c2ccccc12 49112468 DRVZFOGEZROJQL-LJQANCHMSA-N 438.531 4.140 0 1 IIAF CC1=Nc2ccc(Cl)cc2[C@@H](c2ccccc2)N1CCN1CCN(C(=O)C2CC2)CC1 72123126 LBUDDWJCDOEEEH-XMMPIXPASA-N 436.987 4.349 0 1 IIAF CNc1nc2cnc(Nc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(OC)c(OC)c1 82082964 JZYXECLHGCPTGV-UHFFFAOYSA-N 449.511 4.299 0 1 IIAF Cn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccncc5)c4)ccc31)[C@@H]1CC[C@@H](C2)N1 100632979 ZSXPAIDBZNOFOK-AVRDEDQJSA-N 429.545 4.422 0 1 IIAF CCN1C[C@@H](C(=O)N2C[C@H](C)[C@@](O)(c3ccccc3)[C@H](C)C2)[C@H](c2ccc(F)cc2F)C1 101338062 KXOKNVUYJNZJRE-DBUBKRFXSA-N 442.550 4.002 0 1 IIAF CCn1c([C@@H](C)NS(=O)(=O)c2cnn(C(C)C)c2C)nc2ccc(C(F)(F)F)cc21 144096060 SVWZKEHXUIQRMW-GFCCVEGCSA-N 443.495 4.200 0 1 IIAF COCC1CCN(c2nc(NCCN(C)C)nc3scc(-c4ccccc4)c23)CC1 146428467 ZFPRYNQJJCQUDM-UHFFFAOYSA-N 425.602 4.195 0 1 IIAF Cc1nc(-c2c(F)cc(Cl)cc2-c2cc(F)c3c(c2)CC[C@@H]3NC(=O)C2(N)CC2)no1 169697152 OZETVGJPQDGYFE-KRWDZBQOSA-N 444.869 4.238 0 1 IIAF NC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 169706618 RZHDOGFDNMHBOL-UHFFFAOYSA-N 428.544 4.161 0 1 IIAF CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 255207086 DOMPIYLJQFTRGI-YXJCIXADSA-N 436.677 4.381 0 1 IIAF O=C(CCCc1nc2ccc(I)cc2[nH]1)c1ccc(Cl)cn1 587081611 ROSSLFPYBAVJJR-UHFFFAOYSA-N 425.657 4.422 0 1 IIAF CCCc1c(O)ccc2c1O[C@](CS(C)(=O)=O)(c1ccc(C(F)(F)F)cc1)CC2=O 587464538 SFYWYZUZHHYWFI-HXUWFJFHSA-N 442.455 4.269 0 1 IIAF CC(=O)Nc1ccc([C@]2(/C=C/N(C)C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587567813 AELBGRVBNSOTOE-IQPPAOELSA-N 444.487 4.283 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(Br)cc(C(=O)O)n2C)N1 587677866 JDPBCGGXKBQNRC-UOWDBTKRSA-N 446.114 4.011 0 1 IIAF CCn1c(C2Cc3ccccc3C2)nnc1[C@H](O)CC(=O)Nc1cccc2ccccc12 653723275 PAQMKTSQYBYEJZ-HSZRJFAPSA-N 426.520 4.396 0 1 IIAF Cn1c(Cl)nc(Cl)c1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963168199 GNJCHBYFTQKFRW-OIBJUYFYSA-N 428.625 4.087 0 1 IIAF FC(F)C(F)(F)Oc1ccc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772585410 DFABTOYUTYQFLB-UHFFFAOYSA-N 448.424 4.222 0 1 IIAF Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCC[C@H](C)C3)n2)c1 1857534504 OUZUTBZNSQTLSI-HNNXBMFYSA-N 438.553 4.488 0 1 IIAF CC1(C(=O)NC[C@@H](Cc2ccccc2)N2CCC(O)(C(F)(F)F)CC2)CCCCC1 1857763116 PQPWYVUBQBVNIU-LJQANCHMSA-N 426.523 4.074 0 1 IIAF O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1OC(=O)C(Cl)(Cl)Cl 2006837 RXHIJLYQGHHNSU-OAHLLOKOSA-N 432.090 4.369 0 1 IIAF Cn1c(O)c(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2ccco2)c(=O)c2ccccc21 3846479 WNLUBCGYKKEPNN-KRWDZBQOSA-N 433.420 4.172 0 1 IIAF biogenic O=C(CCc1ccccc1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 12360862 XLEJEDIZKJRBMJ-AREMUKBSSA-N 438.483 4.321 0 1 IIAF O=S(=O)(c1ccccc1)N1CC=C(c2ccc3[nH]cc(CCN4CCCC4)c3c2)CC1 13589453 RVMLSNPRZLDBQM-UHFFFAOYSA-N 435.593 4.284 0 1 IIAF C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1)c1ccccc1 13794109 YFFOJTGAWSVILK-UNMCSNQZSA-N 428.584 4.023 0 1 IIAF CCCCN(CCCC)c1c(C(=O)O)cc(S(=O)(=O)Nc2ccccc2)cc1C(=O)O 28862774 PYDHZJJMCKHFQT-UHFFFAOYSA-N 448.541 4.290 0 1 IIAF O=C1Oc2ccc3ccccc3c2C[C@@H]1C(=O)c1ccc(I)cc1 40423433 AUZDYVKJFAULMZ-QGZVFWFLSA-N 428.225 4.405 0 1 IIAF O=C(c1ccc(Cl)cc1)C1CCN(CCCOc2ccc3c(c2)CCNCC3)CC1 45188015 UBXUXJSZEXKVNI-UHFFFAOYSA-N 426.988 4.392 0 1 IIAF Cc1c(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)[nH]c2ccccc12 45302225 VCDKTAFVTUHFFH-QFIPXVFZSA-N 441.487 4.154 0 1 IIAF CN(C)CCN(C)c1cc(-c2cn[nH]c2)cc2sc([C@@H]3COc4ccccc4C3)nc12 49032934 ZXWHNSCCOSNSOJ-SFHVURJKSA-N 433.581 4.403 0 1 IIAF CCN(C[C@H]1CCCN1C)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 169339387 GGHAOUWDOPMHRX-CYBMUJFWSA-N 442.400 4.125 0 1 IIAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H]2Cc3[nH]ncc3[C@@H]1C[C@@H](c1ccccc1)C2 169346231 DDQNBVZKZXCOQE-DOXZYTNZSA-N 448.470 4.058 0 1 IIAF Cc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cccnc4)c3)ccnc21 169703537 XUEZXCSSLKFUEE-UHFFFAOYSA-N 437.507 4.199 0 1 IIAF CN(CC1CCOCC1)c1cccc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)n1 169703710 CMWWRZPMJAGHCV-HDICACEKSA-N 429.996 4.342 0 1 IIAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(Cn3c(O)c[nH]c3=S)c2)CC1 169713658 JRESHQJZKQOYJB-UHFFFAOYSA-N 438.597 4.409 0 1 IIAF CNC(=O)COc1cccc([C@H](C)Nc2cc(-c3cccc(OC)c3Cl)nc(C)n2)c1 205825378 SMYIIAJPJAWIOJ-AWEZNQCLSA-N 440.931 4.412 0 1 IIAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC[C@]3(C)CCOC3)c2n1 207628447 SPPGGNPUFQYLST-DEOSSOPVSA-N 445.527 4.016 0 1 IIAF CO[C@@]12C=C[C@@]34C[C@@]1(C)C(c1ccccc1)=N[C@H]2[C@]31CCN(C)[C@H]4Cc2ccc(O)cc21 261089871 DIWFHEYPDQRWTR-LOBYWDITSA-N 426.560 4.113 0 1 IIAF in-vivo Cc1cc(Br)cc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c12 586955453 IVZGGZDZAACINC-UHFFFAOYSA-N 440.750 4.349 0 1 IIAF COc1cc(Br)c([C@@H](N)c2nc3cc(Cl)nc(Cl)c3[nH]2)cc1OC 586974024 AZDLKHYZCMQQKW-GFCCVEGCSA-N 432.105 4.093 0 1 IIAF Cc1c(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)nnn1Cc1ccc(Cl)cc1 587073434 IPKWGPZWDAUMGL-UHFFFAOYSA-N 446.692 4.292 0 1 IIAF O=C(O)c1cc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2cc1F 587157992 SKHARVAAEFSPBF-UHFFFAOYSA-N 449.211 4.137 0 1 IIAF COc1cc2c3c(c1)O[C@]1(C=NN(Cc4ccccc4C(=O)O)c4ccccc41)[C@@H](C2)C3=O 587437230 YJHREKKNCOBNBQ-FNZWTVRRSA-N 440.455 4.042 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(Cl)ccn3)c(=O)c3ccccc23)c(O)c1 587666140 UIPJZRZFHCJIMC-UHFFFAOYSA-N 448.910 4.352 0 1 IIAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587794647 NLDZGQZVOCIWSO-DGIBIBHMSA-N 441.304 4.009 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@@H]1[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963681 ZZODUIPMANDMHH-MSOLQXFVSA-N 426.479 4.407 0 1 IIAF CCOP(=O)(CC[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C)OCC 963132401 BECAGSPTNHRKNU-KGLIPLIRSA-N 448.478 4.087 0 1 IIAF Cc1nn(Cc2ccccc2Cl)c(SCC(=O)O)c1[C@H]1NCCc2ccc(O)cc21 963331745 ZXIJPCGBWOXGGY-NRFANRHFSA-N 443.956 4.011 0 1 IIAF COc1cc2ncnc(Oc3ccc(NC(=O)Cn4ccc(C(C)C)n4)cc3)c2cc1OC 1857754475 XNRZQZVQBXJASC-UHFFFAOYSA-N 447.495 4.398 0 1 IIAF Cc1cc(C)c2nc(O)c(CN(CCO)C(=O)Nc3ccccc3Br)cc2c1 1911577313 XBKWJIUFMIORKP-UHFFFAOYSA-N 444.329 4.346 0 1 IIAF CSc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN(C)Cc2ccccc2)c1 2356458912 VICWOGQELNUADA-XPNTWCBSSA-N 438.641 4.372 0 1 IIAF O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)cc1[C@H]1CC[C@@H](O)C1 61924258 NUQLDLYLGXSPDH-XJKSGUPXSA-N 444.778 4.209 0 3 IIAF CC(C)c1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4042059 UTUDWGMDJQRFEI-OUJSJNLKSA-N 449.595 4.388 0 1 IIAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N[C@@H](C)CN(C)C 4152340 FCXJLVLVCUXZGD-PRPYNDMISA-N 447.938 4.036 0 1 IIAF CCCCCCC1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCOCCO 4212672 JGBKJMVRIIWLEV-RPBOFIJWSA-N 438.568 4.493 0 1 IIAF O=C(Nc1ccc2ncccc2c1)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O 5983626 SSVPHTUBDZILCA-UHFFFAOYSA-N 442.909 4.039 0 1 IIAF Cn1cc2c(nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n3nc(-c4ccco4)nc23)n1 13472322 WRFYJOIKSSTMGJ-UHFFFAOYSA-N 443.254 4.222 0 1 IIAF CN(C)C(=O)[C@@H]1[C@@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@]1(C)Oc1ccc(Cl)cc12 13497242 PINDIICJUTUIRU-QKLQHJQFSA-N 436.364 4.242 0 1 IIAF COc1ccc([C@@]2(OC)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 13761553 LSQBMBUQIJTXOS-AREMUKBSSA-N 430.456 4.476 0 1 IIAF CCCN(C)CCN1C(=O)[C@H](O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21 27751014 QSAXWKNSMSMNNH-NHCUHLMSSA-N 434.989 4.231 0 1 IIAF Cn1cncc1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1 40951208 VDKGHNONPLKNFN-UHFFFAOYSA-N 428.826 4.040 0 1 IIAF COC1CCN(S(=O)(=O)c2ccc(-c3ccc(CCN4CCC[C@@H]4C)cc3)cc2)CC1 43018082 FTYXCZDQFVLWBA-FQEVSTJZSA-N 442.625 4.180 0 1 IIAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(C)cc3)[C@@H](CCc3ccccc3)C2)cc1 43068581 NJYGDAJNEQOZCU-VWLOTQADSA-N 442.559 4.490 0 1 IIAF C[C@@H]1CC[C@H]2C(=O)N(CC3CCCCC3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66139062 GLIXELMHUWCKJA-SEPFQZFQSA-N 449.433 4.374 0 1 IIAF O=C1[C@@H]2[C@H](C(=O)N1c1ccncc1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 72115062 WHMRGLUJRKKEMZ-NLPLKAIOSA-N 446.932 4.033 0 1 IIAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c[nH]nc1-c1ccc(Cl)cc1 73140682 VKCWKPYUWSACAC-UHFFFAOYSA-N 429.904 4.091 0 1 IIAF O=C([C@H]1CCCN1C(=O)Nc1ccccc1)N1CCC(c2noc3cc(F)ccc23)CC1 95595453 RTTNXYFKRJSOPI-HXUWFJFHSA-N 436.487 4.369 0 1 IIAF COC(=O)C1=C(O)C[C@H](c2ccccn2)N(Cc2cccc(OC)c2)[C@@H]1c1ccccn1 100073465 KWEKJXDEERIEJX-ZJSXRUAMSA-N 431.492 4.159 0 1 IIAF COc1ccnc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccc(Cl)c4)C[C@H]3C2)n1 116823171 XIMJBEIRWFTLGH-HDICACEKSA-N 434.927 4.014 0 1 IIAF CCn1c(=O)nc(Nc2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2)c1=O 200504211 XYDHNFAHHWQXIT-UHFFFAOYSA-N 432.455 4.148 0 1 IIAF COC[C@@H]1[C@@H]2[C@@H](c3c(c4ccccc4n(C)c3=O)OC2(C)C)[C@H]1c1ccc2c(c1)OCO2 200996337 IJWSKYUDLJGSAA-WWTKIRLPSA-N 433.504 4.198 0 1 IIAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3cccs3)c2)c1 205655414 SPVLNBKCMBRTPX-OAQYLSRUSA-N 444.560 4.388 0 1 IIAF CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCN(C)C)cc1 299840045 VDMQBZFCSFSFOR-UHFFFAOYSA-N 436.600 4.460 0 1 IIAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)cc1 586948958 WAIWRAAPRMYKKW-UHFFFAOYSA-N 429.727 4.191 0 1 IIAF CCOc1cc(/C=C/c2nc3cc(C(=O)OC)ncc3[nH]2)cc(Br)c1OC 586978148 MHKCFILKGQSHDA-AATRIKPKSA-N 432.274 4.085 0 1 IIAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(Br)c(F)c(F)c2[nH]1 587193462 ATUYPDQMJNJPHK-JTQLQIEISA-N 433.297 4.121 0 1 IIAF CCOC(=O)[C@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557323 MSUKSOKPABMUJA-AUSIDOKSSA-N 426.371 4.091 0 1 IIAF CC(C)(C)OC(=O)N1[C@H]([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)COC1(C)C 587585818 GPKAFSFJQDLIMW-UQASEVPWSA-N 441.480 4.094 0 1 IIAF CS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)c1 587607704 NLBUKDMIDXBFOG-GHTZIAJQSA-N 430.865 4.152 0 1 IIAF CCOc1ccc(-c2nn(C(=O)c3cc(C4CC4)[nH]n3)c(=O)c3ccccc23)cc1OCC 587669109 ITSNDXVXYUOKMU-UHFFFAOYSA-N 444.491 4.150 0 1 IIAF Cc1cc(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cncn1 587757223 GHRBSMVDKMZRFP-SZNDQCEHSA-N 429.337 4.468 0 1 IIAF CCOc1ccc2[nH]c(=O)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2c1 587776798 DNNGHMPVRCYBKZ-YBTHPKLGSA-N 431.305 4.452 0 1 IIAF CCc1ccc2c(c1)[C@@]1(C=C(C(=O)O)O2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587837617 JGEJDTSWLNBOJA-WIUDPPPLSA-N 432.289 4.289 0 1 IIAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1n[nH]c2ccccc12 621428627 NBWVVTGKSMQITJ-PCYKQNFTSA-N 445.544 4.282 0 1 IIAF CCNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1 653747705 VMENGMKWMNNSIK-UHFFFAOYSA-N 440.613 4.229 0 1 IIAF Cc1cccn2cc(COc3ccc([C@@H]4N[C@H](C(=O)O)Cc5cc(F)ccc54)cc3)nc12 962900409 QKYAONHFAQTVKT-GOTSBHOMSA-N 431.467 4.049 0 1 IIAF O=C(O)c1cc(F)c([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(F)c1 963182207 NHLIPAPWRXJIPX-XHDPSFHLSA-N 435.732 4.024 0 1 IIAF CC1(C)[C@@H](CNc2cc(F)ccc2OC(F)(F)F)[C@@H]1c1ccc(S(N)(=O)=O)cc1 1857547553 DLZNSHQOYKQFMB-YOEHRIQHSA-N 432.439 4.223 0 1 IIAF CCN(Cc1ccccc1)Cc1ccc(CNC(=O)c2csc3ncnc(O)c23)cc1 1857594276 RCECOMYNWFQZRT-UHFFFAOYSA-N 432.549 4.349 0 1 IIAF O=C(NCc1ccc2c(c1)OCO2)c1ccc(C[S@](=O)Cc2ccc(Cl)cc2)o1 15943605 LRVAEWDOXXWJAS-LJAQVGFWSA-N 431.897 4.041 0 3 IIAF CCOc1ccc(-c2onc(-c3ccc(OC)cc3)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1 773921 HZNLYVAYNAYKLE-LEWJYISDSA-N 436.508 4.449 0 1 IIAF CSc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13682719 YWRXJHZTJSGIRS-UHFFFAOYSA-N 426.505 4.014 0 1 IIAF COc1ccc(CN2C=C3[C@H]4Cc5ccc(OC)cc5[C@@]3(CCN4CC3CC3)CC2=O)cc1 150161297 XAPACVFOMYVSSI-IXCJQBJRSA-N 444.575 4.298 0 1 IIAF C[C@H](C/C=C/CC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 169621723 QOSXDERODNPQLN-WAYHEFBISA-N 434.617 4.005 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1cccc(C(F)(F)F)c1 205731998 HBUNZGRXAYAWTR-UHFFFAOYSA-N 441.456 4.493 0 1 IIAF COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc(OC)c1Oc1ccccc1 261186677 XPUCZSONECBSMI-NDQYQSCMSA-N 446.507 4.416 0 1 IIAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(Br)cc2[nH]1 587183699 HBNSNQOYWMVUOS-GFCCVEGCSA-N 442.098 4.173 0 1 IIAF COc1ccc([C@@]2(c3ccccc3OC)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(OC)c1 587441577 HPMPYCOGACFCLN-FQRUVTKNSA-N 432.472 4.412 0 1 IIAF C[C@H](C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)n1ccc(C(F)(F)F)n1 587658898 USZVNYBKFBMLMA-GFCCVEGCSA-N 430.361 4.319 0 1 IIAF Nc1ccc(-n2ccc(=O)c3c(=O)n(Cc4ccc(Cl)cc4)ccc32)cc1C(F)(F)F 653915626 HXASZHZLBOPDFK-UHFFFAOYSA-N 445.828 4.455 0 1 IIAF Cc1cc(Br)c2c(c1)[C@@]1(NCCc3c(Cl)cc(Cl)cc31)C(=O)N2C 963117291 DCMBLVGCHYFBOX-GOSISDBHSA-N 426.141 4.430 0 1 IIAF CCCc1ccc(NC(=O)CSc2n[nH]c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1 1857555313 ZKKYNYDYSGOTMY-UHFFFAOYSA-N 442.541 4.181 0 1 IIAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=CS[C@@H]2N=CN(N)C(=O)[C@H]12 1857560491 WASCXNXYWNSHNS-JPXAOFQOSA-N 441.641 4.244 0 1 IIAF CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)c(F)c1)C2 1857757905 FOXMOSCAVMWYEE-UHFFFAOYSA-N 441.565 4.425 0 1 IIAF COc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)cc(OC)c1 4052280 URDXOEPXNRMSTK-UKILVPOCSA-N 430.504 4.155 0 1 IIAF COc1cc2c(C(=O)N3CCCC[C@H]3c3cccnc3)cn(CC(C)C)c(=O)c2cc1OC 4763131 TWZFGGASFOMTDQ-QFIPXVFZSA-N 449.551 4.437 0 1 IIAF CCc1cccc(C)c1NC(=O)Cn1c(=O)cc(C)c2c(C)nn(-c3cccc(F)c3)c21 8604708 BQELCGMOXPWVAK-UHFFFAOYSA-N 432.499 4.453 0 1 IIAF COc1cccc(-c2nn(C)c3sc(C(=O)NCCN(C)Cc4ccccc4)cc23)c1 20233496 FKDCGJVTCXHXQI-UHFFFAOYSA-N 434.565 4.172 0 1 IIAF CC(C)[C@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1cccc(O)c1 27559735 DFBGQGLHDQXMIG-QOAWAWRESA-N 438.612 4.471 0 1 IIAF CCC(=O)N[C@@H]1CCc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21 29038592 GMJXFEMNNKZIHB-JOCHJYFZSA-N 434.609 4.175 0 1 IIAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1ccc(CO)c2ccccc12 29346484 MMGFQKAXPIEMEP-NGXZDTIWSA-N 442.644 4.312 0 1 IIAF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1O 33820655 IALMJJYXOVCTDM-CPDHDOIESA-N 430.629 4.452 0 1 IIAF CC[C@@H]1CN(C(=O)c2cc3ccccc3[nH]2)CC(=O)N1Cc1cccc(C(F)(F)F)c1 43020283 WEKIESZILYKISQ-GOSISDBHSA-N 429.442 4.450 0 1 IIAF O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@@H]3CCNC3)ccc12 43120379 WMIXZNOXBDESFU-CQSZACIVSA-N 449.860 4.389 0 1 IIAF O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21 64549009 SROBMKRRHVLVHU-UHFFFAOYSA-N 433.527 4.204 0 1 IIAF Cc1ccnc(C(C)(C)C(=O)Nc2ccc(N3CCC(NCC4CC4)CC3)c(Cl)c2)n1 64560588 RXLIQBIKVPZJRV-UHFFFAOYSA-N 442.007 4.323 0 1 IIAF O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN(C3CCNCC3)C2)c2ccccc21 73221329 RNBXCZIGHFUUSQ-RUZDIDTESA-N 434.971 4.177 0 1 IIAF CS(=O)(=O)c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2C[C@H](O)CC(F)(F)F 84705201 QCUHYYIEUXHFEW-MRXNPFEDSA-N 429.435 4.088 0 1 IIAF C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4cccc(F)c4)nc3)c(F)c2)CCN1 95598478 BONCPJJHOMEUCG-KRWDZBQOSA-N 436.506 4.097 0 1 IIAF CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccc(O)cc21 95617672 WSYBZSUCJJHTIP-CLFQVBOOSA-N 427.472 4.334 0 1 IIAF endogenous,world CCS(=O)(=O)Nc1cccc(-c2cc(=O)n(-c3cc(Cl)cc(Cl)c3)nc2C)c1 96272406 RVAJMPJEDUOSDF-UHFFFAOYSA-N 438.336 4.276 0 1 IIAF CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(Cl)cc21 96284786 PETGNDYNMCNUKJ-FXBPSFAMSA-N 440.975 4.247 0 1 IIAF COc1cc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc(OC)c1 113391604 BNNWZGOUJUVYIT-UHFFFAOYSA-N 441.495 4.119 0 1 IIAF CN(C)CCOc1cc(-c2ccncc2)ccc1NC(=O)[C@H]1COc2ccc(F)cc2C1 117706782 MLSJLNVTEFJNLQ-HXUWFJFHSA-N 435.499 4.018 0 1 IIAF Cc1cnc(Nc2c(F)cccc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693437 VCHMITPMFLCQRA-HXUWFJFHSA-N 449.461 4.265 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ncc(OC[C@H]4CC4(F)F)cc3F)C2)cc1 261163915 RKTHYYNIXCRKGW-YJLNNSPDSA-N 449.473 4.110 0 1 IIAF COc1ccc(Cl)cc1S(=O)(=O)c1n[nH]c2ccc(C(=O)Nc3ccccc3)cc12 299859832 YTXBIRNKJJUDBQ-UHFFFAOYSA-N 441.896 4.310 0 1 IIAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2ccc3ncccc3c2[nH]1 586945595 JOARJAHUVDBWAJ-UHFFFAOYSA-N 426.548 4.380 0 1 IIAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2ccc(Br)cc2[nH]1 586953876 QZRWMCLKHPLNNH-UHFFFAOYSA-N 435.328 4.250 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)nc(Cl)c4[nH]3)CC2)cc1 586955216 MWDADFKILIMBNE-UHFFFAOYSA-N 425.341 4.141 0 1 IIAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)c(F)c(F)c4[nH]3)CC2)cc1 586955765 USLWCMHPAPCCFY-UHFFFAOYSA-N 425.888 4.371 0 1 IIAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2c(Cl)c(Br)cnc2[nH]1 586971936 BQCZLXRPCHPANI-CYBMUJFWSA-N 439.766 4.484 0 1 IIAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC2(CCNCC2)Oc2cn(C(C)(C)C)nc21 587477443 RFTWKMVYRKZHIA-VWLOTQADSA-N 439.556 4.062 0 1 IIAF COC(=O)C[C@@]1(c2cncc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587499815 VIQJWGMASRZISE-OAQYLSRUSA-N 430.298 4.147 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(Cl)ccc2OCC(=O)O)N1 587698998 QZHJOTZTXAWNBA-YYSFKGJASA-N 428.685 4.329 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)Nc2ccc(N(C)C)cc2)N1 587757297 UHSDFDGEBYWPDC-LRTDBIEQSA-N 434.353 4.432 0 1 IIAF CCOC(=O)C[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587805460 FNMMIEQBPHABDT-LRTDBIEQSA-N 436.321 4.328 0 1 IIAF CCS(=O)(=O)Nc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587841172 QFBBZROSXHRQQP-CWTRNNRKSA-N 441.366 4.148 0 1 IIAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccccc1Br 587866565 GIXWCWVUGDELHA-UHFFFAOYSA-N 426.192 4.424 0 1 IIAF COC1=CN(c2ccc(C)cc2)C(C(=O)O)=C[C@@]12c1cc(OC)ccc1CCN2C(C)C 962094742 XANHTBVQZAMPEX-AREMUKBSSA-N 434.536 4.442 0 1 IIAF COc1cccc([C@H]2Oc3ccc(OC)cc3[C@@]3(NCCc4cc(C)c(F)cc43)C2=O)c1 962143716 IPEYNGLADQJEQG-AOYPEHQESA-N 433.479 4.243 0 1 IIAF CNC(=O)COc1c(C)cc([C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)cc1C 962713607 SDZILEANUOTOTP-FDDCHVKYSA-N 428.573 4.020 0 1 IIAF CCOC(=O)[C@@H](CC)[C@@]1(c2cccc(Cl)c2)NCCc2ccc(C(=O)N(C)C)cc21 962926393 OHLUBUZCZKXNAY-HYBUGGRVSA-N 428.960 4.020 0 1 IIAF O=C1c2ccccc2[C@@]2(NCCc3ccc(O)cc32)c2ccc3nc(-c4cccnc4)[nH]c3c21 963343814 WYHGGKNHPDKRKY-MUUNZHRXSA-N 444.494 4.313 0 1 IIAF C[C@@H](c1cc(-c2ccc(F)cc2F)no1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1772630159 INLQDQGKEWJIDI-LAJNKCICSA-N 432.377 4.181 0 1 IIAF COc1ccc2nnc(C(=O)N3C[C@H]4C[C@@H](c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1 1857581859 QWINVENXRYAVNR-QKDCVEJESA-N 430.430 4.023 0 1 IIAF Cc1nc(N2CCOCC2)c2c(C)c(C(=O)Nc3ccccc3C(F)(F)F)sc2n1 2911549 KLHKDADKEYEUIQ-UHFFFAOYSA-N 436.459 4.416 0 3 IIAF O=C(Cn1ccc(=NCc2ccccc2)cc1)c1ccc(I)cc1 1225203 IDJDCGJGNHIOGF-UHFFFAOYSA-N 428.273 4.077 0 1 IIAF biogenic COc1c([C@@H]2COc3cc4c(cc3C2=O)C[C@H](O)C(C)(C)O4)ccc2c1CCC(C)(C)O2 3197610 NMWLIIRACAPWHT-AVRDEDQJSA-N 438.520 4.232 0 1 IIAF biogenic,in-vitro COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(Cc1ccc(Br)cc1)C2 13980975 URQINEVTSBSJOX-LEDOBFOHSA-N 442.353 4.183 0 1 IIAF CN(C)CCNC(=O)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 28714097 DAQJFQYDOSFCHZ-UHFFFAOYSA-N 438.531 4.312 0 1 IIAF Fc1ccccc1CCNc1ncnc2c1nc(-c1ccoc1)n2CCN1CCCCC1 82180737 UBILTNUPMGIHKL-UHFFFAOYSA-N 434.519 4.366 0 1 IIAF CCCS(=O)(=O)N1CC(c2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)C1 88261132 DPMPBUSBSLJNJI-GOTSBHOMSA-N 433.017 4.079 0 1 IIAF O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccccc1C(F)(F)F 95579860 MUMXUOKYRYERGA-UHFFFAOYSA-N 426.438 4.422 0 1 IIAF Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)c2)n(C)n1 96273373 ZSWBFDGBEZTJRY-UHFFFAOYSA-N 448.508 4.126 0 1 IIAF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc(C)cc2)[C@@]12C(=O)Nc1ccccc12 136082418 YDIIWILSHFBNBM-MVERNJQCSA-N 428.488 4.310 0 1 IIAF CN(C)CCc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccc(C[C@H](N)CO)cc12 146640244 YVVKWHOBTAJTJD-QFIPXVFZSA-N 429.564 4.389 0 1 IIAF Cn1ccc2ccc(CN3CCC[C@]4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21 169702632 GJPNBPHFLUYNLZ-VWLOTQADSA-N 433.508 4.258 0 1 IIAF CC(C)c1ccc(OC[C@H](O)CN(C)[C@H](C)[C@@H](O)c2ccccc2)c(Br)c1 253917732 KQTNLKHMCPUTIC-ZWDAVXSWSA-N 436.390 4.366 0 1 IIAF O=C1C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(C(F)(F)F)cc3)c2N1 299852540 UJSUYAHAWDLPIL-FQEVSTJZSA-N 446.816 4.184 0 1 IIAF Brc1nccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12 587018440 BCEQOBMZUPKKLP-UHFFFAOYSA-N 429.299 4.206 0 1 IIAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(F)cc4[nH]3)ccc2s1 587035708 YNTPYXXHORGKRW-UHFFFAOYSA-N 427.457 4.249 0 1 IIAF Nc1ccc(-c2nc3c(I)cnc(Cl)c3[nH]2)c(C(F)(F)F)c1 587095299 CINMUUGNSMFFLS-UHFFFAOYSA-N 438.578 4.484 0 1 IIAF COC(=O)CC[C@]1(c2ccccc2N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338032 QHGJRFSOALLLSL-ILBGXUMGSA-N 435.451 4.321 0 1 IIAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1O[C@H](C(=O)O)c1ccccc1 587400816 PASXILOIUKUESP-GMAHTHKFSA-N 433.460 4.497 0 1 IIAF COc1cc2c3c(c1)O[C@H](c1ccc(I)cc1Cl)[C@@H](C2)C3=O 587426331 BJRZOJSZHFEJKG-YVEFUNNKSA-N 426.637 4.442 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1cn(CC(=O)NC4CCCC4)c4ccccc14)[C@@H](C2)C3=O 587431934 RVGXRZIJSXNMNM-AFMDSPMNSA-N 430.504 4.197 0 1 IIAF O=C(O)COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br 587501315 IFDOALRTHKIRAJ-IBGZPJMESA-N 431.282 4.498 0 1 IIAF CCOC(=O)CCC[C@]1(c2ccccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588812 SKPRWXISSUZXHC-RCZVLFRGSA-N 433.460 4.378 0 1 IIAF CCOC(=O)COc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594531 LPVKJPZOEZLAPZ-RDGATRHJSA-N 434.444 4.211 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OCc3ccccc3)C2)N1 587766251 GIJGBBVKQHSOGJ-SZNDQCEHSA-N 433.321 4.360 0 1 IIAF CC(=O)Oc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC(C)=O 587807441 CMJGHTZNBGOCEL-CFMSYZGJSA-N 436.277 4.062 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCN1C[C@H](C)O[C@@H](C)C1 587867175 XFMMPKPYDPVNRU-GJZGRUSLSA-N 425.451 4.107 0 1 IIAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](C)N2 587870862 JZVUYYFWDARSIG-ZBEGNZNMSA-N 437.397 4.280 0 1 IIAF CCOC(=O)[C@]1(c2c(O)[nH]c3ccccc23)NC2(CC2)Cc2ccc(Br)cc21 961321453 JWEHUCKBZZUNSW-QFIPXVFZSA-N 441.325 4.121 0 1 IIAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)nc2cccc(F)c12 1857563942 HAFKYKOWNNXMFC-USZLEHOFSA-N 449.461 4.175 0 1 IIAF CCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](Cc2ccc(OCCO)cc2)C(=O)O1 1857594659 IFPYMVYBJPGUMF-PTUXOGIPSA-N 433.589 4.129 0 1 IIAF O=S(=O)(Nc1c(N2CCCC2)ccc2ncccc12)c1ccc(Br)cc1 1857651634 RIGOAWCYGFMCQJ-UHFFFAOYSA-N 432.343 4.398 0 1 IIAF O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CC[C@H]3CCCC[C@H]32)ccc1F 1857759320 LTHMCIIOYDVCNX-ZUOKHONESA-N 438.471 4.309 0 1 IIAF O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@@H](CN1CC[C@@H](O)C1)c1ccccc1 13488473 VQLWORQLQXNPGX-KNQAVFIVSA-N 444.453 4.070 0 1 IIAF Cc1nn(-c2ccccc2)c(OC[C@H](O)CN(C(C)C)C(C)C)c1C(=O)c1ccccc1 13555935 LYFQOGBMXIPPKQ-HSZRJFAPSA-N 435.568 4.270 0 1 IIAF COc1ccc(C(=O)Nc2ccccc2NC(=O)C2CCN(c3ccncc3)CC2)cc1 26183222 YIBBFDIQOYYHHG-UHFFFAOYSA-N 430.508 4.198 0 1 IIAF Nc1ncnc2oc(-c3cccnc3)c(-c3ccc(NS(=O)(=O)c4cccs4)cc3)c12 29129009 RIHKCRDUTCMPGJ-UHFFFAOYSA-N 449.517 4.396 0 1 IIAF Cc1ccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)cc1 40393851 RGFYQYJNFVRADW-UHFFFAOYSA-N 426.304 4.144 0 1 IIAF CC(C)c1sc(N2CCN(C)CC2)nc1C(=O)Nc1ccc(F)cc1C(F)(F)F 45188520 CNMZIXJOGDMBQE-UHFFFAOYSA-N 430.471 4.429 0 1 IIAF C[C@@H](c1ccc(Cl)cc1)N1Cc2cncn2[C@@H](C[C@@H](O)c2ccccc2)S1(=O)=O 58511849 SUODWKMMJQIJQB-IWMITWMQSA-N 431.945 4.065 0 1 IIAF C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C 85989559 PIEMWXYQJOKFCW-IULGZIFLSA-N 426.465 4.393 0 1 IIAF COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C(=O)N1CCC[C@@H]1CO 87612943 DOZIVLWEJSNDMK-GOSISDBHSA-N 443.503 4.268 0 1 IIAF COc1ccc(CN2[C@@H](CO)[C@@H]3c4ccccc4N(C(=O)Nc4ccccc4)C[C@@H]32)cc1 95893406 RSGFCJCXERALEK-CCDWMCETSA-N 429.520 4.076 0 1 IIAF COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC 96177813 DDMRLRAWRUJYNZ-UHFFFAOYSA-N 440.503 4.461 0 1 IIAF Cn1cc(-c2cscc2C[C@@H](NC2=NC(C)(C)Cc3cc(Cl)ccc32)C(=O)O)cn1 96908799 XMEXRVHVRQQFAQ-LJQANCHMSA-N 442.972 4.169 0 1 IIAF O=C(CSC(=S)N1CCSCC1)N1N=C(c2cccs2)C[C@@H]1c1ccccc1 103274011 HEVICRJXARZCNC-QGZVFWFLSA-N 447.676 4.493 0 1 IIAF Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccccc1C(=O)c1ccccc1 117587363 YGDNLQLWEQPVNP-UHFFFAOYSA-N 429.520 4.429 0 1 IIAF CCC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3nccnc3-4)cc2)C1 169703894 DRUZMIRAKFIXGE-UHFFFAOYSA-N 439.519 4.113 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1 587043964 WGGRXDDIAZEEQB-HNNXBMFYSA-N 433.436 4.171 0 1 IIAF CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587103454 HFXVUBAGMYYALN-AREMUKBSSA-N 444.487 4.283 0 1 IIAF COC(=O)N1C[C@@H]2CCc3nc4cccc5c4c(c3[C@@H]2C[C@@H]1C(=O)O)-c1ccccc1C5=O 587105502 BKHDGABIOFRNTC-WSXQUGQNSA-N 442.471 4.018 0 1 IIAF Cc1c(I)cnn1[C@H](C)c1nc2cc(Br)cc(F)c2[nH]1 587182026 KZHXUQXRSJZVDM-SSDOTTSWSA-N 449.065 4.183 0 1 IIAF C[C@]1(c2ccc(NS(C)(=O)=O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369562 KPTAMAHKIAPHKZ-FYYLOGMGSA-N 441.480 4.177 0 1 IIAF C[C@@]1(c2cc(S(N)(=O)=O)c(Cl)cc2Cl)CC(=O)c2ccc3c(c2O1)CCCC3 587529477 ATJHZTNGBRLPJU-FQEVSTJZSA-N 440.348 4.400 0 1 IIAF O=C(O)CCC(=O)CC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601333 CVPMZNLHRIDGSY-JYFHCDHNSA-N 446.455 4.463 0 1 IIAF CCOc1ccc(-c2nn(C(=O)Cc3ccc(O)cc3)c(=O)c3ccccc23)cc1OCC 587670674 GUVFCKHHMVGSIZ-UHFFFAOYSA-N 444.487 4.449 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ncc(Br)cc2N(C)C)N1 587678697 CSMGLEJYTMNPMQ-XLFHBGCDSA-N 443.158 4.435 0 1 IIAF CCn1cc(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1 587722698 SOEAKYCSZLMLPS-DGIBIBHMSA-N 444.295 4.381 0 1 IIAF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCC(=O)O 587788861 AGJABQTUAQCDOM-PRWKNARSSA-N 438.293 4.074 0 1 IIAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCN1C[C@@H](C)O[C@H](C)C1 587867176 XFMMPKPYDPVNRU-HUUCEWRRSA-N 425.451 4.107 0 1 IIAF O=C(CN1CCN(Cc2ccccc2Cl)CC1)n1nc2cc1Oc1ccc(F)cc1-2 587874344 WDRCMOCXWMVZBL-UHFFFAOYSA-N 426.879 3.906 0 1 IIAF COc1ccc([C@H](O)[C@H](C)c2nc3c(I)cnc(Cl)c3[nH]2)cc1 587935865 JQRVCARGIPOSOZ-RMLUDKJBSA-N 443.672 4.062 0 1 IIAF COc1ccc(CC[C@@H]2CCCCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC 653795627 HNHDYWKKLRPPTA-FQEVSTJZSA-N 434.540 4.220 0 1 IIAF C[C@]1(c2c(F)cccc2Br)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962677400 ZSGBSQBMKCXOHZ-YADHBBJMSA-N 443.316 4.499 0 1 IIAF C[C@@]1(c2ccc3nc(O)sc3c2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962931881 YTJZHTHAAMCBEV-RDPSFJRHSA-N 448.500 4.362 0 1 IIAF Cc1ccccc1[C@@]1(c2ccc(I)cc2)c2c(cnn2C)CCN1C 963953811 DHRXRYMYCXJVFQ-NRFANRHFSA-N 443.332 4.113 0 1 IIAF Cc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)cc2F)n1 1772640020 KLZOZTLKRUYXCG-IRXDYDNUSA-N 449.408 4.361 0 1 IIAF O=C(Nc1ccccc1)c1ccc(-n2cc(COc3cc(=O)oc4ccccc34)nn2)cc1 1857557934 IIRNZSVSLISKHE-UHFFFAOYSA-N 438.443 4.205 0 1 IIAF O=C(NCCCN(CCc1ccccc1)c1ccccc1)c1ccc(-n2cccn2)nc1 1857629495 HGSVCJIHIDPWJQ-UHFFFAOYSA-N 425.536 4.137 0 1 IIAF COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@H](CNCc4c[nH]c5ccccc45)O3)no2)cc1 2356313988 TTXJCDFLRQIMHO-CVJWPJSTSA-N 447.535 4.072 0 1 IIAF COc1ccc([C@@H]2OC[C@H]3[C@H]2CO[C@H]3c2cc(OC)c(OC)c(OC)c2C)cc1OC 2356639341 NAYZFNHRASGLRI-IFOZNXLVSA-N 430.497 4.113 0 1 IIAF Cc1cccc(C)c1-n1nnnc1[C@@](C)(CCCCC(=O)O)NCc1ccc(F)cc1 205857432 VNMZGRYQTMXXEH-HSZRJFAPSA-N 425.508 4.068 0 3 IIAF CSc1nnc(-c2csc(S(=O)(=O)Oc3cc(Cl)cc(Cl)c3)c2)n1C 2154413 AHMGXINRQVYTOK-UHFFFAOYSA-N 436.367 4.340 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(C(C)C)cc2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4151890 ZVIAFKKIJDSLDZ-UODBTFMRSA-N 437.584 4.367 0 1 IIAF C[C@H](CCc1ccccc1)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381405 LRYRZYLRIPZOMM-FGCOXFRFSA-N 446.547 4.217 0 1 IIAF CCc1c(C)[nH]c2c1C(=O)C[C@@H](CN1CCN(CCCC(=O)c3ccc(F)cc3)CC1)C2 22925173 NWIRMMHLUWBLSN-IBGZPJMESA-N 439.575 4.050 0 1 IIAF CCC(=O)N(c1ccccc1)C1(COC)CCN(Cc2cc(F)cc3c2OCOC3)CC1 27984964 WSHLWUWOPZOHMN-UHFFFAOYSA-N 442.531 4.116 0 1 IIAF CC1(C)[C@H]2CC=C(CN3CCC(NC(=O)Nc4cccc(O[C@@H]5CCOC5)c4)CC3)[C@@H]1C2 28708698 CAVVRABXRIPBJE-IEXUWNMDSA-N 439.600 4.433 0 1 IIAF COc1cccc(Nc2ccc3c(c2)/C(=C/Nc2ccc(CN(C)C)cc2)C(=O)NC3=O)c1 29048374 LIYQZXZFOLJIIM-IWIPYMOSSA-N 442.519 4.223 0 1 IIAF COc1cccc2c1CCC(=O)N2CCCCN1CCN(c2cccc(Cl)c2)CC1 29557664 QHTDBPSEAVYAAN-UHFFFAOYSA-N 427.976 4.230 0 1 IIAF CCCCc1nc(C(=O)c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCCC)n1 40791313 GUJMUDHMYOMRDN-UHFFFAOYSA-N 429.528 4.499 0 1 IIAF CCOc1cc(CN2CCC(Nc3nc4cc(NC(C)=O)ccc4o3)CC2)ccc1OC 49792388 XOEOXYIMADHJLD-UHFFFAOYSA-N 438.528 4.270 0 1 IIAF in-vitro CC(C)c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 62225083 FVQLJCRDLNBHPQ-SANMLTNESA-N 444.627 4.494 0 1 IIAF CSCC[C@@H](Nc1nc(-c2cc3ccccc3o2)cs1)C(=O)NC[C@@H]1CCCO1 82195130 ZWWNAZAOLASZCH-JKSUJKDBSA-N 431.583 4.385 0 1 IIAF CC(C)c1cc2c3ccccc3nc-2c(O)n1CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 100729440 WPHGJBGLRVSMEG-GOSISDBHSA-N 435.446 4.242 0 1 IIAF CC(C)(C)OC(=O)N1C[C@H](c2nc3c(Cl)c(Br)cnc3[nH]2)C(F)(F)C1 587132471 QRJZKCMWWIGPHS-SSDOTTSWSA-N 437.672 4.343 0 1 IIAF N[C@H](c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1)c1ccc(F)cc1F 587150034 JCYHMRJVPRRMCW-IBGZPJMESA-N 448.882 4.343 0 1 IIAF CC(C)(C)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2n1 587170729 HDXNMODXBGJMBI-HXUWFJFHSA-N 438.528 4.462 0 1 IIAF Brc1cnc2[nH]c(/C=C/c3cccc(I)c3)nc2c1 587185200 ZEESJARRLUMGNT-SNAWJCMRSA-N 426.055 4.495 0 1 IIAF O=C(O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)ccc2O1 587552111 NNGSQPKQMXNCDN-WMZHIEFXSA-N 436.803 4.264 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(OC(F)(F)F)cccc12 587556954 PNMHNGKRTFVEIX-KKSFZXQISA-N 443.333 4.100 0 1 IIAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1ccnc1 587752357 CFYSHMBDDUCHPF-LRTDBIEQSA-N 430.321 4.465 0 1 IIAF COCCOc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587798512 YLFYJSFVCNMIQJ-YEJXKQKISA-N 438.337 4.420 0 1 IIAF Cc1ccc(-c2ccc(CCC(=O)O)n2-c2cc(C(=O)O)ncc2Br)s1 587939424 DSXZSBWNIUPWRA-UHFFFAOYSA-N 435.299 4.387 0 1 IIAF Cc1nccn1CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccccn2)cc1 1772642756 JJKUKSUXVBVISR-DEOSSOPVSA-N 425.492 4.437 0 1 IIAF COc1nc(C(=O)[C@@H]2C[C@@H]2C(=O)O)ncc1N(CC1CC1)c1ccc(C)c2ccccc12 1772653126 DZNDJYYQJOMNIM-MOPGFXCFSA-N 431.492 4.398 0 1 IIAF CCn1c([C@@](O)(c2ccc(F)cc2F)c2ncccc2C)nc2ccc(CCCO)cc21 1857606038 OXGIVCSFTSKTNN-RUZDIDTESA-N 437.490 4.247 0 1 IIAF O=C(c1cccs1)N1CCN([C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2)CC1 1857645313 GGKBQPUVIKJBJH-HXUWFJFHSA-N 447.560 4.104 0 1 IIAF C[C@@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO 2356582298 DUCRVTKCYSCQLO-VXXFUOLKSA-N 448.688 4.405 0 1 IIAF CN(C)C(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1F 4081353 OKZMQNCLNIQMGS-DOTOQJQBSA-N 425.685 4.422 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N[C@@H](C)CN(C)C 4152376 FPLQNUWECMIIGS-FSJXIACGSA-N 447.938 4.036 0 1 IIAF Cc1cccc2nc(CNC(=O)CN3Cc4ccccc4O[C@H](c4ccccc4F)C3)cn12 11966249 LTLVEGDYESRZFF-DEOSSOPVSA-N 444.510 4.034 0 1 IIAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCC3)CC(=O)N21 15954950 INHSXHCUPIJEBK-ATIYNZHBSA-N 443.547 4.194 0 1 IIAF biogenic CC(=O)N1CCc2ccc(NC(=O)C3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21 35943811 KGQAPJAQDIKPLK-UHFFFAOYSA-N 431.458 4.470 0 1 IIAF CCCC[C@@H](CC)C(=O)OC[C@]1(CO)C/C(=C/c2ccc(Br)cc2)C(=O)O1 40897402 QLXMJKAROKOWGA-POYKEPLOSA-N 439.346 4.270 0 1 IIAF CCCCn1c2ccccc2c2cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC)ncc21 49071567 MMLMPEVDSYDXAU-QFIPXVFZSA-N 445.519 4.209 0 1 IIAF CNC(=O)c1cc2ccc(CCNC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2cn1 71318626 AIHAKUBEGUDRMK-UHFFFAOYSA-N 430.430 4.286 0 1 IIAF CCCC[C@H](Nc1nc(-c2cccc(NC(C)=O)c2)cs1)C(=O)NC[C@H]1CCCO1 82194646 IBDGSERMPOSHFY-MOPGFXCFSA-N 430.574 4.034 0 1 IIAF O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1 95592808 XMKAGJLOYCZDDK-MRXNPFEDSA-N 446.872 4.055 0 1 IIAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1cc[nH]n1)c1ccc(C(C)(C)C)cc1 95598341 LCWFLLMWNLAIHC-NRFANRHFSA-N 433.556 4.405 0 1 IIAF CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Br)ccc21 95921235 FRXOAXNCRZNTCO-UHFFFAOYSA-N 432.337 4.114 0 1 IIAF in-vitro COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCCN2CCCCC2)cc1 96935162 CTEHHBOBZOCAIT-AHKZPQOWSA-N 447.579 4.430 0 1 IIAF COc1ccccc1OC[C@@H]1CN(CCOc2cccc3[nH]c4ccccc4c23)C(=O)CO1 96939470 CYYZQSBAZVGFSV-SFHVURJKSA-N 446.503 4.015 0 1 IIAF COc1cc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3cccc(OC)c3)cc2)cc(OC)c1 100106867 DPYNSGRSKBBAES-UQWUFBTJSA-N 430.548 4.319 0 1 IIAF Cc1ccc2cccnc2c1NC(=O)[C@H]1CC[C@H](CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)CC1 101272463 LYRJDPVEZODWRJ-FUBNONMWSA-N 443.547 4.095 0 1 IIAF Nc1nn(Cc2cn(-c3ccccc3)nn2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 103261099 ALHCRCBZTHCMPU-UHFFFAOYSA-N 435.413 4.328 0 1 IIAF C/C(=C\Cc1c(O)ccc([C@H]2COc3cc(O)cc(O)c3C2=O)c1O)CCCC(C)(C)O 142979563 MFAXFSSSKGTNQR-KRPRSCCNSA-N 442.508 4.298 0 1 IIAF Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccccc1C(F)(F)F 198919606 LIEFYALYPKZMHQ-UHFFFAOYSA-N 441.456 4.092 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CC[C@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C 218967566 UNYXRNUZCSNQSF-DMJCMNNJSA-N 428.573 4.233 0 1 IIAF Cc1ccc(S(C)(=O)=O)cc1Nc1nccc(-c2sc(N)nc2-c2ccccc2)n1 230564934 RPCIBMVPOAXGHZ-UHFFFAOYSA-N 437.550 4.305 0 1 IIAF COc1ccc(-c2ccc3[nH]cc(C(C)=O)c(=N[C@H]4CC[C@H](CN(C)C)CC4)c3n2)cc1 473164942 FZLOBXDRCULHHA-KESTWPANSA-N 432.568 4.462 0 1 IIAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(Br)c(F)cc4[nH]3)cc12 587038418 STUDZHLSUPVLBO-MRVPVSSYSA-N 436.310 4.212 0 1 IIAF COC(=O)c1cc2[nH]c(-c3ccccc3C(=O)c3ccc(OC)c(F)c3)nc2cc1OC 587144362 MNVJBBVAMJLULO-UHFFFAOYSA-N 434.423 4.404 0 1 IIAF Nc1ncc(-c2cccc(-c3nc4c(Br)cnc(Br)c4[nH]3)c2)cn1 587253632 CFQZJAYBTWJEPN-UHFFFAOYSA-N 446.106 4.189 0 1 IIAF CCOC(=O)C[C@]1(c2nccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587373121 GQTRZSWNAPVBHO-UGKGYDQZSA-N 427.453 4.195 0 1 IIAF COc1cc2c3c(c1)O[C@@H]([C@H]1COC4(CCCCC4)N1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587434734 AEIWZXFPUYYVEF-CSODHUTKSA-N 429.513 4.108 0 1 IIAF CC(C)(C)OC(=O)NC1(C(=O)O)CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587514927 XYUALYZMHLGPHS-UHFFFAOYSA-N 429.513 4.192 0 1 IIAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(Cl)nc3)c(=O)c3ccccc23)c(O)c1 587664966 IZTJDGDXVKWAPL-UHFFFAOYSA-N 448.910 4.352 0 1 IIAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCC(=O)O 587788860 AGJABQTUAQCDOM-GIPWTMENSA-N 438.293 4.074 0 1 IIAF CCOC(=O)CCC[C@]1(CC(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587800705 YKHRTJRYJWAELF-ZUOKHONESA-N 444.341 4.004 0 1 IIAF COC(=O)c1nc2n(n1)[C@H](c1ccc(Br)cc1)C1=C(O)CC(C)(C)CC1=N2 618007215 YDWCRSLPYNQRDA-OAHLLOKOSA-N 431.290 4.135 0 1 IIAF COc1c(Cl)ccc([C@@]2(C)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1F 962647148 YBKPMMJHRDDORZ-KZULUSFZSA-N 433.785 4.249 0 1 IIAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2cc(OC)ccc2OC)C(=O)OC)cc1 1772621548 VKKBNZAXOMJNRY-MZNJEOGPSA-N 443.540 4.092 0 1 IIAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC2(CC2)C1 1772635998 AHXBDGFOURFXLF-UHFFFAOYSA-N 428.414 4.019 0 1 IIAF C[C@@H](O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCN(Cc2ccccc2)CC1 2356302996 JDENFFYYRBAGPL-MRXNPFEDSA-N 425.916 4.006 0 1 IIAF COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)c4cccnc4)C=C3C)[nH]c2n1 2356314018 XLFBTLCRYITLGV-ZCNNSNEGSA-N 433.556 4.189 0 1 IIAF CCCS(=O)(=O)NC[C@@H]1C=C(C)[C@@H](CC(=O)NCc2ccc(F)cc2)C[C@H]1C(C)C 2356316918 CCGRHDMZTDEWIY-URVUXULASA-N 438.609 4.016 0 1 IIAF C[C@@]1(CC=Cc2ccccc2)Oc2cc3oc(C4(O)CCCC4)cc(=O)c3c(O)c2C[C@@H]1O 2356567569 ZQCDFJLKUDLUQS-NVQXNPDNSA-N 448.515 4.418 0 1 IIAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@]4(O)[C@H]5CC(=O)[C@@H]6CC(=O)CC[C@@]6(C)[C@@H]5C[C@@H]4[C@H]3CN2C1 2356851671 QIIPLDGFOSWORQ-SBVLXVTNSA-N 427.629 4.095 0 1 IIAF O=C1OCCN1C(=O)[C@H]1[C@H](c2ccccc2)C(c2ccc(F)cc2)=NN1c1ccccc1 13814114 QZEQLYBMOQAXBN-FYYLOGMGSA-N 429.451 4.181 0 3 IIAF aggregator CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4152373 FPLQNUWECMIIGS-OTPBECDQSA-N 447.938 4.036 0 1 IIAF CCOc1ccccc1C1=NO[C@@H](c2cccc3ccccc23)[C@@H]1C(=O)NC[C@H](O)CC 4152383 IXCXNHDISSJGSS-MQVPCNEGSA-N 432.520 4.217 0 1 IIAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2o1 13589838 IAJYGGOZTIKTRG-HXUWFJFHSA-N 428.444 4.111 0 1 IIAF Cc1c([C@H](c2ccccc2)c2c(O)oc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 24543551 NMCGKMQUCKMRBB-QHCPKHFHSA-N 438.483 4.477 0 1 IIAF COc1ccc([C@@H](CN2CC[C@H](O)C2)N(C)C(=O)C(c2ccccc2)c2ccccc2)cc1 27733007 OJUFEFYXXALCRR-AZGAKELHSA-N 444.575 4.093 0 1 IIAF CC(C)Oc1ccccc1N1CCN(Cc2cc(C(=O)N3CCCCC3)cs2)CC1 53045773 IDMGFFRFALKXDG-UHFFFAOYSA-N 427.614 4.484 0 1 IIAF c1ccc(CNc2nc(NCCc3c[nH]cn3)nc(N3CCC[C@@H]4CCCC[C@H]43)n2)cc1 58576561 JPUJEMRMDSFUPX-PZJWPPBQSA-N 432.576 4.020 0 1 IIAF COc1cc(-c2nc3c(NCc4ccc(F)cc4)ncnc3n2C[C@H]2CCCO2)ccc1O 82185432 GEUOLQUAWBRZMI-GOSISDBHSA-N 449.486 4.138 0 1 IIAF CSCC[C@@H](Nc1nc(-c2ccc(Cl)s2)cs1)C(=O)NC[C@H]1CCCO1 82195894 AIHSFIDKJLASCL-VXGBXAGGSA-N 432.036 4.354 0 1 IIAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CCc3ccccc3)cc21 95585718 PAYPABWTCYOWGX-AHKZPQOWSA-N 443.591 4.337 0 1 IIAF Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1 95875664 CTIVKHMDIGUBMH-QKDODKLFSA-N 441.575 4.122 0 1 IIAF CCOC(=O)[C@H](C)Sc1nc2cc(N3C(=O)c4ccccc4C3=O)c(F)cc2s1 103214139 SHWXICUJZMQVGO-JTQLQIEISA-N 430.482 4.280 0 1 IIAF Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c1 114602447 OEOARPDKGPPHKL-UHFFFAOYSA-N 441.572 4.463 0 1 IIAF O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc(CCO)cc2Cl)CC1 141073577 KVNMMVPZBQNZMZ-UHFFFAOYSA-N 426.826 4.005 0 1 IIAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccc(C(F)(F)F)nc2O1 143581151 JVOKHBQXJPASQE-OAHLLOKOSA-N 434.418 4.409 0 1 IIAF CN1C(=O)S/C(=C\c2cnn3c(NC4CC4)cc(Nc4cccc(Cl)c4)nc23)C1=O 144737617 KLCOGJOUUQJTDZ-CHHVJCJISA-N 440.916 4.367 0 1 IIAF CC(C)Cc1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144919283 JKRDTWYOUFVNHP-HSZRJFAPSA-N 446.469 4.053 0 1 IIAF COc1ccc(CNC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)c(OC)c1 166881221 ZHNSYIYQRHNCQI-UHFFFAOYSA-N 431.492 4.182 0 1 IIAF CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)c(C)c1 169700597 OXNOCHTZUYOFDF-VXKWHMMOSA-N 432.451 4.084 0 1 IIAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@H](/C=C/C(F)(F)F)C2 195374315 IWSZRDMRWOHUTO-DJHOGFGGSA-N 431.867 4.248 0 1 IIAF COc1cc(OCc2nc(N)sc2C)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 205683276 UUDBZRMHMRVHLK-UHFFFAOYSA-N 443.510 4.147 0 1 IIAF COC/C=C/c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223670279 XIGZYKNZYDDHGR-FKIZTMCRSA-N 431.565 4.395 0 1 IIAF COc1ccccc1CCN(C(=O)c1ccc(CN2C[C@H]3CCC[C@H]2C3)cc1)[C@H]1CCNC1 253656043 QAPWXKPJZPOITM-HRNNMHKYSA-N 447.623 4.116 0 1 IIAF COC(=O)c1cc2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc2cc1OC 586984982 JXVZGSRIVAUROB-LJQANCHMSA-N 444.329 4.306 0 1 IIAF CC(=O)N[C@H](Cc1nc2cc(C(F)(F)F)cnc2[nH]1)c1ccc(Br)cc1 586985270 MMNBYURCSHERHA-CYBMUJFWSA-N 427.224 4.159 0 1 IIAF O=C1C[C@@H](Cc2nc3cc(Br)ncc3[nH]2)c2c(Br)cccc2O1 587004322 SXAGAQYRWZDIHU-MRVPVSSYSA-N 437.091 4.118 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2c(N)ncnc2[nH]1 587073213 GXEPRVLRQWYJSB-NRFANRHFSA-N 428.924 4.057 0 1 IIAF Fc1cc(-c2nc3c(Br)cnc(Br)c3[nH]2)cc(N2CCCC2)n1 587177728 WNBKHIZVEPBFIK-UHFFFAOYSA-N 441.102 4.284 0 1 IIAF Nc1cc(C(=O)O)ccc1Cc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587250697 XEVYTBIOAVVNEL-UHFFFAOYSA-N 430.180 4.095 0 1 IIAF CCOC(=O)/C=C/c1cc([C@@]2(c3ccccc3)CC(=O)c3cc(C)cc(N)c3O2)cn1C 587392207 XFWRTQCWZXWYNZ-BKRCECSGSA-N 430.504 4.401 0 1 IIAF COc1cc2c3c(c1)O[C@@H](/C(=C/N(C)C)c1ncc(C(F)(F)F)cc1Cl)[C@@H](C2)C3=O 587419985 DNVPLLCWLDCQFN-MLQKMDPUSA-N 438.833 4.481 0 1 IIAF COc1cc2c3c(c1)O[C@@](c1ccc(C)cc1)(c1c(N)sc4c1CCN(C)C4)[C@@H](C2)C3=O 587454336 WFWVEEVIXQRLHA-AFMDSPMNSA-N 446.572 4.326 0 1 IIAF O=C(N[C@@H]1CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1)OCc1ccccc1 587577463 KONOHGUBBBOAKC-OTPAQWSUSA-N 431.444 4.181 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCC(=O)N(Cc1ccccc1)CC2 587584371 XDWUJKIRMNCOKB-BVAGGSTKSA-N 429.472 4.305 0 1 IIAF CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CC[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)C1 587585155 CNVWULZPTHALCE-IUKJWAPLSA-N 437.492 4.370 0 1 IIAF COC(=O)[C@H](C)[C@]1(c2cccc(OC)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587601533 SSNZWKVLDQKACM-HHCYOLOASA-N 434.444 4.067 0 1 IIAF COc1ccc2[nH]c(C(=O)O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c2c1 587789126 CDGMSQKMUMHXDL-DYBLOJMWSA-N 433.277 4.400 0 1 IIAF COc1cccc(OC)c1[C@]1(CCC(=O)O)c2cccc(F)c2CCN1[C@@H]1CCSC1 962710142 PKKNQTPJZPTCOG-GYCJOSAFSA-N 445.556 4.315 0 1 IIAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(C)Cc3ncccn3)nc(Cl)nc21 963928343 LAPQLTTWLJNHNM-HSZRJFAPSA-N 449.946 4.077 0 1 IIAF COc1ccc2nc(Nc3nc(Nc4ccc(S(C)(=O)=O)cc4)ncc3F)sc2c1 1857555708 LKYXBLRBUXJUOK-UHFFFAOYSA-N 445.501 4.125 0 1 IIAF CC(=O)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1[C@H]1COC(C)(C)[C@@H]1OC(C)=O 2356687098 DGCFXQUMVMDPKH-HOYKHHGWSA-N 436.460 4.209 0 1 IIAF CC[C@@H](COC)N(C)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794784 ITXJKAINERXQNZ-HNNXBMFYSA-N 447.381 4.266 0 1 IIAF CC[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12 13817371 VUIXDNUFBGBORQ-JOCHJYFZSA-N 449.595 4.042 0 1 IIAF COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](Cc3cccc(C(N)=O)c3)C[C@@H]12 29132722 KFWAVTMEQBIVFP-YGIHYSQOSA-N 435.564 4.186 0 1 IIAF COCCCNC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc(F)cc1 82136233 REVMBOKTQZBQBQ-UHFFFAOYSA-N 428.895 4.315 0 1 IIAF Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(C5CCC5)C4)c4ccccc43)c(F)c2)cn1 95588838 BQTIQOLOOCOXPC-SANMLTNESA-N 430.527 4.269 0 1 IIAF COc1cccc(OC)c1OCCNC[C@H]1COCC(c2ccccc2)(c2ccccc2)O1 95593894 MFUWMPKHVOQTMZ-QHCPKHFHSA-N 449.547 4.031 0 1 IIAF COc1ccc(-c2ccc(CCCNc3ccc(CN4CCC(O)CC4)cc3)nn2)cc1 137451316 OPZGAKRVINWIHN-UHFFFAOYSA-N 432.568 4.154 0 1 IIAF O=C1CCCC2=C1[C@H](c1cccnc1Br)N=C(Nc1nc3ccccc3o1)N2 139363871 VEYPDARGNKBIBL-KRWDZBQOSA-N 438.285 4.105 0 1 IIAF CCc1ccccc1Oc1ccc2c(O)c(C(=O)NCC(C)(C)C(=O)O)nc(C#N)c2c1 146760552 BCYWFZDQEIWSRP-UHFFFAOYSA-N 433.464 4.007 0 1 IIAF CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@@H]2C[C@@H]1OC(=O)c1ccc(C(F)(F)F)cc1 169349992 RGLDKHJQEQZABE-AXIIEQSXSA-N 438.442 4.290 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCC4)c3Cl)C2)cc1 169709383 WCOJZCVVQCSYFV-OXJNMPFZSA-N 428.964 4.190 0 1 IIAF Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(C(C)C)cc4n3Cc3ccccn3)cn12 209321555 LMBQVBQBODBFRL-UHFFFAOYSA-N 441.543 4.231 0 1 IIAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)F)n1)c1cn(-c2ccc(Cl)cc2)cn1 218290610 JJRFKCRKJUIUTG-IIYDPXPESA-N 430.871 4.172 0 1 IIAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1 586932261 YHZLTUXQIHYGOT-UHFFFAOYSA-N 433.839 4.064 0 1 IIAF FC(F)(F)c1ccn(Cc2cc(-c3nc4ncc(Br)c(Cl)c4[nH]3)no2)n1 587119462 XYRCTZOHNWJBKU-UHFFFAOYSA-N 447.602 4.292 0 1 IIAF O=C1c2ccc(O)cc2O[C@](C(=O)c2ccccn2)(c2ccccn2)[C@H]1c1ccc(F)cc1 587335907 ILVSHJSHCRVCAJ-JYFHCDHNSA-N 440.430 4.459 0 1 IIAF COC(=O)c1ccc(COc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)o1 587405237 VCGKJARUUIKWOX-OAQYLSRUSA-N 437.448 4.251 0 1 IIAF CC(=O)N1Cc2sc(N)c([C@]3(c4ccc(C)cc4)CC(=O)c4cc(C)cc(N)c4O3)c2C1 587414138 KOZQNSWXLXPHNQ-RUZDIDTESA-N 447.560 4.300 0 1 IIAF O=C(NC1CC1)c1cc(F)c(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(F)c1 587657842 AWOXDGMJEYUDAN-UHFFFAOYSA-N 435.405 4.362 0 1 IIAF COc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1O[C@@H](C)C(=O)O 587789269 BYEXCCVPUDVNJO-DDBGAENHSA-N 438.293 4.072 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3(CCNCC3)Oc3ccccc32)N1 587797903 SPVAPPROOLRXMK-JLCFBVMHSA-N 431.349 4.271 0 1 IIAF O=Cc1cc2sc([C@@H]3N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2s1 962631548 IJZDRRXEZOUQNI-MLGOLLRUSA-N 427.425 4.362 0 1 IIAF CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)cc(Cl)c1O 962701312 QSCFIGKIMMEWCD-GOEBONIOSA-N 433.785 4.291 0 1 IIAF CCN(CC)CCC[C@H](C)N=c1cc[nH]c2c(=N[C@@H](C)CCCN(CC)CC)cc[nH]c12 1857620563 NIAFQXMOBMHTFB-VXKWHMMOSA-N 442.696 4.318 0 1 IIAF Cc1cc(C)nc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 95567531 KVAULTFFBLIHRT-UHFFFAOYSA-N 429.899 4.285 0 3 IIAF COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4ccc(OC)cc4)CC3)C2)cc1 3956372 CAQKDKYAMHICMV-UHFFFAOYSA-N 437.540 4.254 0 1 IIAF COc1ccc(CN2C(=O)[C@@H](CCOc3ccccc3CC(=O)O)Oc3ccccc32)cc1 12358467 OSEYLQQZVRYLDK-XMMPIXPASA-N 447.487 4.086 0 1 IIAF N=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccc(C(F)(F)F)cc1)c1ccccn1 13816160 RDKPIVNTLCLZFP-LJQANCHMSA-N 430.478 4.092 0 1 IIAF COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@]1(C)CC[C@@H]3C(C)(C)OC(=O)C=C[C@]3(C)[C@H]1C2 14823957 IAPFNCDIAZGJJT-RQIRMCCVSA-N 440.536 4.068 0 1 IIAF biogenic O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccc3ccccc3c2O1 26028482 VFKQPDBDZNBCKD-FQEVSTJZSA-N 436.552 4.059 0 1 IIAF CCCC[C@H](CC)C(=O)Nc1ccc2cnn(Cc3ccc(-c4nnn[nH]4)cc3OC)c2c1 26484461 ICXZQEBOVRHGRL-INIZCTEOSA-N 447.543 4.428 0 1 IIAF Cc1cccc(C)c1Nc1ncc(-c2ccc(OCCN3CCOCC3)cc2)n2cncc12 28642458 RCDKTEIYEZIQCO-UHFFFAOYSA-N 443.551 4.468 0 1 IIAF CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@H]12 40499311 DARRTMRRTYBDPU-BUKOTYMZSA-N 438.564 4.404 0 1 IIAF COCCSc1ncnc2c1cnn2-c1ncnc2sc3c(c12)-c1ccccc1CC3 40879316 YHVDNGPJFNSAKN-UHFFFAOYSA-N 446.561 4.324 0 1 IIAF C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1OC(=O)[C@@H](C)CC 100829852 OQNKRWQPITVLBZ-HQJXDUOWSA-N 428.481 4.472 0 1 IIAF endogenous,in-man Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(COc3ccccc3)cc2)c1 114078923 LNIQFEDZTVICMH-UHFFFAOYSA-N 441.535 4.034 0 1 IIAF O=C(c1nc2ccccc2[nH]1)N1CC(c2nccnc2-c2cccc(OC(F)(F)F)c2)C1 145731351 SIKKBWWIIMWRKB-UHFFFAOYSA-N 439.397 4.158 0 1 IIAF COC(=O)[C@@H]1[C@@H](c2ccc(C=C(Br)Br)cc2)C[C@@H]2CC[C@H]1N2 169300804 AEYFRZGFXCIRPL-DSJMHWKBSA-N 429.152 4.172 0 1 IIAF CC(C)(C)OCc1cccc(-c2cc(NC(=O)[C@H]3CCC(=O)NC3)nn2-c2ccccc2)c1 169707257 CQMGJGVUDKJVSA-FQEVSTJZSA-N 446.551 4.319 0 1 IIAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncc(OC4CCCC4)cc3F)C2)cc1 169709215 ITRFOZUWBALARK-HRAATJIYSA-N 427.520 4.397 0 1 IIAF CC(=O)OC[C@@]12CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]3C(=CC[C@@H]21)CO[C@H]3O 261118524 JEKWLYYGSPKXIZ-LRCDHIBVSA-N 446.628 4.461 0 1 IIAF Cc1cc2[nH]c(C3CCN(CCn4c(=O)ccc5ncc(F)cc54)CC3)nc2cc1Cl 299826370 HAQKLGJJQPPHIQ-UHFFFAOYSA-N 439.922 4.253 0 1 IIAF CCN(C)c1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 299875900 DRROAMXDQYDGDM-ZXUOCUECSA-N 437.544 4.308 0 1 IIAF COC(=O)c1ccc2nc(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)[nH]c2c1 586931206 NVFCERPKGKZZAB-UHFFFAOYSA-N 435.505 4.150 0 1 IIAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(F)cc(C(=O)O)c3[nH]2)c1 587049605 RVBVLHVCMAPYMA-SREVYHEPSA-N 444.850 4.444 0 1 IIAF Fc1ccc(Br)c(-c2nnc(CCc3nc4cc5cn[nH]c5cc4[nH]3)o2)c1 587158552 ZYIUHFFXORASLV-UHFFFAOYSA-N 427.237 4.176 0 1 IIAF COC(=O)c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1OC 587165657 ABHBTMKAIBPBNX-UHFFFAOYSA-N 436.468 4.464 0 1 IIAF COc1cc2c3c(c1)O[C@@H](c1c(F)cc(I)cc1F)[C@@H](C2)C3=O 587426646 DROWQOXKVCZGRX-DYZYQPBXSA-N 428.172 4.067 0 1 IIAF CCOC(=O)C(=O)C[C@@]1(c2ccc3ccccc3c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439595 BTHANSLSLHEVOF-IBVKSMDESA-N 430.456 4.014 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1ccc3c(c1)CCN(C(=O)C(F)(F)F)C3)CC2=O 587462715 ROXRVKKUJBBRDT-HXUWFJFHSA-N 433.426 4.498 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OC(F)(F)C(=O)O)c2)N1 587718805 JWBUYAPOVCDDOH-ABKXIKBNSA-N 430.220 4.268 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1c(OC(F)(F)F)cccc12 587719266 KXTJDKCBEMNYEZ-RBHXEPJQSA-N 445.210 4.217 0 1 IIAF COC(=O)[C@@]1(c2cn(C)c3ccccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587754450 DMJILRNDPUQDBH-XUSGNXJCSA-N 431.305 4.031 0 1 IIAF CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2N1CC(=O)O 587764770 BFARCXJPJXLWAJ-QKVFXAPYSA-N 431.305 4.174 0 1 IIAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587800818 ZOAYVPDYQQBMAQ-ASSNKEHSSA-N 434.305 4.154 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N3CCC(O)CC3)s2)N1 587849642 UWUBXMZRJWRSHJ-JEOXALJRSA-N 425.367 4.234 0 1 IIAF C[C@H]1C[C@@H](C)N(Cc2ccccc2)C[C@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962976826 OOWCSDULHMKSNW-OEDDDKJZSA-N 434.914 4.343 0 1 IIAF CCOC(=O)CC[C@]1(c2ccc(SC)cc2Cl)NCCc2nc3ccccn3c21 962985576 PWXBXYIDIHHJES-JOCHJYFZSA-N 429.973 4.442 0 1 IIAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cc(F)cc3c2OCOC3)N1 963185038 KAFIOXISFQNFMZ-XJKSGUPXSA-N 431.769 4.053 0 1 IIAF O=C1C[C@H](c2ccco2)C[C@]2(C1)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963187338 CYLXGCVJXHLTHQ-NXPJVHOHSA-N 427.806 4.283 0 1 IIAF Cc1cc2c(cc1C)[n+](Cc1c3c(cc4c1OCC4)OCC3)cn2CC(=O)c1ccccc1 1772582645 ABBBRZJRQPQMHI-UHFFFAOYSA-N 439.535 4.347 0 1 IIAF Cc1nc(Nc2ccc(OCCCO[N+](=O)[O-])cc2)c2c(C)nn(-c3ccccc3)c2n1 1772653598 YHPBKOJGWFWSFK-UHFFFAOYSA-N 434.456 4.153 0 1 IIAF COc1ccccc1NC(=O)COc1cc(-c2nc(O)c3ccccc3n2)ccc1OC 1857584623 BGVAIAJXSZGFMH-UHFFFAOYSA-N 431.448 4.037 0 1 IIAF C[C@@H](N=c1[nH]c(-c2cccc(C(F)(F)F)n2)nc(=N[C@H](C)C2CC2)[nH]1)c1cccc(F)c1 1857766971 JYVZJECTMOHVFX-CHWSQXEVSA-N 446.452 4.319 0 1 IIAF CN(Cc1c(C(=O)N(C)Cc2ccccc2)nc2ccccn12)C[C@@H]1Cc2ccccc2O1 20907753 AGDLWWNRAZSBRT-QFIPXVFZSA-N 440.547 4.042 0 3 IIAF COc1c(C2=COc3cc4c(cc3[C@H]2O)C[C@@H](O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2 3979013 SAULPBKVTBPTAH-DHIUTWEWSA-N 436.504 4.421 0 1 IIAF biogenic,in-vitro COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)cc1F 4207591 BDDGEBKFQGLSMN-PKOBYXMFSA-N 425.287 4.377 0 1 IIAF O=C1CCCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927474 QCSMZUDZLGLVEL-JOCHJYFZSA-N 442.550 4.448 0 1 IIAF CCCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 28525146 WPAJQJODTKDYCN-BYDLNXCSSA-N 446.540 4.254 0 1 IIAF O=c1cnn(-c2ccc(Oc3ccc4cc(Br)ccc4c3)c(Cl)c2)c(=O)[nH]1 29550170 KMPNNWNMUWPGSX-UHFFFAOYSA-N 444.672 4.282 0 1 IIAF CC(C)(C)c1ccc(-c2noc(C(=O)NCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 40895620 KCMUQTLOGCFDRB-UHFFFAOYSA-N 446.429 4.421 0 1 IIAF CCCCC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1 45255569 FWERABPXCIEUKX-LJQANCHMSA-N 449.526 4.423 0 1 IIAF C[C@@H]1CCCN1CCN1CCc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2C1=O 59114798 SPKOQCHHYOCMGR-HXUWFJFHSA-N 431.580 4.072 0 1 IIAF COc1cccc(-c2cc(C(=O)Nc3cc4ccc(O)c(OC)c4oc3=O)ccc2OC)c1 72172268 GPGAOIVCLSLXIM-UHFFFAOYSA-N 447.443 4.444 0 1 IIAF CCc1ccc([C@@H]2C[C@@H](OC(=O)Nc3ccccc3)CN(C(=O)N3CCOCC3)C2)cc1 149698583 SPOGVGYDCOOOPI-FYYLOGMGSA-N 437.540 4.108 0 1 IIAF CC(C)(C)COCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707228 HTWCMAUZTMOBJK-FQEVSTJZSA-N 446.551 4.177 0 1 IIAF COc1ccc(OC)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 199821746 AFXUMLYQUOZJJG-UHFFFAOYSA-N 446.555 4.184 0 1 IIAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cncc(Br)c2[nH]1 586935306 DLPYWINJMMYILG-CQSZACIVSA-N 443.754 4.049 0 1 IIAF N[C@H](Cc1cccc(Br)c1)c1nc2c(Cl)c(Br)cnc2[nH]1 586985065 YBAASECSKZFDQY-SNVBAGLBSA-N 430.531 4.379 0 1 IIAF O=S(=O)(Nc1ccsc1-c1nc2cc3c(cc2[nH]1)OCCO3)c1ccc(F)cc1 587170679 UGEYIVSSKDYYQQ-UHFFFAOYSA-N 431.470 4.003 0 1 IIAF COc1cccc(C(=O)[C@@]2(c3cccc(OC)c3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587442162 KGOXEBWVESIJOD-RLWLMLJZSA-N 430.456 4.238 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(C(F)(F)F)cc12 587544048 DJQGDNRXWBMIMJ-UWJYYQICSA-N 427.334 4.220 0 1 IIAF Cc1cnc(O)n1-c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587575204 DOHJXOKCBQYVJM-OFVILXPXSA-N 428.444 4.469 0 1 IIAF CCOC(=O)CC[C@]1(c2cccc(C=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599377 XCRWRZLHSBYMAG-JYFHCDHNSA-N 446.455 4.405 0 1 IIAF COc1ccc(CNC(=O)C[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587757940 VOADAKAEFQOJOH-YEJXKQKISA-N 435.337 4.053 0 1 IIAF COc1ccc2cc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)n(C)c2c1 587765229 BXFLIDGMEZTQRN-PRWKNARSSA-N 431.305 4.072 0 1 IIAF COCCOCCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587792947 MDJSQMPIESWMEV-SPLOXXLWSA-N 438.337 4.254 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(C(=O)CCc4ccccc4)nc3c2)cc1 587954453 VPFDWAOSVYRVTG-UHFFFAOYSA-N 435.505 4.188 0 1 IIAF C[C@]1(Cc2nc(-c3cccnc3)no2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962950339 GHSRMAQNMRDSDO-OAQYLSRUSA-N 444.457 4.260 0 1 IIAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cc(Br)c(F)cc2F)N1 962951264 FTLGHEFUCMIPEK-SWLSCSKDSA-N 438.602 4.347 0 1 IIAF CN1CCc2c(Br)cccc2[C@]1(CNC(=O)OC(C)(C)C)c1ccc(O)cc1 963289299 LYNSAOYSVUPGAJ-QFIPXVFZSA-N 447.373 4.411 0 1 IIAF CC(C)=CCc1cccc2c1NC(=O)[C@@]21C[C@@]23CN4[C@@H](C)CCC[C@@]4(C[C@H]2C1(C)C)C(=O)N3 2356719098 OFVLVORZFFTHHV-UKIQBRPVSA-N 447.623 4.317 0 1 IIAF CC(C)CCCCCCCCCC[C@]1(O)C=C[C@H]2N(CCCCNC(=N)N)CCCN21 2356814364 CAPYVVOZSIZPHT-ZCYQVOJMSA-N 435.701 4.399 0 1 IIAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4055394 PKSYAEXNUYCFEE-MHXAIHSWSA-N 442.943 4.250 0 1 IIAF C[C@H](CNc1ccc(CC(=O)Nc2nccs2)cc1)NC[C@H](O)c1cccc(Cl)c1 13472202 XFJQPNTUWJJACN-QRWLVFNGSA-N 444.988 4.101 0 1 IIAF COc1ccc2[nH]c([S@@](=O)Cc3nccc(N4CCCCC4)c3Br)nc2c1 26146989 DDSMLGAVXJGVGA-HHHXNRCGSA-N 449.374 4.027 0 1 IIAF CCCCC[C@H](O)/C=C/[C@H]1[C@H](SC[C@@H](C)O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC 27989982 GJDCLEKEHAGYTF-LJQQZIMTSA-N 440.646 4.461 0 1 IIAF COc1ccc2nc(-c3noc(C4CCN(C(=O)CCC(F)(F)F)CC4)n3)sc2c1 73198675 MDFQKZXRTVTODM-UHFFFAOYSA-N 440.447 4.403 0 1 IIAF O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CCN([C@@H]3CCCNC3)C2)c2ccccc21 73219258 YVMHHVZDNUCECN-CLOONOSVSA-N 434.971 4.177 0 1 IIAF O=C(NCc1ccco1)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081294 WRWVTWAGXQNQIZ-FQEVSTJZSA-N 429.476 4.256 0 1 IIAF O=C(O)C[C@](O)(C[C@@H](O)CCCCC[C@H]1c2ccccc2-c2cc(Cl)ccc21)C(=O)O 95553969 NWMCGXXCROFMNW-READRUSDSA-N 446.927 4.444 0 1 IIAF O=C1[C@H]([C@H](O)c2ccc3c(c2)OCCO3)Cc2ccccc2N1C/C=C/c1ccccc1 103295584 AVDKOLSIDPXSHE-FQSICDASSA-N 427.500 4.410 0 1 IIAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccncc3)cc12 117765212 JPLLCRNRSHLGBN-DEOSSOPVSA-N 425.423 4.039 0 1 IIAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCc4ncccn4)cc3)oc2c1 168859900 UOQARLCNIXBRFD-HNNXBMFYSA-N 427.464 4.114 0 1 IIAF O=C1c2nnc(-c3cccnc3)n2C[C@@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 219212117 AKPHKNAJVQQHMO-INIZCTEOSA-N 447.848 4.447 0 1 IIAF C[C@@H](c1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1)C(F)(F)F 220735266 CONURMHQMUEEDI-NSHDSACASA-N 429.537 4.361 0 1 IIAF CCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCOCC3)c2n1 223685378 XEQUNIUZQRDLMG-UHFFFAOYSA-N 445.527 4.159 0 1 IIAF O=[S@@](Cc1nc2nc(Br)c[nH]c-2n1)C(c1ccccc1)c1ccccc1 586959178 JERBEINKYVDRPL-SANMLTNESA-N 427.327 4.105 0 1 IIAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(F)cc4[nH]2)cn3C2CC2)CC1 587173036 RHRUHPUGEIVHED-UHFFFAOYSA-N 449.505 4.300 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(OC(F)(F)F)cc12 587557725 SOWQBHQNPPJDRT-DYESRHJHSA-N 443.333 4.100 0 1 IIAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cncc(I)c1 587567955 GDIGJIZVTUCGMC-LPHOPBHVSA-N 445.212 4.095 0 1 IIAF Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(Cl)nc12 587702130 DCCSDKFFHJCYGT-MGPLVRAMSA-N 436.712 4.182 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1c(C(F)(F)F)cccc12 587710813 FIGICCDZPMAKSR-WNWIJWBNSA-N 429.211 4.337 0 1 IIAF COCCOCCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587792944 MDJSQMPIESWMEV-LHSJRXKWSA-N 438.337 4.254 0 1 IIAF O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1 653724593 GVNDNPHFZXUQIN-UHFFFAOYSA-N 432.524 4.016 0 1 IIAF COc1cc(-c2ccc[nH]2)[nH]c1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174995 GOCPCSKGWIJAJC-WBVHZDCISA-N 439.821 4.379 0 1 IIAF Cc1ccc([C@]2(c3cccc(CN4CCOCC4)c3)NCCc3ccc(O)cc32)cc1C 963341951 OZAQTGSRVUEWPN-NDEPHWFRSA-N 428.576 4.279 0 1 IIAF O=C(NC[C@H]1CC[C@H](CN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccco1 1772622240 UXEHMYRJTUKZNV-WGSAOQKQSA-N 438.597 4.248 0 1 IIAF CN1CCC(Cn2nc(-c3ccc4cc(OCC5CC5)ccc4c3)c3c(N)ncnc32)CC1 1857611677 OMIGQQMOKATBDK-UHFFFAOYSA-N 442.567 4.359 0 1 IIAF COc1ccc2c(OCc3nnc4sc(-c5cc6ccccc6n5C)nn34)ccnc2c1 1857768134 XGHGJUSIVWQXDP-UHFFFAOYSA-N 442.504 4.480 0 1 IIAF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H]2CCc3ccccc32)[nH]1)C1CC1 1857771268 SNCVLWHFGQJUFT-DYVFJYSZSA-N 440.473 4.106 0 1 IIAF CC(C)(O)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)CNCC3)c1 1911574034 HURWGVYHBHPDHL-UHFFFAOYSA-N 431.532 4.433 0 1 IIAF COc1cc(Cn2c3ccc(NC(=O)C[C@H](C)C(F)(F)F)cc3c(=O)n2C)ccc1F 61906246 CBVBBWCUTHGRNV-LBPRGKRZSA-N 439.409 4.063 0 3 IIAF Cc1nn(-c2ccccc2)c(OC[C@@H](O)CN(C(C)C)C(C)C)c1C(=O)c1ccccc1 13555938 LYFQOGBMXIPPKQ-QHCPKHFHSA-N 435.568 4.270 0 1 IIAF CS[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 27553582 CUNTZNNJKRZTOG-YLHUOLQBSA-N 440.552 4.126 0 1 IIAF O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SC[C@H](O)CO 28362882 YUVZCMYPWWPUEK-LLVKDONJSA-N 445.846 4.018 0 1 IIAF CC(C)c1ccc2c(c1CCC(=O)O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C2 28768880 GNFABGNHHHWVSP-KRWDZBQOSA-N 435.973 4.316 0 1 IIAF CN1CCN(C(=O)c2ccc3c(c2)Oc2ccc(Cl)cc2[C@@]3(O)c2ccccc2)CC1 45388107 NXHIOXALDFDGII-RUZDIDTESA-N 434.923 4.118 0 1 IIAF CCCC[C@@H](C(=O)COC(=O)c1c(C)cccc1C)n1cc(C2(N)CCCCC2)nn1 70463257 VFBVDOGXZVAKCA-IBGZPJMESA-N 426.561 4.170 0 1 IIAF CCCCc1nc(Cl)c([C@H]2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)n1C 72113664 ABODDJXRJVSGMA-MRXNPFEDSA-N 448.951 4.140 0 1 IIAF Cc1ccc([C@H]2Oc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1 72119919 BZTYLVNAMCOAAZ-XMMPIXPASA-N 439.471 4.078 0 1 IIAF O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2cccc(C(F)(F)F)c2)cs1 82193443 HQVZIFIDBOTTTF-RDJZCZTQSA-N 425.476 4.093 0 1 IIAF COc1cc(/C=C/C(=O)Nc2ccccc2N)ccc1OCC(=O)Nc1cccc(F)c1 96938641 KTLWTRIEQKSHEP-ZRDIBKRKSA-N 435.455 4.086 0 1 IIAF COc1cc2c(Nc3cccc(Cl)c3C)ncnc2cc1OC[C@H]1CN(C)CCO1 114821269 UJXWYUXIWOTHIU-OAHLLOKOSA-N 428.920 4.053 0 1 IIAF COc1ccc(C(=O)N2C[C@H]3CN(c4nc5ccc(Cl)cc5s4)C[C@H]3C2)c(OC)c1 116824720 HVCAOBUVVPALEM-OKILXGFUSA-N 443.956 4.175 0 1 IIAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@@H](O4)[C@H]3c3nc4ccc(F)cc4[nH]3)ccnc2N1 150323277 LPPZWXHIMYOQLB-FDFHNCONSA-N 428.423 4.416 0 1 IIAF CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3ncc(C)s3)nc21 168546379 CVJSZBHQUCDKPO-UHFFFAOYSA-N 435.557 4.218 0 1 IIAF Cc1nn(Cc2ccc(NC(=O)c3c(C)c4ccccc4n3C)cc2)c(C)c1CC(=O)O 169703179 KMFSCCMXQLQRFE-UHFFFAOYSA-N 430.508 4.228 0 1 IIAF CCOCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 204167497 UEQFXSRKEVOHTE-UHFFFAOYSA-N 433.512 4.222 0 1 IIAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc4cnccc4n3)c2)CC1 210630440 OKQAMNCUTQYGMI-UHFFFAOYSA-N 445.567 4.009 0 1 IIAF CCOc1ccc(C)nc1C(=O)N1[C@H]2CC[C@H]1[C@H](COc1ccc(C(F)(F)F)cn1)C2 226083315 PDIIAZWKWPJDTA-XIRDDKMYSA-N 435.446 4.275 0 1 IIAF O=C(N[C@@H]1CCc2ccccc21)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 299878938 JZAUBMAYGKHRGY-MZYLBHOOSA-N 436.552 4.263 0 1 IIAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 586940803 GMUWXPHHLBGGIT-BUHFOSPRSA-N 431.517 4.193 0 1 IIAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(Br)ncc2[nH]1 587000573 CGIGKCCMBDJGAZ-NSHDSACASA-N 435.123 4.207 0 1 IIAF CCC(=O)Nc1ccccc1[C@@]1(C(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340549 WBIIHLYXKJFBFS-WIOPSUGQSA-N 449.434 4.219 0 1 IIAF COc1cc2c3c(c1)O[C@](Cc1cnccn1)(c1ccc(C(F)(F)F)cc1)[C@@H](C2)C3=O 587424102 XETUMJJGMMCJHU-PGRDOPGGSA-N 426.394 4.390 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c(C(=O)O)cccc21 587492722 YHRRMZSAPOMZGQ-AREMUKBSSA-N 428.440 4.496 0 1 IIAF Cc1nc(N)sc1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611762 JNDWZVSRBVQTBD-NTKDMRAZSA-N 430.485 4.645 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)ncc2O)N1 587678000 BYIYCSOQIDKHTE-BCTVWOGZSA-N 430.115 4.249 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCn3ccnc3)c2)N1 587751842 BDRRNZKOKPQWLD-LHSJRXKWSA-N 430.321 4.487 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3c2cnn3-c2ccccn2)N1 587756374 DGQABTWLNDFGLR-LRTDBIEQSA-N 427.321 4.283 0 1 IIAF Cc1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(=O)n(-c2ccccc2)n1C 587772796 WYQNOMITMZJEAE-YUNKPMOVSA-N 430.321 4.010 0 1 IIAF Cc1cc([C@]2(c3ccc(Br)cc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)ccn1 963023110 ICYRVYGAYHAASV-GYCJOSAFSA-N 448.364 4.498 0 1 IIAF CNC(=O)c1cc([C@@]2(c3ccc(F)cc3F)c3ccc(F)cc3C[C@H]3CCCN32)c[nH]1 963107721 SMYSQYNADZRNSV-KOSHJBKYSA-N 425.454 4.104 0 1 IIAF COc1ccc([C@@]2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccccc3)=NO2)cc1O 1772587662 NQFTVIXGROHZEQ-RUZDIDTESA-N 435.476 4.495 0 1 IIAF C[C@H](O)C(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772587776 VXVROJLTKICIPX-UAVUOLJFSA-N 426.532 4.060 0 1 IIAF COc1ccc(C(=O)NCCCCCCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1 1772634207 WVXRQQIZHCDVFH-UHFFFAOYSA-N 436.508 4.429 0 1 IIAF COc1ccc(NC(=O)c2ccc(F)cc2)cc1CN1CCC(C(=O)NC(C)(C)C)CC1 1772652632 CTWDLNAUIDFXSL-UHFFFAOYSA-N 441.547 4.213 0 1 IIAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@H](CCC(C)=CC[C@@H]3OC(=O)C=C3C)[C@](C)(O)C[C@H](O)[C@H]21 2356605309 AXGMJVVDWMSLFF-FIUPMTOWSA-N 448.600 4.092 0 1 IIAF COc1ccc([C@@H]2OC[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4C)OC[C@H]23)cc1OC 2356639340 NAYZFNHRASGLRI-DODAUVCRSA-N 430.497 4.113 0 1 IIAF CC(=CC[C@@H]1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)[C@H]2[C@@H](O)C[C@@]1(C)O 2356746736 NKTJDMMVKWZHED-OMJPCCCUSA-N 434.573 4.004 0 1 IIAF COc1ccc(Cc2cccc3c2C[C@H](C(=O)O)N(C(=O)N(C)c2ccccc2)C3)cc1 3796595 PISLUHJLLQDJGY-XMMPIXPASA-N 430.504 4.354 0 1 IIAF Cc1sc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@H]2C3)c(C(N)=O)c1-c1ccc(C(C)C)cc1 13139623 ZDOJDOMDUGTWHV-ISARSNTHSA-N 438.549 4.407 0 1 IIAF CCCn1nc(C2CC2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13760997 ZHPBUKZFPNASJH-UHFFFAOYSA-N 428.496 4.307 0 1 IIAF COc1ccc([C@@H]2c3cc(OC)ccc3[C@@H](c3ccc4c(c3)OCO4)N2CC(=O)O)cc1 29411006 RVYMZVMEZQKWSA-JWQCQUIFSA-N 433.460 4.012 0 1 IIAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(N)CC4)cc2)CC3)cc1 40865519 HBOGJEGPNNIKSN-UHFFFAOYSA-N 442.441 4.050 0 1 IIAF COc1ccc(Nc2nc(Br)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1 43021335 WKFBQUBJJKWBIJ-MRVPVSSYSA-N 433.228 4.143 0 1 IIAF COc1ccc(-n2nccc2[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C(C)C)cc1 45290220 BKQPXSDZRWKTSV-SFHVURJKSA-N 425.963 4.271 0 1 IIAF O=C(Cc1cccc(Cl)c1)N1CCc2cc3nccc(N4CCN5CCC[C@H]5C4)c3cc21 45321781 CFIOKEDHDZOKDR-NRFANRHFSA-N 446.982 4.304 0 1 IIAF CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(OCC(F)(F)F)cc2)c1)C(=O)O 58583910 LINHEVZRURVOMN-HNNXBMFYSA-N 439.430 4.220 0 1 IIAF CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3O)C[C@H](C(C)(C)O)O4)c(=O)c2c1O 59728877 SJURKDVGGXRZLU-HXUWFJFHSA-N 438.476 4.160 0 1 IIAF biogenic Cc1c(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c(C)c1C 73220032 IHMRGNDAMHSEDR-UHFFFAOYSA-N 434.646 4.468 0 1 IIAF O=C1CCCN1CCCn1c(-c2ccoc2)nc2c(NCCCc3ccccc3)ncnc21 82179904 HSPZNNGPOXSLBH-UHFFFAOYSA-N 444.539 4.144 0 1 IIAF COc1ccc(-c2nc3c(NCCc4ccccc4F)ncnc3n2C[C@@H]2CCCO2)cc1 82180585 CLBZRASCNOYBPO-FQEVSTJZSA-N 447.514 4.475 0 1 IIAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1cn[nH]c1)c1ccc(C(C)(C)C)cc1 95596556 UMDSKLMKCCOHGP-OAQYLSRUSA-N 433.556 4.405 0 1 IIAF Cc1c(Oc2ccccc2Cl)ncnc1O[C@@H]1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)C1CC1 103231400 KCQDKJGXIVQJDK-ZSHCYNCHSA-N 449.960 4.097 0 1 IIAF O=C1[C@H]([C@@H](O)c2ccc3c(c2)OCCO3)Cc2ccccc2N1C/C=C/c1ccccc1 103295593 AVDKOLSIDPXSHE-ISIPHYQTSA-N 427.500 4.410 0 1 IIAF Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccc(F)c4)c3F)c2c1 113511064 SUSRCYCBZUMIDB-UHFFFAOYSA-N 445.422 4.320 0 1 IIAF O=C(N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)C1CCOCC1 167234226 QGWCKOWYCARHDQ-QHCPKHFHSA-N 446.551 4.108 0 1 IIAF Cc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@H](c3ccc(C)cc3)N2C(=O)CN2CCOCC2)cc1 169362996 MQGDRRHZWVJFFK-KZHJIPFUSA-N 434.580 4.102 0 1 IIAF COC1CCC2(CC1)Cc1ccc(CCc3ccccc3)cc1[C@@]21N=C(N)N(C(C)C)C1=O 169700409 ARUGRUXCLJYOIX-ZSLIBPKHSA-N 445.607 4.364 0 1 IIAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ncc(Cl)cc1Cl 220246932 XJJAFLCLPIFLGE-UHFFFAOYSA-N 443.337 4.176 0 1 IIAF COc1ccc2c(c1)[C@]1(N=C(N)N3[C@H](C(F)(F)F)CCC[C@H]31)C1(CCC(OC)CC1)C2 261108270 HSZTWTGIEKWAAA-CEUYLCLJSA-N 437.506 4.136 0 1 IIAF Cc1nn(C(C)C)c2c1[C@@H](c1ccc(F)cc1F)N(c1cc(C)c3nnc(C)n3c1)C2=O 261114325 IMYHVLQAXUTNRG-HXUWFJFHSA-N 436.466 4.460 0 1 IIAF COc1ccc(-c2nc(CCS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cn1 299820579 HVLDPCOVFFAPSH-UHFFFAOYSA-N 445.953 4.432 0 1 IIAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 299886818 XUYXOBNCLOSQNT-JAXLGGSGSA-N 440.952 4.213 0 1 IIAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c2c1 587022489 ZOXUTHUMHRHAPJ-UHFFFAOYSA-N 426.567 4.308 0 1 IIAF CC1=C(c2ccc3nc([C@@H](NC(=O)OC(C)(C)C)C4CCCC4)[nH]c3c2)NNC(=O)C1 587227172 WAGUIAVBEDEIIF-FQEVSTJZSA-N 425.533 4.074 0 1 IIAF O=C1C[C@]2(C[C@@H](Cc3ccccc3)N1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587350128 WUEUIYCTOFYJPF-OXTYCOSGSA-N 431.463 4.150 0 1 IIAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2cc(C(=O)O)ccc21 587491913 XGQLVRWDRCQDKE-AREMUKBSSA-N 428.440 4.496 0 1 IIAF COc1ccc(Br)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587539095 HOSPBNWOBICILA-JXFKEZNVSA-N 428.238 4.261 0 1 IIAF CC(C)(C)OC(=O)N1CC2(CC([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)C2)C1 587594175 LXEBVFKMIBUKOC-DENIHFKCSA-N 437.492 4.370 0 1 IIAF COc1cc(OC)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C(C)=O 587597663 ZONQCWKORBPWST-WIOPSUGQSA-N 434.444 4.489 0 1 IIAF CC(C)(C)OC(=O)N1CC[C@H](c2cccc(F)c2)[C@@]2(C1)NCCc1nc3ccccn3c12 962990694 SORDWMGZXTWPLE-KBMIEXCESA-N 436.531 4.239 0 1 IIAF COc1ccc2c(c1OC)[C@H](c1cccnc1OC(C)C)N(C(=O)c1ccccc1N)CC2 963162765 ZAGRKKUTWOZWGP-QHCPKHFHSA-N 447.535 4.256 0 1 IIAF CO[C@H]1CCC[C@@H](c2cnc(N)c(-c3ccc(C(=O)NCc4ccccc4)c(F)c3)n2)C1 1772569962 YDUSAPZUOUJGNM-MJGOQNOKSA-N 434.515 4.468 0 1 IIAF Cc1nn(-c2ccccc2)c2c1[C@H](/C=C/c1ccc(Br)cc1)CS(=O)(=O)O2 1857544478 CETWSSTVDYTNSN-OJXHRBAXSA-N 445.338 4.462 0 1 IIAF COc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1 1857547545 CICZGTVNSVVRFC-UHFFFAOYSA-N 444.443 4.071 0 1 IIAF O=C(NC[C@]1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12 1857586817 YUUZNBBYSFHHNS-RBZFPXEDSA-N 441.881 4.107 0 1 IIAF O=C(CN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 1857649182 FDSBLWKKDJSSNF-UHFFFAOYSA-N 447.510 4.255 0 1 IIAF CC(C)(C)OC(=O)NCc1nnc([C@@H](C(=O)OCc2ccccc2)c2ccccc2)s1 36379052 FTOFFADWVLMPQR-IBGZPJMESA-N 439.537 4.438 0 3 IIAF COc1c([C@H]2COc3cc4c(cc3C2=O)C[C@H](O)C(C)(C)O4)ccc2c1CCC(C)(C)O2 3197608 NMWLIIRACAPWHT-GCJKJVERSA-N 438.520 4.232 0 1 IIAF biogenic,in-vitro CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)Nc4ccc(F)cc4C)c32)cc1 8604369 UMQJDBUKWDRKNL-UHFFFAOYSA-N 432.499 4.453 0 1 IIAF O=C(O)CC[C@H](C[P@@](=O)(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O 13470270 NABFGFPVXGGGSD-SECBINFHSA-N 436.241 4.060 0 1 IIAF O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1 13673902 XYFAADCQOGUWOC-UHFFFAOYSA-N 431.414 4.415 0 1 IIAF O=C(O)CCn1c2c(c3cc(NS(=O)(=O)c4ccc(F)cc4F)ccc31)CCCC2 28121859 SCTCMLVFKLHJCJ-UHFFFAOYSA-N 434.464 4.074 0 1 IIAF C/C=C/[C@@H](O)[C@H](C)C[C@@H](C)[C@H](OC(=O)CCC(=O)O)[C@@H](C)/C=C/C=C/C=C(\C)C(=O)O 36375384 VHBHOBSHJLAGMG-TVNNZLMDSA-N 436.545 4.142 0 1 IIAF CNc1nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2cc(OC)c(OC)cc12 82132094 WNVJFJJDWOVIDV-UHFFFAOYSA-N 447.461 4.034 0 1 IIAF C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccco1 82141857 IHZSOTKHMWMGOC-MAUKXSAKSA-N 434.496 4.386 0 1 IIAF Cc1ccc(S(=O)(=O)Nc2ccc(CNc3nc(N(C)C)nc4ccccc34)cc2)cc1 84619240 STHMNWOABBLGGQ-UHFFFAOYSA-N 447.564 4.417 0 1 IIAF OC[C@@H]1[C@H](c2ccc(/C=C/c3ccccc3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12 95874281 GNLMNZNOHRCWHM-DPEMOASXSA-N 440.591 4.072 0 1 IIAF C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2ccc(F)cc2)C1=O 96273477 PIMFYUQIXVVZRG-CRICUBBOSA-N 432.451 4.486 0 1 IIAF COc1cc2c(Nc3cccc(Cl)c3C)ncnc2cc1OC[C@@H]1CN(C)CCO1 114821267 UJXWYUXIWOTHIU-HNNXBMFYSA-N 428.920 4.053 0 1 IIAF CCCc1c(OCc2ccc(Oc3cccc(-c4nnn[nH]4)c3)nc2)ccc(C(C)=O)c1O 148061360 CKLHBXPMCQHQLM-UHFFFAOYSA-N 445.479 4.494 0 1 IIAF CC(C)n1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1=O 200512609 UUGKLNMQRWYVRO-UHFFFAOYSA-N 438.837 4.450 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(O)cc1 299878734 JPZHAXKUXRHTJU-XWAJMFIASA-N 439.508 4.331 0 1 IIAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299886459 XFBQSWPQPQYWHH-ZQBYOIRZSA-N 438.330 4.291 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@H]5C=CC[C@@H](C4)C5=O)[nH]c3c2)cc1 586889042 ZYTMPDOYCYTLPV-OWCLPIDISA-N 437.521 4.011 0 1 IIAF Clc1c(Br)cnc2[nH]c(-c3cnn4cccc(Br)c34)nc12 587007181 WKPBAOIFXWQXQH-UHFFFAOYSA-N 427.487 4.451 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(O)cc4Cl)[nH]c3c2)cc1 587055982 YBNUGIRWAHCGEV-UHFFFAOYSA-N 429.885 4.398 0 1 IIAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(Br)cc(C(=O)O)c4[nH]3)cc2N1 587124459 ABYRYIFXNSFNHS-KGFZYKRKSA-N 444.211 4.195 0 1 IIAF COc1cc(-c2nc3c(S)nc(S)nc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587144201 UUXZDDNPQFSRKM-UHFFFAOYSA-N 428.470 4.110 0 1 IIAF CCS(=O)(=O)c1ccc2nc(-c3ccccc3C(=O)c3ccc(OC)c(F)c3)[nH]c2c1 587145360 XMWKNTNZPHSLPI-UHFFFAOYSA-N 438.480 4.402 0 1 IIAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1 587202867 HYKUZPCZTKTBDR-UHFFFAOYSA-N 440.813 4.494 0 1 IIAF CCOC(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587240005 PTCIGKPNQVXTFT-PQNFPLSNSA-N 443.544 4.295 0 1 IIAF COC[C@]1(CCCCC2OCCO2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587354190 ABSQOSRGBRXVDI-UPVQGACJSA-N 430.472 4.209 0 1 IIAF CC[C@@]1(C2(C(=O)OC)CCOCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587357647 NVMUJSNCXLSNGX-HYBUGGRVSA-N 428.456 4.009 0 1 IIAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(I)c(Cl)nc1C)O2 587386355 JLUJBXVCLBBARV-KRWDZBQOSA-N 442.684 4.419 0 1 IIAF COc1cc2c3c(c1)O[C@](C)(c1cccc(NC(=O)[C@H]4CCCC[C@H]4C(=O)O)c1)[C@@H](C2)C3=O 587433786 WPFTVYNXUURKAH-GTPNXJITSA-N 449.503 4.188 0 1 IIAF CCCc1c(O)ccc2c1O[C@@H](c1cccn1S(=O)(=O)c1ccc(C)cc1)CC2=O 587484877 HVLXNDQQEWYNFK-JOCHJYFZSA-N 425.506 4.398 0 1 IIAF CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515843 WGCQEKOWBUJVCZ-DFBJGRDBSA-N 443.540 4.090 0 1 IIAF CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587594140 LIBHBPMPHYASLD-MPHOGZCYSA-N 425.481 4.370 0 1 IIAF Cc1[nH]c2cc(Cl)c(F)cc2c1N1C(=O)c2ccccc2N/C1=C/N1CCOCC1 587632164 QXIJZLIMNOGPIY-NDENLUEZSA-N 426.879 4.472 0 1 IIAF O=C(c1cc(Br)co1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653882 NKXUPWXLHBKSGY-UHFFFAOYSA-N 431.192 4.386 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cccc(Br)c12 587683925 PQLVIPGGWRPWAK-CQLKUDPESA-N 440.110 4.081 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCc3c2cnn3-c2ccccn2)N1 587756376 DGQABTWLNDFGLR-YEJXKQKISA-N 427.321 4.283 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc3cc4c(cc3nc2O)OCCO4)N1 587777279 GMNYDKSOYUMXKV-FVINQWEUSA-N 445.288 4.237 0 1 IIAF COc1ccc([C@@]2(CCC(=O)O)c3cc(OC)c(OC)cc3C[C@H](C)N2C)c(Cl)c1 962628203 OPFQZPNDTMMPDN-PSLXWICFSA-N 433.932 4.351 0 1 IIAF CCOC(=O)[C@H](CC)[C@@]1(c2cccc(Cl)c2)NCCc2ccc(C(=O)N(C)C)cc21 962926390 OHLUBUZCZKXNAY-GBXCKJPGSA-N 428.960 4.020 0 1 IIAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cnc(-c2ccccc2)o1 963132378 ATMNCGTWZKPSPW-OYHNWAKOSA-N 441.509 4.308 0 1 IIAF Brc1c(-c2nc3ccccc3c(=NCCN3CCCC3)[nH]2)[nH]c2ccccc12 1857747480 BBGPLCRNHHBWEY-UHFFFAOYSA-N 436.357 4.470 0 1 IIAF CS(=O)(=O)c1n[nH]c(-c2cccc3cc(Oc4ncccc4C(F)(F)F)ccc23)n1 1857752757 MSLRFADRWLEKAL-UHFFFAOYSA-N 434.399 4.235 0 1 IIAF CC1=C[C@H](CNC(=O)COc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 2356309137 CDQLZEUSKPOJPK-SGIRGMQISA-N 449.595 4.138 0 1 IIAF O=C(NCCN1CCCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 3044739 FCPXLODYSHSUOB-UHFFFAOYSA-N 431.462 4.021 0 1 IIAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccc(C(C)(C)C)cc2)N(C(=O)c2ccco2)C1 4546750 ZXTYBGGYBUTUMG-SFTDATJTSA-N 426.557 4.293 0 1 IIAF COc1ccc(C)cc1S(=O)(=O)NCCCCCNc1nc(-c2ccccn2)cs1 6716038 FSUDJWJZJUWTOD-UHFFFAOYSA-N 446.598 4.083 0 1 IIAF COc1cccc(-c2ccc(OCCN(C)CC(=O)O)c(C(=O)c3cccs3)c2)c1 28958295 HEENYGUXANAQQQ-UHFFFAOYSA-N 425.506 4.050 0 1 IIAF CCCCN(Cc1cccc(Cl)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 40406627 LFZSLJJHJDVWCW-QFIPXVFZSA-N 434.918 4.400 0 1 IIAF O=c1[nH]c2cccc(Oc3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)c2[nH]1 45364577 KWHOMFUVLSAEAZ-UHFFFAOYSA-N 449.410 4.468 0 1 IIAF CC(C)CNc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)[C@@H](c1ccccc1)CN2 82209608 CPJNVAXNHARVGM-HSZRJFAPSA-N 440.547 4.294 0 1 IIAF COc1cc(CCC(=O)[C@@H](CCO)C(=O)CCCCCCc2cccc(O)c2)ccc1O 85627131 HIKZYEUAVNGDIL-QFIPXVFZSA-N 442.552 4.369 0 1 IIAF biogenic,in-vitro C[C@H]1C[C@@H](c2ccncc2CC(=O)c2ccc(F)c(-c3ccccc3F)n2)C[C@@H](N)[C@H]1O 96177716 ZFQHPQRZYPQTAA-DSCPYAKFSA-N 437.490 4.049 0 1 IIAF Cn1c(-c2cn(-c3ccc(C(=O)O)cc3)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1 103258528 PSOABNHNKXPGIE-UHFFFAOYSA-N 440.438 4.234 0 1 IIAF CCCc1c(OCc2ccc(Oc3cc(-c4nnn[nH]4)ccn3)cc2)ccc(C(C)=O)c1O 148706984 RPAHYTMYVHVWCK-UHFFFAOYSA-N 445.479 4.494 0 1 IIAF CN1CC[C@H](Oc2ccc(CN3CC[C@@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)C1 169293163 ISEUXOPGKHVZKT-QUCCMNQESA-N 448.394 4.081 0 1 IIAF Cc1cncnc1-c1ccc(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 223651921 JGCPDCWKUGXVAG-UHFFFAOYSA-N 436.556 4.456 0 1 IIAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(N(C)C)cc1 299884010 SJGURFLMACIANC-ZRAIQLBTSA-N 440.540 4.158 0 1 IIAF COc1ccc2c(C)c(CCc3nc4ccnc(Br)c4[nH]3)c(=O)oc2c1C 586919005 WPQBUTLBTRLPFY-UHFFFAOYSA-N 428.286 4.237 0 1 IIAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(Br)nc3[nH]2)cc1 587041875 HFJWNBIAPCKSDS-AWEZNQCLSA-N 433.331 4.007 0 1 IIAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2c1 587088816 SBYHXYXKAGOGHP-CYBMUJFWSA-N 448.495 4.122 0 1 IIAF Nc1nnc(SC[C@@]2(C3CC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)s1 587376212 PCTZLRMQSQFFCE-UTKZUKDTSA-N 443.525 4.265 0 1 IIAF CCOC(=O)C[C@@]1(c2ccc(Br)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419938 VESRNVBJIVHXKR-IERDGZPVSA-N 431.282 4.054 0 1 IIAF COc1ccc([C@@H](O)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587440879 DEANXTVDHJBECS-LPPUWEFUSA-N 432.472 4.089 0 1 IIAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCOCc4ccccc4)[nH]c3c2)cc1 587566513 QIXNIJRXSQKHDD-UHFFFAOYSA-N 437.521 4.132 0 1 IIAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc2c3c(c1O)CCCN3CCC2 587586421 CEQOPBTWAMVXBG-QFQXNSOFSA-N 429.472 4.500 0 1 IIAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Br)ncc2O)N1 587678001 BYIYCSOQIDKHTE-PWJLMRLQSA-N 430.115 4.249 0 1 IIAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Nc2ccc3c(c2)OCO3)N1 587744250 RGXLOYRRHDTJGQ-GIPWTMENSA-N 435.293 4.095 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@H]2N3C(=O)OC(C)(C)C)N1 587773561 ZPUJIZQYXVXWGC-DRHCIJSISA-N 425.342 4.490 0 1 IIAF Clc1ncc(I)c2nc(COC/C=C\c3ccccc3)[nH]c12 587780880 KXUBKFLVCSWRSK-DAXSKMNVSA-N 425.657 4.446 0 1 IIAF CCOC(=O)CCC1(CCC(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587792722 CJWHPBDFAUXCPH-CYBMUJFWSA-N 444.341 4.004 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(=O)n3c4c(cccc24)CCC3)N1 587796040 ZOVIHXHKKGTLOJ-QKVFXAPYSA-N 427.317 4.473 0 1 IIAF COc1ccc([C@]2(C[C@@H](C)C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587812279 ZFTFUBHWIRVTJS-BHVCSQLQSA-N 436.321 4.485 0 1 IIAF CC(C)=CCC/C(C)=C/Cc1c(O)ccc([C@]2(O)COc3cc(O)cc(O)c3C2=O)c1O 653786540 QHDOCZYXDGGPOQ-BUAVBCDTSA-N 440.492 4.207 0 1 IIAF COc1cc2c(cc1OC)[C@]1(C[C@H]2N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962951904 JHONRVKHYVPSDS-JPYJTQIMSA-N 448.485 4.021 0 1 IIAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C(=O)O)(c2cc(Br)ccc2OC)N1 962959959 VOPOPRKMFWWEEB-LRTDBIEQSA-N 429.314 4.192 0 1 IIAF Cc1ccc([C@]2(Cn3nc(C)cc3C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962972337 UNXBPYBIMQEMJI-CVDCTZTESA-N 445.897 4.283 0 1 IIAF COC(=O)c1ccc(-c2ccccc2[C@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1F 963493035 UWQKSCBHXUDCSI-NVQXNPDNSA-N 449.478 4.156 0 1 IIAF CCOC(=O)CCC[C@]1(c2cccc(F)c2F)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963614230 WYOSTNAIXJVPPB-IZHWHUGBSA-N 433.495 4.493 0 1 IIAF C[C@H](c1ccc(-c2ccccc2)cc1)N(C)C(=O)CSc1nnnn1-c1ccc(O)cc1 1857580372 XBRIETFMSSFFJZ-QGZVFWFLSA-N 445.548 4.347 0 1 IIAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]21 1857588514 DMVFXOFRGGGXKJ-KNKQGSTJSA-N 432.457 4.124 0 1 IIAF CCCCCC(=O)N1CC[C@](C)(O)[C@H](NC(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 2356515117 AUQNCYGTSFESRS-OYRHQHFDSA-N 426.532 4.229 0 1 IIAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356655119 YHZNLGZQCYHIDM-KEHLGKBXSA-N 442.596 4.360 0 1 IIAF CC(=CC=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C)[C@@H]1O[C@H](C)[C@@](C)(O)C=C1C 2356704960 OIAYQCKIWDEKOE-LWUBYWOFSA-N 426.553 4.243 0 1 IIAF Cc1cc(NC(=O)C[S@@](=O)c2cn(Cc3cccc(Cl)c3)c3ccccc23)no1 61947081 FOCOFLINVBNUNP-LJAQVGFWSA-N 427.913 4.386 0 3 IIAF CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Br)cc12 13607558 VCOQJPVSRODBSW-INIZCTEOSA-N 448.386 4.368 0 1 IIAF CCCCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682623 DBQAETVCNRLWSC-UHFFFAOYSA-N 428.373 4.058 0 1 IIAF COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2cc(C)nc21 33970985 GHUYIIGPWBMOGY-KRWDZBQOSA-N 439.313 4.184 0 1 IIAF in-vitro O=C(Cc1ccccc1)N[C@H](Cc1c[nH]c2cc(OCc3ccccc3)ccc12)C(=O)O 40577026 IZWISKJFAJKRAP-XMMPIXPASA-N 428.488 4.102 0 1 IIAF CSc1ncc2c(n1)C[C@H](CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O 45245230 FNRRHBXSSQNLPH-ZDUSSCGKSA-N 426.517 4.104 0 1 IIAF COc1cc2nc(N3CCc4ccccc4C3)nc(NCCCOC(C)C)c2cc1OC 82136532 QFANMYRXCSCCSC-UHFFFAOYSA-N 436.556 4.437 0 1 IIAF CC(C)(C)c1cc(N2CCN(C(=O)c3ccoc3)CC2)n2nc(-c3ccccc3)cc2n1 95566816 XOXIAXVDCMDIKP-UHFFFAOYSA-N 429.524 4.249 0 1 IIAF C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccoc4)cc3)c2)C[C@@H](C)N1 95598519 HQGPLYTYMNVOCI-IYBDPMFKSA-N 429.517 4.073 0 1 IIAF CC(C)[C@@H](O)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 137700612 GAVMUEBNINHFDC-WMXBOLFTSA-N 436.677 4.381 0 1 IIAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(F)c(Br)cc3[nH]2)cc1 586937484 FLXICGDGRJPPQT-JTQLQIEISA-N 426.311 4.208 0 1 IIAF Cc1ccc(-n2cnnc2SCc2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1Cl 586967914 IVPNOBUDLGLVIC-UHFFFAOYSA-N 426.933 4.100 0 1 IIAF Brc1c[nH]c2nccc(-c3nc4ccc(I)cc4[nH]3)c12 587004202 RATFDFKRULJQOO-UHFFFAOYSA-N 439.054 4.473 0 1 IIAF COc1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)cc(Cl)c1O 587045684 BZVICIDVPWWXCG-UHFFFAOYSA-N 436.036 4.251 0 1 IIAF CC(C)c1ccc([C@@H]2[C@@H](c3cc4c5c(cccc5n3)CC4)C(=O)C(=O)N2CCC(=O)O)cc1 587212187 LTNROAWJGNIKPN-JWQCQUIFSA-N 442.515 4.168 0 1 IIAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(N3C[C@@H](C)CS3(=O)=O)c1)CC2=O 587493941 URJSZTLBRJIDPN-IQMFZBJNSA-N 429.538 4.011 0 1 IIAF CC[C@@]1(c2ccccc2OCC(=O)N(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569696 GYPFLPYOKZQOMK-OZXSUGGESA-N 447.487 4.126 0 1 IIAF CCN(CC)c1ccc(-c2nn(-c3cccc(C(=O)O)c3)c(=O)c3ccccc23)c(O)c1 587666045 YRBTZPZYGIKISM-UHFFFAOYSA-N 429.476 4.303 0 1 IIAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/C(=O)O)(c2ccc(F)cc2F)N1 587726567 XTVUXQJYLCBVSX-GDQIFOHXSA-N 426.232 4.285 0 1 IIAF COC(=O)[C@@]1(c2cn(C)c3ccccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587754441 DMJILRNDPUQDBH-LAJNKCICSA-N 431.305 4.031 0 1 IIAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCC(=O)N2CCCC2)N1 587765556 KAHLASDTRYTKIP-FPTDNZKUSA-N 447.348 4.213 0 1 IIAF CCOC(=O)C[C@@]1(c2ccccc2OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805344 FZZYGPGIFBMHNJ-ZSEKCTLFSA-N 436.321 4.328 0 1 IIAF COc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OC[C@@H]1CO1 587834389 RCXLTVPMUZZXLZ-RKFVTTHHSA-N 436.321 4.172 0 1 IIAF CCCC[C@]1(c2ccc(C3OCCO3)s2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963227281 GLPIKDMQDLBZDQ-CYFREDJKSA-N 438.549 4.374 0 1 IIAF COc1ccc(CNC(=O)C[C@H]2C(=O)N(C3CCCCC3)C[C@@H]2Cc2ccccc2)cc1 15935321 VRWCWLNCDFITHG-WIOPSUGQSA-N 434.580 4.352 0 3 IIAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCC2CCCCC2)C(=O)N1CCC1=CCCCC1 61920940 WRGSDKKPIHXIQO-QFIPXVFZSA-N 443.632 4.174 0 3 IIAF CC(C)c1cc(Cn2c3ccccc3c(=O)n2[C@@H](C)Cn2cc(-c3ccccc3)nn2)on1 95601317 CJWDLODXIAHOEA-SFHVURJKSA-N 442.523 4.482 0 3 IIAF